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=decomposes_to&page=11542",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=11540",
"results": [
{
"id": "mp-1048803",
"created_at": "2022-09-04T14:47:13.359116Z",
"structure_string": "Al8 Ni4 O16\n1.0\n1.660924 4.696410 2.877347\n-5.100208 -0.000760 2.943727\n3.283434 -4.648192 5.692104\nAl Ni O\n8 4 16\ndirect\n0.500007 0.000381 0.499949 Al\n0.000051 0.499595 0.000029 Al\n0.250011 0.749612 0.749856 Al\n0.749993 0.250444 0.250113 Al\n0.999975 0.000385 0.499992 Al\n0.500046 0.499604 0.000019 Al\n0.250016 0.249600 0.750185 Al\n0.749993 0.750428 0.249884 Al\n0.249926 0.500233 0.381825 Ni\n0.249633 0.998985 0.118258 Ni\n0.750075 0.999582 0.881578 Ni\n0.750164 0.500861 0.618297 Ni\n0.250003 0.215986 0.512264 O\n0.750080 0.715626 0.012030 O\n0.749973 0.784848 0.487609 O\n0.250011 0.283603 0.988067 O\n0.028572 0.999542 0.739432 O\n0.528502 0.500371 0.239481 O\n0.971436 0.000525 0.260578 O\n0.471448 0.499606 0.760564 O\n0.471396 0.999562 0.739411 O\n0.971512 0.500389 0.239463 O\n0.249941 0.784521 0.512091 O\n0.750017 0.284021 0.012231 O\n0.750039 0.216445 0.488098 O\n0.250064 0.715156 0.987591 O\n0.528515 0.000506 0.260525 O\n0.028605 0.499583 0.760583 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Ni-O",
"density": 4.3031854223409916,
"density_atomic": 0.10268696949764526,
"volume": 272.67335025056,
"volume_molar": 5.8645617739630485,
"formula_full": "Al8 Ni4 O16",
"formula_reduced": "Al2NiO4",
"formula_anonymous": "AB2C4",
"energy": -210.10770594,
"energy_per_atom": -7.503846640714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.95170594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.687000Z",
"spacegroup": 74
},
{
"id": "mp-754971",
"created_at": "2022-09-04T14:47:13.468021Z",
"structure_string": "Cs6 Tm2 O6\n1.0\n6.448705 3.982095 0.000000\n-6.448705 3.982095 0.000000\n0.000000 1.517663 7.478256\nCs Tm O\n6 2 6\ndirect\n0.640757 0.640757 0.650800 Cs\n0.789531 0.210469 0.500000 Cs\n0.210469 0.789531 0.500000 Cs\n0.737755 0.262245 0.000000 Cs\n0.262245 0.737755 0.000000 Cs\n0.359243 0.359243 0.349200 Cs\n0.829779 0.829779 0.148984 Tm\n0.170221 0.170221 0.851016 Tm\n0.899850 0.899850 0.859083 O\n0.568832 0.835734 0.263770 O\n0.835734 0.568832 0.263770 O\n0.164266 0.431168 0.736230 O\n0.431168 0.164266 0.736230 O\n0.100150 0.100150 0.140917 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cs",
"Tm",
"O"
],
"chemical_system": "Cs-O-Tm",
"density": 5.323504867100543,
"density_atomic": 0.03645134727850296,
"volume": 384.0735952236379,
"volume_molar": 16.521037518828653,
"formula_full": "Cs6 Tm2 O6",
"formula_reduced": "Cs3TmO3",
"formula_anonymous": "AB3C3",
"energy": -75.20891585,
"energy_per_atom": -5.372065417857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.08691585,
"band_gap": 2.267,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.491000Z",
"spacegroup": 12
},
{
"id": "mp-4066",
"created_at": "2022-09-04T14:47:13.209751Z",
"structure_string": "K16 Ga16 O32\n1.0\n5.610399 0.000000 0.000000\n0.000000 11.251359 0.000000\n0.000000 0.000000 15.958160\nK Ga O\n16 16 32\ndirect\n0.293751 0.266342 0.316119 K\n0.793751 0.233658 0.683881 K\n0.706249 0.766342 0.183881 K\n0.206249 0.733658 0.816119 K\n0.706249 0.733658 0.683881 K\n0.206249 0.766342 0.316119 K\n0.293751 0.233658 0.816119 K\n0.793751 0.266342 0.183881 K\n0.257091 0.013870 0.439311 K\n0.757091 0.486130 0.560689 K\n0.742909 0.513870 0.060689 K\n0.242909 0.986130 0.939311 K\n0.742909 0.986130 0.560689 K\n0.242909 0.513870 0.439311 K\n0.257091 0.486130 0.939311 K\n0.757091 0.013870 0.060689 K\n0.777773 0.262538 0.435493 Ga\n0.277773 0.237462 0.564507 Ga\n0.222227 0.762538 0.064507 Ga\n0.722227 0.737462 0.935493 Ga\n0.222227 0.737462 0.564507 Ga\n0.722227 0.762538 0.435493 Ga\n0.777773 0.237462 0.935493 Ga\n0.277773 0.262538 0.064507 Ga\n0.766681 0.009344 0.310982 Ga\n0.266681 0.490656 0.689018 Ga\n0.233319 0.509344 0.189018 Ga\n0.733319 0.990656 0.810982 Ga\n0.233319 0.990656 0.689018 Ga\n0.733319 0.509344 0.310982 Ga\n0.766681 0.490656 0.810982 Ga\n0.266681 0.009344 0.189018 Ga\n0.445811 0.980647 0.286150 O\n0.945811 0.519353 0.713850 O\n0.554189 0.480647 0.213850 O\n0.054189 0.019353 0.786150 O\n0.554189 0.019353 0.713850 O\n0.054189 0.480647 0.286150 O\n0.445811 0.519353 0.786150 O\n0.945811 0.980647 0.213850 O\n0.839196 0.165468 0.343242 O\n0.339196 0.334532 0.656758 O\n0.160804 0.665468 0.156758 O\n0.660804 0.834532 0.843242 O\n0.160804 0.834532 0.656758 O\n0.660804 0.665468 0.343242 O\n0.839196 0.334532 0.843242 O\n0.560916 0.305513 0.010098 O\n0.645235 0.406023 0.397658 O\n0.145235 0.093977 0.602342 O\n0.354765 0.906023 0.102342 O\n0.854765 0.593977 0.897658 O\n0.354765 0.593977 0.602342 O\n0.854765 0.906023 0.397658 O\n0.645235 0.093977 0.897658 O\n0.145235 0.406023 0.102342 O\n0.060916 0.305513 0.489902 O\n0.560916 0.194487 0.510098 O\n0.939084 0.805513 0.010098 O\n0.439084 0.694487 0.989902 O\n0.939084 0.694487 0.510098 O\n0.439084 0.805513 0.489902 O\n0.060916 0.194487 0.989902 O\n0.339196 0.165468 0.156758 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"K",
"Ga",
"O"
],
"chemical_system": "Ga-K-O",
"density": 3.7140879433040244,
"density_atomic": 0.06353286326973268,
"volume": 1007.3526786961271,
"volume_molar": 9.478780665736142,
"formula_full": "K16 Ga16 O32",
"formula_reduced": "KGaO2",
"formula_anonymous": "ABC2",
"energy": -364.88473341,
"energy_per_atom": -5.70132395953125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.90073341,
"band_gap": 3.1289,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031646,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.118000Z",
"spacegroup": 61
},
{
"id": "mp-1247496",
"created_at": "2022-09-04T14:47:13.218555Z",
"structure_string": "Mn16 Te12 N8\n1.0\n6.423314 0.000000 0.000000\n0.000000 10.679821 0.000000\n-0.000000 0.000000 9.726266\nMn Te N\n16 12 8\ndirect\n0.655098 0.250000 0.941597 Mn\n0.155098 0.250000 0.558403 Mn\n0.344902 0.750000 0.058403 Mn\n0.844902 0.750000 0.441597 Mn\n0.808392 0.250000 0.426963 Mn\n0.308392 0.250000 0.073037 Mn\n0.191608 0.750000 0.573037 Mn\n0.691608 0.750000 0.926963 Mn\n0.696038 0.491779 0.060481 Mn\n0.196038 0.008221 0.439519 Mn\n0.303962 0.991779 0.939519 Mn\n0.803962 0.508221 0.560481 Mn\n0.303962 0.508221 0.939519 Mn\n0.803962 0.991779 0.560481 Mn\n0.696038 0.008221 0.060481 Mn\n0.196038 0.491779 0.439519 Mn\n0.909642 0.250000 0.155982 Te\n0.409642 0.250000 0.344018 Te\n0.090358 0.750000 0.844018 Te\n0.590358 0.750000 0.655982 Te\n0.574417 0.570805 0.330427 Te\n0.074417 0.929195 0.169573 Te\n0.425583 0.070805 0.669573 Te\n0.925583 0.429195 0.830427 Te\n0.425583 0.429195 0.669573 Te\n0.925583 0.070805 0.830427 Te\n0.574417 0.929195 0.330427 Te\n0.074417 0.570805 0.169573 Te\n0.527119 0.619819 0.984245 N\n0.027119 0.880181 0.515755 N\n0.472881 0.119819 0.015755 N\n0.972881 0.380181 0.484245 N\n0.472881 0.380181 0.015755 N\n0.972881 0.119819 0.484245 N\n0.527119 0.880181 0.984245 N\n0.027119 0.619819 0.515755 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"Te",
"N"
],
"chemical_system": "Mn-N-Te",
"density": 6.2772594656004665,
"density_atomic": 0.05395519065876848,
"volume": 667.2203278397552,
"volume_molar": 11.161374256067647,
"formula_full": "Mn16 Te12 N8",
"formula_reduced": "Mn4Te3N2",
"formula_anonymous": "A2B3C4",
"energy": -262.4458381,
"energy_per_atom": -7.290162169444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.4938381,
"band_gap": 0.0509000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.008396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.682000Z",
"spacegroup": 62
},
{
"id": "mp-1213505",
"created_at": "2022-09-04T14:47:13.241284Z",
"structure_string": "Er8 C4 O28\n1.0\n5.917227 0.000000 0.000000\n0.000000 6.382719 0.000000\n0.000000 1.528881 15.982015\nEr C O\n8 4 28\ndirect\n0.233133 0.925294 0.575861 Er\n0.766867 0.074706 0.424139 Er\n0.733133 0.074706 0.924139 Er\n0.266867 0.925294 0.075861 Er\n0.232618 0.897113 0.823353 Er\n0.767382 0.102887 0.176647 Er\n0.732618 0.102887 0.676647 Er\n0.267382 0.897113 0.323353 Er\n0.423007 0.426469 0.618133 C\n0.576993 0.573531 0.381867 C\n0.923007 0.573531 0.881867 C\n0.076993 0.426469 0.118133 C\n0.877692 0.923632 0.051968 O\n0.122308 0.076368 0.948032 O\n0.377692 0.076368 0.448032 O\n0.622308 0.923632 0.551968 O\n0.409116 0.865355 0.951115 O\n0.590884 0.134645 0.048885 O\n0.909116 0.134645 0.548885 O\n0.090884 0.865355 0.451115 O\n0.288787 0.575530 0.595006 O\n0.711213 0.424470 0.404994 O\n0.788787 0.424470 0.904994 O\n0.211213 0.575530 0.095006 O\n0.853786 0.768785 0.878525 O\n0.146214 0.231215 0.121475 O\n0.353786 0.231215 0.621475 O\n0.646214 0.768785 0.378525 O\n0.483367 0.852663 0.721238 O\n0.516633 0.147337 0.278762 O\n0.983367 0.147337 0.778762 O\n0.016633 0.852663 0.221238 O\n0.042523 0.892545 0.699760 O\n0.957477 0.107455 0.300240 O\n0.542523 0.107455 0.800240 O\n0.457477 0.892545 0.199760 O\n0.129210 0.547067 0.860069 O\n0.870790 0.452933 0.139931 O\n0.629210 0.452933 0.639931 O\n0.370790 0.547067 0.360069 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Er",
"C",
"O"
],
"chemical_system": "C-Er-O",
"density": 5.045638659955892,
"density_atomic": 0.06626809744049174,
"volume": 603.6086977737622,
"volume_molar": 9.087541354884735,
"formula_full": "Er8 C4 O28",
"formula_reduced": "Er2CO7",
"formula_anonymous": "AB2C7",
"energy": -304.52249613,
"energy_per_atom": -7.61306240325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.28649613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0066925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.180000Z",
"spacegroup": 14
},
{
"id": "mp-1221077",
"created_at": "2022-09-04T14:47:13.319196Z",
"structure_string": "Na2 Ca2 Mg2 Cr2 Si8 O24\n1.0\n-4.694881 4.468320 1.400970\n-4.694880 -4.468321 1.400975\n-0.031759 -0.000006 10.670712\nNa Ca Mg Cr Si O\n2 2 2 2 8 24\ndirect\n0.701289 0.298729 0.375017 Na\n0.701270 0.298707 0.874989 Na\n0.302101 0.697898 0.125003 Ca\n0.302125 0.697870 0.625001 Ca\n0.091503 0.908486 0.374985 Mg\n0.091512 0.908496 0.875001 Mg\n0.905758 0.094274 0.624981 Cr\n0.905458 0.094560 0.125004 Cr\n0.619738 0.804128 0.363725 Si\n0.619746 0.804121 0.863716 Si\n0.195869 0.380238 0.386275 Si\n0.195861 0.380261 0.886287 Si\n0.382190 0.198061 0.132780 Si\n0.382203 0.198019 0.632791 Si\n0.801950 0.617828 0.117214 Si\n0.801975 0.617799 0.617211 Si\n0.802837 0.968615 0.314857 O\n0.802867 0.968577 0.814863 O\n0.031413 0.197113 0.435157 O\n0.031381 0.197157 0.935145 O\n0.198167 0.032588 0.174860 O\n0.198229 0.032502 0.674884 O\n0.967444 0.801804 0.075143 O\n0.967497 0.801770 0.575122 O\n0.629641 0.662516 0.249635 O\n0.629666 0.662493 0.749634 O\n0.337487 0.370349 0.000369 O\n0.337496 0.370338 0.500364 O\n0.359719 0.336107 0.248824 O\n0.359672 0.336063 0.748834 O\n0.663919 0.640311 0.001175 O\n0.663927 0.640321 0.501169 O\n0.385877 0.886901 0.408112 O\n0.385900 0.886902 0.908112 O\n0.113045 0.614067 0.341873 O\n0.113095 0.614111 0.841892 O\n0.615201 0.105151 0.095790 O\n0.615188 0.105130 0.595851 O\n0.894924 0.384818 0.154194 O\n0.894863 0.384815 0.654161 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mg",
"Cr",
"Si",
"O"
],
"chemical_system": "Ca-Cr-Mg-Na-O-Si",
"density": 3.2943197001557234,
"density_atomic": 0.08942390303793184,
"volume": 447.30769560609315,
"volume_molar": 6.734374764927817,
"formula_full": "Na2 Ca2 Mg2 Cr2 Si8 O24",
"formula_reduced": "NaCaMgCr(SiO3)4",
"formula_anonymous": "ABCDE4F12",
"energy": -316.21153223,
"energy_per_atom": -7.90528830575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.72553223,
"band_gap": 3.5919000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.403000Z",
"spacegroup": 5
},
{
"id": "mp-631194",
"created_at": "2022-09-04T14:47:13.323056Z",
"structure_string": "La6 Ga8 Cl2\n1.0\n-4.132105 4.132105 5.729898\n4.132105 -4.132105 5.729898\n4.132105 4.132105 -5.729898\nLa Ga Cl\n6 8 2\ndirect\n0.660974 0.160974 0.821947 La\n0.160974 0.339026 0.500000 La\n0.839026 0.660974 0.500000 La\n0.750000 0.750000 0.000000 La\n0.339026 0.839026 0.178053 La\n0.250000 0.250000 0.000000 La\n0.943900 0.443900 0.786299 Ga\n0.842399 0.056100 0.500000 Ga\n0.342399 0.842399 0.786299 Ga\n0.443900 0.657601 0.500000 Ga\n0.556100 0.342399 0.500000 Ga\n0.056100 0.556100 0.213701 Ga\n0.157601 0.943900 0.500000 Ga\n0.657601 0.157601 0.213701 Ga\n0.500000 0.500000 0.000000 Cl\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Ga",
"Cl"
],
"chemical_system": "Cl-Ga-La",
"density": 6.2041654807954245,
"density_atomic": 0.04088560257786798,
"volume": 391.3358001640668,
"volume_molar": 14.72924545634526,
"formula_full": "La6 Ga8 Cl2",
"formula_reduced": "La3Ga4Cl",
"formula_anonymous": "AB3C4",
"energy": -74.71877753999999,
"energy_per_atom": -4.669923596249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.49077754,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0094225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.085000Z",
"spacegroup": 140
},
{
"id": "mp-849065",
"created_at": "2022-09-04T14:47:13.660926Z",
"structure_string": "V2 S2\n1.0\n1.834646 -3.177700 0.000000\n1.834646 3.177700 0.000000\n0.000000 0.000000 5.338717\nV S\n2 2\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.333333 0.666667 0.250000 S\n0.666667 0.333333 0.750000 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"V",
"S"
],
"chemical_system": "S-V",
"density": 4.428525270515567,
"density_atomic": 0.06425810640727686,
"volume": 62.24895540256728,
"volume_molar": 9.371799289930566,
"formula_full": "V2 S2",
"formula_reduced": "VS",
"formula_anonymous": "AB",
"energy": -30.30001865,
"energy_per_atom": -7.5750046625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.29401865,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9479819,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.567000Z",
"spacegroup": 194
},
{
"id": "mp-1207658",
"created_at": "2022-09-04T14:47:13.702661Z",
"structure_string": "Yb1 Fe4 Sb12\n1.0\n-4.592599 4.592599 4.592599\n4.592599 -4.592599 4.592599\n4.592599 4.592599 -4.592599\nYb Fe Sb\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.837981 0.666181 0.504162 Sb\n0.162019 0.333819 0.495838 Sb\n0.162019 0.666181 0.828199 Sb\n0.837981 0.333819 0.171801 Sb\n0.666181 0.504162 0.837981 Sb\n0.333819 0.495838 0.162019 Sb\n0.666181 0.828199 0.162019 Sb\n0.333819 0.171801 0.837981 Sb\n0.504162 0.837981 0.666181 Sb\n0.495838 0.162019 0.333819 Sb\n0.171801 0.837981 0.333819 Sb\n0.828199 0.162019 0.666181 Sb\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Yb",
"Fe",
"Sb"
],
"chemical_system": "Fe-Sb-Yb",
"density": 7.96070810524609,
"density_atomic": 0.043874618107052614,
"volume": 387.46776002746196,
"volume_molar": 13.725796416748691,
"formula_full": "Yb1 Fe4 Sb12",
"formula_reduced": "Yb(FeSb3)4",
"formula_anonymous": "AB4C12",
"energy": -90.03476813,
"energy_per_atom": -5.296162831176471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.73076813,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0033443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.302000Z",
"spacegroup": 204
},
{
"id": "mp-1207888",
"created_at": "2022-09-04T14:47:13.220595Z",
"structure_string": "Y6 Ni22 Ge8\n1.0\n-4.160782 -7.206686 0.000000\n-4.160782 7.206686 0.000000\n0.000000 0.000000 -8.560569\nY Ni Ge\n6 22 8\ndirect\n0.804470 0.195530 0.750000 Y\n0.195530 0.804470 0.250000 Y\n0.391061 0.195530 0.750000 Y\n0.608939 0.804470 0.250000 Y\n0.804470 0.608939 0.750000 Y\n0.195530 0.391061 0.250000 Y\n0.841670 0.158330 0.404373 Ni\n0.158330 0.841670 0.595627 Ni\n0.316660 0.158330 0.404373 Ni\n0.158330 0.841670 0.904373 Ni\n0.683340 0.841670 0.595627 Ni\n0.841670 0.158330 0.095627 Ni\n0.841670 0.683340 0.404373 Ni\n0.683340 0.841670 0.904373 Ni\n0.158330 0.316660 0.595627 Ni\n0.316660 0.158330 0.095627 Ni\n0.158330 0.316660 0.904373 Ni\n0.841670 0.683340 0.095627 Ni\n0.433999 0.566001 0.750000 Ni\n0.566001 0.433999 0.250000 Ni\n0.132001 0.566001 0.750000 Ni\n0.867999 0.433999 0.250000 Ni\n0.433999 0.867999 0.750000 Ni\n0.566001 0.132001 0.250000 Ni\n0.666667 0.333333 0.005884 Ni\n0.333333 0.666667 0.994116 Ni\n0.333333 0.666667 0.505884 Ni\n0.666667 0.333333 0.494116 Ni\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.500000 Ge\n0.500000 0.000000 0.500000 Ge\n0.000000 0.000000 0.750000 Ge\n0.000000 0.000000 0.250000 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Y",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Y",
"density": 7.781569764789687,
"density_atomic": 0.07012280999619495,
"volume": 513.3850169717023,
"volume_molar": 8.587991211884946,
"formula_full": "Y6 Ni22 Ge8",
"formula_reduced": "Y3Ni11Ge4",
"formula_anonymous": "A3B4C11",
"energy": -218.64737633,
"energy_per_atom": -6.073538231388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.64737633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4848639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.184000Z",
"spacegroup": 194
},
{
"id": "mp-1212445",
"created_at": "2022-09-04T14:47:13.234383Z",
"structure_string": "Hf8 Si16 Mo12\n1.0\n6.584124 0.000000 0.000000\n0.000000 6.762743 0.000000\n0.000000 0.000000 12.596666\nHf Si Mo\n8 16 12\ndirect\n0.993194 0.171940 0.092602 Hf\n0.006806 0.828060 0.907398 Hf\n0.506806 0.671940 0.907398 Hf\n0.006806 0.828060 0.592602 Hf\n0.493194 0.328060 0.092602 Hf\n0.993194 0.171940 0.407398 Hf\n0.493194 0.328060 0.407398 Hf\n0.506806 0.671940 0.592602 Hf\n0.032256 0.121137 0.750000 Si\n0.967744 0.878863 0.250000 Si\n0.467744 0.621137 0.250000 Si\n0.532256 0.378863 0.750000 Si\n0.300769 0.861584 0.750000 Si\n0.699231 0.138416 0.250000 Si\n0.199231 0.361584 0.250000 Si\n0.800769 0.638416 0.750000 Si\n0.167698 0.459478 0.543059 Si\n0.832302 0.540522 0.456941 Si\n0.332302 0.959478 0.456941 Si\n0.832302 0.540522 0.043059 Si\n0.667698 0.040522 0.543059 Si\n0.167698 0.459478 0.956941 Si\n0.667698 0.040522 0.956941 Si\n0.332302 0.959478 0.043059 Si\n0.168378 0.513934 0.750000 Mo\n0.831622 0.486066 0.250000 Mo\n0.331622 0.013934 0.250000 Mo\n0.668378 0.986066 0.750000 Mo\n0.330894 0.164811 0.623429 Mo\n0.669106 0.835189 0.376571 Mo\n0.169106 0.664811 0.376571 Mo\n0.669106 0.835189 0.123429 Mo\n0.830894 0.335189 0.623429 Mo\n0.330894 0.164811 0.876571 Mo\n0.830894 0.335189 0.876571 Mo\n0.169106 0.664811 0.123429 Mo\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Hf",
"Si",
"Mo"
],
"chemical_system": "Hf-Mo-Si",
"density": 8.966231082594863,
"density_atomic": 0.0641838850787038,
"volume": 560.8884528547305,
"volume_molar": 9.382636704860586,
"formula_full": "Hf8 Si16 Mo12",
"formula_reduced": "Hf2Si4Mo3",
"formula_anonymous": "A2B3C4",
"energy": -319.60820151,
"energy_per_atom": -8.8780055975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.74420151000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.297000Z",
"spacegroup": 62
},
{
"id": "mp-752649",
"created_at": "2022-09-04T14:47:13.281015Z",
"structure_string": "Sr1 Ni1 O3\n1.0\n2.730464 2.719802 0.000000\n-2.730464 2.719802 0.000000\n0.000000 0.000750 3.839326\nSr Ni O\n1 1 3\ndirect\n0.501877 0.498123 0.000000 Sr\n0.991321 0.008679 0.500000 Ni\n0.507085 0.996952 0.518769 O\n0.003048 0.492915 0.481231 O\n0.015492 0.984508 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Ni",
"O"
],
"chemical_system": "Ni-O-Sr",
"density": 5.658340730472058,
"density_atomic": 0.0876821670932658,
"volume": 57.02413804031096,
"volume_molar": 6.868147719928463,
"formula_full": "Sr1 Ni1 O3",
"formula_reduced": "SrNiO3",
"formula_anonymous": "ABC3",
"energy": -31.01628991,
"energy_per_atom": -6.203257982,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.41428991,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.195000Z",
"spacegroup": 5
}
]
}