HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=1722",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=1720",
"results": [
{
"id": "mp-1077670",
"created_at": "2022-09-04T14:43:16.326155Z",
"structure_string": "Sr6 Ca2 Mn3 Fe5 O24\n1.0\n7.769354 0.000000 0.000000\n0.000000 7.774208 0.000000\n0.000000 0.000947 7.794095\nSr Ca Mn Fe O\n6 2 3 5 24\ndirect\n0.749652 0.749700 0.250995 Sr\n0.749702 0.749698 0.748960 Sr\n0.250338 0.749688 0.748943 Sr\n0.749702 0.250302 0.251040 Sr\n0.749652 0.250300 0.749005 Sr\n0.250338 0.250312 0.251057 Sr\n0.250540 0.749567 0.251490 Ca\n0.250540 0.250433 0.748510 Ca\n0.498738 0.000000 0.500000 Mn\n0.001351 0.500000 0.500000 Mn\n0.499025 0.500000 0.500000 Mn\n0.001441 0.000000 0.000000 Fe\n0.001390 0.000000 0.500000 Fe\n0.498668 0.000000 0.000000 Fe\n0.001280 0.500000 0.000000 Fe\n0.498664 0.500000 0.000000 Fe\n0.002945 0.751064 0.001703 O\n0.003069 0.746504 0.498159 O\n0.497034 0.749747 0.001743 O\n0.496626 0.749515 0.497673 O\n0.002945 0.248936 0.998297 O\n0.003069 0.253496 0.501841 O\n0.497034 0.250253 0.998257 O\n0.496626 0.250485 0.502327 O\n0.751082 0.000000 0.000000 O\n0.746542 0.000000 0.500000 O\n0.248991 0.000000 0.000000 O\n0.253560 0.000000 0.500000 O\n0.749688 0.500000 0.000000 O\n0.749492 0.500000 0.500000 O\n0.250249 0.500000 0.000000 O\n0.250534 0.500000 0.500000 O\n0.003064 0.998182 0.248114 O\n0.003064 0.001818 0.751886 O\n0.496756 0.998085 0.253073 O\n0.496756 0.001915 0.746927 O\n0.003176 0.501935 0.253077 O\n0.003176 0.498065 0.746923 O\n0.496749 0.501961 0.253091 O\n0.496749 0.498039 0.746909 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 5.05779734192936,
"density_atomic": 0.08496757633415497,
"volume": 470.76781197913186,
"volume_molar": 7.087575072538866,
"formula_full": "Sr6 Ca2 Mn3 Fe5 O24",
"formula_reduced": "Sr6Ca2Mn3Fe5O24",
"formula_anonymous": "A2B3C5D6E24",
"energy": -294.7610746,
"energy_per_atom": -7.3690268649999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.9890746,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.8289276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.985000Z",
"spacegroup": 3
},
{
"id": "mp-976322",
"created_at": "2022-09-04T14:43:16.330268Z",
"structure_string": "Li3 Pt1\n1.0\n-1.964275 1.964275 3.640298\n1.964275 -1.964275 3.640298\n1.964275 1.964275 -3.640298\nLi Pt\n3 1\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Pt"
],
"chemical_system": "Li-Pt",
"density": 6.381375689571139,
"density_atomic": 0.0711964737749492,
"volume": 56.18255775762055,
"volume_molar": 8.458481776830524,
"formula_full": "Li3 Pt1",
"formula_reduced": "Li3Pt",
"formula_anonymous": "AB3",
"energy": -13.45240225,
"energy_per_atom": -3.3631005625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.45240225,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.312000Z",
"spacegroup": 139
},
{
"id": "mp-1181783",
"created_at": "2022-09-04T14:43:16.331800Z",
"structure_string": "Fe2 F6\n1.0\n1.597171 4.295913 8.270013\n-3.045304 4.304903 5.383164\n-1.601773 -4.322829 -2.850137\nFe F\n2 6\ndirect\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500226 0.332655 0.573638 F\n0.095709 0.250000 0.191418 F\n0.073412 0.167345 0.573638 F\n0.499774 0.667345 0.426362 F\n0.904291 0.750000 0.808582 F\n0.926588 0.832655 0.426362 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"F"
],
"chemical_system": "F-Fe",
"density": 3.433776364934121,
"density_atomic": 0.07330253883236501,
"volume": 109.13673833719642,
"volume_molar": 8.215460004423564,
"formula_full": "Fe2 F6",
"formula_reduced": "FeF3",
"formula_anonymous": "AB3",
"energy": -49.45459631,
"energy_per_atom": -6.18182453875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.17059631,
"band_gap": 3.0028,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.948000Z",
"spacegroup": 15
},
{
"id": "mp-1225183",
"created_at": "2022-09-04T14:43:16.465005Z",
"structure_string": "Fe6 Te4 Se2\n1.0\n3.618975 0.000000 0.000000\n0.000000 3.618975 0.000000\n0.000000 0.000000 18.844184\nFe Te Se\n6 4 2\ndirect\n0.500000 0.000000 0.999722 Fe\n0.500000 0.000000 0.336939 Fe\n0.500000 0.000000 0.669912 Fe\n0.000000 0.500000 0.999722 Fe\n0.000000 0.500000 0.336939 Fe\n0.000000 0.500000 0.669912 Fe\n0.500000 0.500000 0.239797 Te\n0.500000 0.500000 0.572530 Te\n0.500000 0.500000 0.902417 Te\n0.000000 0.000000 0.096878 Te\n0.000000 0.000000 0.421110 Se\n0.000000 0.000000 0.754123 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Fe",
"Te",
"Se"
],
"chemical_system": "Fe-Se-Te",
"density": 6.7510350653103455,
"density_atomic": 0.04862199159215591,
"volume": 246.80190191830678,
"volume_molar": 12.385631609897978,
"formula_full": "Fe6 Te4 Se2",
"formula_reduced": "Fe3Te2Se",
"formula_anonymous": "AB2C3",
"energy": -74.43198797000001,
"energy_per_atom": -6.202665664166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.79998797,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.773729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.830000Z",
"spacegroup": 99
},
{
"id": "mp-1291363",
"created_at": "2022-09-04T14:43:16.334977Z",
"structure_string": "Li4 Ti2 Cr6 O16\n1.0\n2.969846 -5.169325 0.024269\n8.893802 5.160115 0.000981\n0.012885 -3.461607 4.853107\nLi Ti Cr O\n4 2 6 16\ndirect\n0.936416 0.187709 0.123189 Li\n0.435406 0.687668 0.124213 Li\n0.564581 0.312331 0.875817 Li\n0.063584 0.812291 0.876808 Li\n0.754386 0.749995 0.495655 Ti\n0.245577 0.249991 0.504469 Ti\n0.500027 0.000014 0.499982 Cr\n0.000004 0.499994 0.000018 Cr\n0.499995 0.000024 0.000003 Cr\n0.500008 0.500010 0.499965 Cr\n0.000048 0.999940 0.499894 Cr\n0.999975 0.500001 0.500014 Cr\n0.856505 0.395598 0.271021 O\n0.375480 0.895653 0.252008 O\n0.624555 0.104359 0.747983 O\n0.143485 0.604398 0.728940 O\n0.636222 0.618949 0.712860 O\n0.143107 0.123604 0.713008 O\n0.634422 0.619625 0.272274 O\n0.152607 0.119688 0.254143 O\n0.089383 0.623654 0.266711 O\n0.593849 0.119043 0.255276 O\n0.406151 0.880985 0.744729 O\n0.910596 0.376346 0.733305 O\n0.847357 0.880320 0.745880 O\n0.365567 0.380381 0.727739 O\n0.856937 0.876387 0.286969 O\n0.363769 0.381040 0.287129 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.8691975054316283,
"density_atomic": 0.09435385108314483,
"volume": 296.7552429346666,
"volume_molar": 6.382506586501992,
"formula_full": "Li4 Ti2 Cr6 O16",
"formula_reduced": "Li2TiCr3O8",
"formula_anonymous": "AB2C3D8",
"energy": -232.43132168,
"energy_per_atom": -8.30111863142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.44532168,
"band_gap": 0.9263,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.357000Z",
"spacegroup": 15
},
{
"id": "mp-758371",
"created_at": "2022-09-04T14:43:16.341578Z",
"structure_string": "Yb1 Al1 O3\n1.0\n3.710215 0.000000 0.000000\n0.000000 3.710215 0.000000\n0.000000 0.000000 3.710215\nYb Al O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Yb",
"Al",
"O"
],
"chemical_system": "Al-O-Yb",
"density": 8.063769631725124,
"density_atomic": 0.0978977642452119,
"volume": 51.07368935899418,
"volume_molar": 6.151458929047542,
"formula_full": "Yb1 Al1 O3",
"formula_reduced": "YbAlO3",
"formula_anonymous": "ABC3",
"energy": -36.14418692,
"energy_per_atom": -7.228837384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.08318692,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4632063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.960000Z",
"spacegroup": 221
},
{
"id": "mp-1042329",
"created_at": "2022-09-04T14:43:16.346723Z",
"structure_string": "Ba2 Al1 Bi3 O8\n1.0\n4.311985 0.000000 0.000000\n0.000000 4.311985 0.000000\n0.000000 0.000000 13.632730\nBa Al Bi O\n2 1 3 8\ndirect\n0.500000 0.500000 0.146893 Ba\n0.500000 0.500000 0.853107 Ba\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.349819 Bi\n0.000000 0.000000 0.000000 Bi\n0.000000 0.000000 0.650181 Bi\n0.000000 0.500000 0.406453 O\n0.500000 0.000000 0.406453 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.176431 O\n0.000000 0.500000 0.593547 O\n0.500000 0.000000 0.593547 O\n0.000000 0.000000 0.823569 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Al",
"Bi",
"O"
],
"chemical_system": "Al-Ba-Bi-O",
"density": 6.921669416850536,
"density_atomic": 0.05523199360086833,
"volume": 253.47627502223457,
"volume_molar": 10.903355767888348,
"formula_full": "Ba2 Al1 Bi3 O8",
"formula_reduced": "Ba2AlBi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -84.65322264,
"energy_per_atom": -6.04665876,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.15722264,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.260000Z",
"spacegroup": 123
},
{
"id": "mp-1017489",
"created_at": "2022-09-04T14:43:16.349784Z",
"structure_string": "Ce2 Mg12 Cd2\n1.0\n5.120740 0.000000 0.000000\n0.000000 6.578593 0.000000\n0.000000 0.000000 11.579599\nCe Mg Cd\n2 12 2\ndirect\n0.000000 0.500000 0.328221 Ce\n0.000000 0.000000 0.828221 Ce\n0.000000 0.745082 0.078859 Mg\n0.000000 0.254918 0.078859 Mg\n0.000000 0.000000 0.338559 Mg\n0.500000 0.241716 0.422347 Mg\n0.500000 0.758284 0.422347 Mg\n0.500000 0.000000 0.169700 Mg\n0.000000 0.245082 0.578859 Mg\n0.000000 0.754918 0.578859 Mg\n0.000000 0.500000 0.838559 Mg\n0.500000 0.741716 0.922347 Mg\n0.500000 0.258284 0.922347 Mg\n0.500000 0.500000 0.669700 Mg\n0.500000 0.500000 0.161109 Cd\n0.500000 0.000000 0.661109 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Cd"
],
"chemical_system": "Cd-Ce-Mg",
"density": 3.3915035965662885,
"density_atomic": 0.04101670020333837,
"volume": 390.08501221894375,
"volume_molar": 14.682167824679995,
"formula_full": "Ce2 Mg12 Cd2",
"formula_reduced": "CeMg6Cd",
"formula_anonymous": "ABC6",
"energy": -32.43290851,
"energy_per_atom": -2.027056781875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.43290851,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5332674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.542000Z",
"spacegroup": 38
},
{
"id": "mp-1196390",
"created_at": "2022-09-04T14:43:16.350143Z",
"structure_string": "Cu4 Sb12 Xe4 F92\n1.0\n10.470251 0.000000 0.000000\n0.000000 11.098746 0.000000\n0.000000 10.999301 16.035621\nCu Sb Xe F\n4 12 4 92\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.706064 0.222502 0.482965 Sb\n0.793936 0.222502 0.982965 Sb\n0.293936 0.777498 0.517035 Sb\n0.206064 0.777498 0.017035 Sb\n0.788368 0.696820 0.509041 Sb\n0.711632 0.696820 0.009041 Sb\n0.211632 0.303180 0.490959 Sb\n0.288368 0.303180 0.990959 Sb\n0.993327 0.205696 0.256798 Sb\n0.506673 0.205696 0.756798 Sb\n0.006673 0.794304 0.743202 Sb\n0.493327 0.794304 0.243202 Sb\n0.945691 0.788670 0.255812 Xe\n0.554309 0.788670 0.755812 Xe\n0.054309 0.211330 0.744188 Xe\n0.445691 0.211330 0.244188 Xe\n0.060338 0.651562 0.254279 F\n0.439662 0.651562 0.754279 F\n0.939662 0.348438 0.745721 F\n0.560338 0.348438 0.245721 F\n0.076425 0.774112 0.332515 F\n0.423575 0.774112 0.832515 F\n0.923575 0.225888 0.667485 F\n0.576425 0.225888 0.167485 F\n0.851758 0.763976 0.176998 F\n0.648242 0.763976 0.676998 F\n0.148242 0.236024 0.823002 F\n0.351758 0.236024 0.323002 F\n0.055086 0.931173 0.163155 F\n0.444914 0.931173 0.663155 F\n0.944914 0.068827 0.836845 F\n0.555086 0.068827 0.336845 F\n0.869558 0.605086 0.347442 F\n0.630442 0.605086 0.847442 F\n0.130442 0.394914 0.652558 F\n0.369558 0.394914 0.152558 F\n0.576303 0.342820 0.492915 F\n0.923697 0.342820 0.992915 F\n0.423697 0.657180 0.507085 F\n0.076303 0.657180 0.007085 F\n0.685709 0.070406 0.598303 F\n0.814291 0.070406 0.098303 F\n0.314291 0.929594 0.401697 F\n0.185709 0.929594 0.901697 F\n0.577318 0.137328 0.455947 F\n0.922682 0.137328 0.955947 F\n0.422682 0.862672 0.544053 F\n0.077318 0.862672 0.044053 F\n0.837159 0.099499 0.473080 F\n0.662841 0.099499 0.973080 F\n0.162841 0.900501 0.526920 F\n0.337159 0.900501 0.026920 F\n0.727486 0.372344 0.368626 F\n0.772514 0.372344 0.868626 F\n0.272514 0.627656 0.631374 F\n0.227486 0.627656 0.131374 F\n0.836963 0.302268 0.512554 F\n0.663037 0.302268 0.012554 F\n0.163037 0.697732 0.487446 F\n0.336963 0.697732 0.987446 F\n0.666506 0.588086 0.482365 F\n0.833494 0.588086 0.982365 F\n0.333494 0.411914 0.517635 F\n0.166506 0.411914 0.017635 F\n0.910596 0.549608 0.540092 F\n0.589404 0.549608 0.040092 F\n0.089404 0.450392 0.459908 F\n0.410596 0.450392 0.959908 F\n0.845883 0.798459 0.395404 F\n0.654117 0.798459 0.895404 F\n0.154117 0.201541 0.604596 F\n0.345883 0.201541 0.104596 F\n0.908191 0.806506 0.531250 F\n0.591809 0.806506 0.031250 F\n0.091809 0.193494 0.468750 F\n0.408191 0.193494 0.968750 F\n0.664040 0.844328 0.473365 F\n0.835960 0.844328 0.973365 F\n0.335960 0.155672 0.526635 F\n0.164040 0.155672 0.026635 F\n0.723872 0.591238 0.619338 F\n0.776128 0.591238 0.119338 F\n0.276128 0.408762 0.380662 F\n0.223872 0.408762 0.880662 F\n0.020080 0.056998 0.376152 F\n0.479920 0.056998 0.876152 F\n0.979920 0.943002 0.623848 F\n0.520080 0.943002 0.123848 F\n0.953609 0.051447 0.241614 F\n0.546391 0.051447 0.741614 F\n0.046391 0.948553 0.758386 F\n0.453609 0.948553 0.258386 F\n0.169632 0.182003 0.237504 F\n0.330368 0.182003 0.737504 F\n0.830368 0.817997 0.762496 F\n0.669632 0.817997 0.262496 F\n0.970475 0.348580 0.138397 F\n0.529525 0.348580 0.638397 F\n0.029525 0.651420 0.861603 F\n0.470475 0.651420 0.361603 F\n0.038885 0.352652 0.273166 F\n0.461115 0.352652 0.773166 F\n0.961115 0.647348 0.726834 F\n0.538885 0.647348 0.226834 F\n0.817963 0.213980 0.277339 F\n0.682037 0.213980 0.777339 F\n0.182037 0.786020 0.722661 F\n0.317963 0.786020 0.222661 F\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Cu",
"Sb",
"Xe",
"F"
],
"chemical_system": "Cu-F-Sb-Xe",
"density": 3.554048052829835,
"density_atomic": 0.06010370358083204,
"volume": 1863.445899791747,
"volume_molar": 10.019583488563175,
"formula_full": "Cu4 Sb12 Xe4 F92",
"formula_reduced": "CuSb3XeF23",
"formula_anonymous": "ABC3D23",
"energy": -475.46186251,
"energy_per_atom": -4.245195200982143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -432.95786251,
"band_gap": 0.5704000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2640764,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.494000Z",
"spacegroup": 14
},
{
"id": "mp-1218434",
"created_at": "2022-09-04T14:43:16.356903Z",
"structure_string": "Sr1 Bi3 I3 O4\n1.0\n-2.031331 2.031331 16.394568\n2.031331 -2.031331 16.394568\n2.031331 2.031331 -16.394568\nSr Bi I O\n1 3 3 4\ndirect\n0.648387 0.648387 0.000000 Sr\n0.929568 0.929568 0.000000 Bi\n0.075003 0.075003 0.000000 Bi\n0.354943 0.354943 0.000000 Bi\n0.489713 0.489713 0.000000 I\n0.800856 0.800856 0.000000 I\n0.206330 0.206330 0.000000 I\n0.894088 0.394088 0.500000 O\n0.394088 0.894088 0.500000 O\n0.103512 0.603512 0.500000 O\n0.603512 0.103512 0.500000 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Sr",
"Bi",
"I",
"O"
],
"chemical_system": "Bi-I-O-Sr",
"density": 7.11398853969807,
"density_atomic": 0.04065100844820828,
"volume": 270.5959930616391,
"volume_molar": 14.814246902810671,
"formula_full": "Sr1 Bi3 I3 O4",
"formula_reduced": "SrBi3I3O4",
"formula_anonymous": "AB3C3D4",
"energy": -56.11017133,
"energy_per_atom": -5.100924666363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.22517133000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.138000Z",
"spacegroup": 107
},
{
"id": "mp-561491",
"created_at": "2022-09-04T14:43:16.359948Z",
"structure_string": "K1 Na1 Mg2 Si4 O10 F2\n1.0\n4.586468 2.675215 0.000000\n-4.586468 2.675215 0.000000\n0.000000 2.053040 10.224546\nK Na Mg Si O F\n1 1 2 4 10 2\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 Na\n0.334018 0.665982 0.500000 Mg\n0.665982 0.334018 0.500000 Mg\n0.911040 0.251227 0.772605 Si\n0.748773 0.088960 0.227395 Si\n0.251227 0.911040 0.772605 Si\n0.088960 0.748773 0.227395 Si\n0.322397 0.958959 0.616538 O\n0.051958 0.051958 0.829106 O\n0.060678 0.555511 0.838742 O\n0.939322 0.444489 0.161258 O\n0.677603 0.041041 0.383462 O\n0.948042 0.948042 0.170894 O\n0.958959 0.322397 0.616538 O\n0.444489 0.939322 0.161258 O\n0.041041 0.677603 0.383462 O\n0.555511 0.060678 0.838742 O\n0.405259 0.405259 0.392595 F\n0.594741 0.594741 0.607405 F\n",
"nsites": 20,
"nelements": 6,
"elements": [
"K",
"Na",
"Mg",
"Si",
"O",
"F"
],
"chemical_system": "F-K-Mg-Na-O-Si",
"density": 2.786454496883493,
"density_atomic": 0.07971111942925588,
"volume": 250.90602344068355,
"volume_molar": 7.554956953458279,
"formula_full": "K1 Na1 Mg2 Si4 O10 F2",
"formula_reduced": "KNaMg2Si4(O5F)2",
"formula_anonymous": "ABC2D2E4F10",
"energy": -145.15664983000002,
"energy_per_atom": -7.257832491500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.36264983,
"band_gap": 5.2575,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005119,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.804000Z",
"spacegroup": 12
},
{
"id": "mp-8743",
"created_at": "2022-09-04T14:43:16.362982Z",
"structure_string": "Ho2 Co2 Si4\n1.0\n1.997909 -8.070501 0.000000\n1.997909 8.070501 0.000000\n0.000000 0.000000 3.955886\nHo Co Si\n2 2 4\ndirect\n0.107487 0.892513 0.250000 Ho\n0.892513 0.107487 0.750000 Ho\n0.321043 0.678957 0.250000 Co\n0.678957 0.321043 0.750000 Co\n0.249878 0.750122 0.750000 Si\n0.750122 0.249878 0.250000 Si\n0.542363 0.457637 0.750000 Si\n0.457637 0.542363 0.250000 Si\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ho",
"Co",
"Si"
],
"chemical_system": "Co-Ho-Si",
"density": 7.290220991210933,
"density_atomic": 0.06271046552350992,
"volume": 127.57041321915924,
"volume_molar": 9.603087315214271,
"formula_full": "Ho2 Co2 Si4",
"formula_reduced": "HoCoSi2",
"formula_anonymous": "ABC2",
"energy": -50.99318942,
"energy_per_atom": -6.3741486775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.27718942,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.363000Z",
"spacegroup": 63
}
]
}