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&page=52",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=50",
"results": [
{
"id": "mp-1181491",
"created_at": "2022-09-04T14:48:21.036136Z",
"structure_string": "Cu2 Si2 O8 F12\n1.0\n8.738598 0.000000 0.000000\n0.000000 5.125869 0.000000\n0.000000 0.828037 6.669553\nCu Si O F\n2 2 8 12\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.339075 0.879958 0.373858 O\n0.839075 0.120042 0.126142 O\n0.660925 0.120042 0.626142 O\n0.160925 0.879958 0.873858 O\n0.377276 0.247252 0.583686 O\n0.877276 0.752748 0.916314 O\n0.622724 0.752748 0.416314 O\n0.122724 0.247252 0.083686 O\n0.377419 0.252128 0.942848 F\n0.877419 0.747872 0.557152 F\n0.622581 0.747872 0.057152 F\n0.122581 0.252128 0.442848 F\n0.355372 0.632232 0.126741 F\n0.855372 0.367768 0.373259 F\n0.644628 0.367768 0.873259 F\n0.144628 0.632232 0.626741 F\n0.449173 0.690598 0.785820 F\n0.949173 0.309402 0.714180 F\n0.550827 0.309402 0.214180 F\n0.050827 0.690598 0.285820 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cu",
"Si",
"O",
"F"
],
"chemical_system": "Cu-F-O-Si",
"density": 2.997260091205971,
"density_atomic": 0.080335083557899,
"volume": 298.74867787624504,
"volume_molar": 7.49627745847769,
"formula_full": "Cu2 Si2 O8 F12",
"formula_reduced": "CuSi(O2F3)2",
"formula_anonymous": "ABC4D6",
"energy": -113.40747801,
"energy_per_atom": -4.72531158375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.36747801,
"band_gap": 0.1019999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0016043,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:39.411000Z",
"spacegroup": 14
},
{
"id": "mp-1522556",
"created_at": "2022-09-04T14:48:21.050242Z",
"structure_string": "Ba4 Ca4 Sm4 Nb4 O24\n1.0\n8.453546 0.000000 0.000000\n0.000000 8.425928 0.000000\n0.000000 0.000000 8.479582\nBa Ca Sm Nb O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ca\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.253622 0.256102 0.250527 Sm\n0.746378 0.743898 0.250527 Sm\n0.746378 0.256102 0.749473 Sm\n0.253622 0.743898 0.749473 Sm\n0.751283 0.743010 0.748094 Nb\n0.248717 0.256990 0.748094 Nb\n0.248717 0.743010 0.251906 Nb\n0.751283 0.256990 0.251906 Nb\n0.984948 0.224014 0.280148 O\n0.015052 0.775986 0.280148 O\n0.015052 0.224014 0.719852 O\n0.984948 0.775986 0.719852 O\n0.272587 0.981238 0.217124 O\n0.272587 0.018762 0.782875 O\n0.727413 0.018762 0.217124 O\n0.727413 0.981238 0.782875 O\n0.205543 0.299487 0.983001 O\n0.794457 0.299487 0.016999 O\n0.205543 0.700513 0.016999 O\n0.794457 0.700513 0.983001 O\n0.520479 0.304251 0.200614 O\n0.479521 0.695749 0.200614 O\n0.479521 0.304251 0.799386 O\n0.520479 0.695749 0.799386 O\n0.208288 0.516656 0.314159 O\n0.208288 0.483344 0.685841 O\n0.791712 0.483344 0.314159 O\n0.791712 0.516656 0.685841 O\n0.306775 0.209275 0.518773 O\n0.693225 0.209275 0.481227 O\n0.306775 0.790725 0.481227 O\n0.693225 0.790725 0.518773 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Sm",
"Nb",
"O"
],
"chemical_system": "Ba-Ca-Nb-O-Sm",
"density": 5.681844709355043,
"density_atomic": 0.06622605463809254,
"volume": 603.9918913875991,
"volume_molar": 9.093310469586886,
"formula_full": "Ba4 Ca4 Sm4 Nb4 O24",
"formula_reduced": "BaCaSmNbO6",
"formula_anonymous": "ABCDE6",
"energy": -329.03731955,
"energy_per_atom": -8.22593298875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.54931955,
"band_gap": 2.9882,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:26.511000Z",
"spacegroup": 16
},
{
"id": "mp-1112145",
"created_at": "2022-09-04T14:48:21.061837Z",
"structure_string": "Cs2 Na1 Nd1 Br6\n1.0\n0.000000 5.835226 5.835226\n5.835226 0.000000 5.835226\n5.835226 5.835226 0.000000\nCs Na Nd Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.752467 0.247533 0.247533 Br\n0.247533 0.247533 0.752467 Br\n0.247533 0.752467 0.752467 Br\n0.247533 0.752467 0.247533 Br\n0.752467 0.247533 0.752467 Br\n0.752467 0.752467 0.247533 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Nd",
"Br"
],
"chemical_system": "Br-Cs-Na-Nd",
"density": 3.812967204268593,
"density_atomic": 0.025165001531284634,
"volume": 397.3772855752938,
"volume_molar": 23.930619485611366,
"formula_full": "Cs2 Na1 Nd1 Br6",
"formula_reduced": "Cs2NaNdBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.27178393,
"energy_per_atom": -3.9271783929999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.06778393,
"band_gap": 4.1254,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:50.473000Z",
"spacegroup": 225
},
{
"id": "mp-978624",
"created_at": "2022-09-04T14:48:21.082561Z",
"structure_string": "Sm2 Mg1 Ir1\n1.0\n0.000000 3.622844 3.622844\n3.622844 0.000000 3.622844\n3.622844 3.622844 0.000000\nSm Mg Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Mg",
"Ir"
],
"chemical_system": "Ir-Mg-Sm",
"density": 9.031585197015435,
"density_atomic": 0.04206114535258553,
"volume": 95.09964520626438,
"volume_molar": 14.317586241454583,
"formula_full": "Sm2 Mg1 Ir1",
"formula_reduced": "Sm2MgIr",
"formula_anonymous": "ABC2",
"energy": -21.32009141,
"energy_per_atom": -5.3300228525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.32009141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0196556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:45.844000Z",
"spacegroup": 225
},
{
"id": "mp-978256",
"created_at": "2022-09-04T14:48:21.114530Z",
"structure_string": "Mg2 Tl1 Pb1\n1.0\n0.000000 3.739824 3.739824\n3.739824 0.000000 3.739824\n3.739824 3.739824 0.000000\nMg Tl Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Tl",
"Pb"
],
"chemical_system": "Mg-Pb-Tl",
"density": 7.304759135667301,
"density_atomic": 0.03823635654676983,
"volume": 104.61247778949054,
"volume_molar": 15.749776662517142,
"formula_full": "Mg2 Tl1 Pb1",
"formula_reduced": "Mg2TlPb",
"formula_anonymous": "ABC2",
"energy": -9.47512358,
"energy_per_atom": -2.368780895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.47512358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0061853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:02.282000Z",
"spacegroup": 225
},
{
"id": "mp-1185934",
"created_at": "2022-09-04T14:48:21.120033Z",
"structure_string": "Mg2 In4\n1.0\n1.772752 -8.124940 0.000000\n1.772752 8.124940 0.000000\n0.000000 0.000000 5.369932\nMg In\n2 4\ndirect\n0.219839 0.780161 0.500000 Mg\n0.890614 0.109386 0.500000 Mg\n0.001344 0.998656 0.000000 In\n0.666913 0.333087 0.000000 In\n0.333203 0.666797 0.000000 In\n0.554744 0.445256 0.500000 In\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"In"
],
"chemical_system": "In-Mg",
"density": 5.451863706294605,
"density_atomic": 0.0387868331482361,
"volume": 154.69167016211688,
"volume_molar": 15.52625020192933,
"formula_full": "Mg2 In4",
"formula_reduced": "MgIn2",
"formula_anonymous": "AB2",
"energy": -14.18066244,
"energy_per_atom": -2.36344374,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.18066244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.119000Z",
"spacegroup": 38
},
{
"id": "mp-893207",
"created_at": "2022-09-04T14:48:21.240400Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n10.473469 0.000000 0.000000\n-1.303077 8.714502 0.000000\n-1.364788 -2.959494 8.252478\nLi Mn B O\n10 12 12 36\ndirect\n0.913725 0.189246 0.207457 Li\n0.187880 0.205872 0.906305 Li\n0.522748 0.227316 0.505804 Li\n0.152571 0.438756 0.455431 Li\n0.437201 0.452581 0.152526 Li\n0.405865 0.690030 0.703858 Li\n0.683570 0.704926 0.399460 Li\n0.028822 0.733800 0.013612 Li\n0.938661 0.953300 0.659893 Li\n0.278859 0.981236 0.258890 Li\n0.805527 0.189631 0.820104 Mn\n0.167453 0.151924 0.523637 Mn\n0.537658 0.155744 0.146496 Mn\n0.425279 0.410459 0.769336 Mn\n0.767444 0.414304 0.418099 Mn\n0.060173 0.436490 0.068873 Mn\n0.665402 0.659941 0.015433 Mn\n0.022411 0.660018 0.655023 Mn\n0.307738 0.685007 0.323111 Mn\n0.908849 0.905401 0.271760 Mn\n0.277561 0.909152 0.899311 Mn\n0.564262 0.926279 0.591016 Mn\n0.791693 0.124004 0.464047 B\n0.471668 0.133429 0.797418 B\n0.006085 0.005079 0.002867 B\n0.253725 0.250945 0.246262 B\n0.044914 0.362817 0.707192 B\n0.702515 0.366946 0.041247 B\n0.487156 0.499002 0.489835 B\n0.952054 0.622798 0.290206 B\n0.292893 0.624801 0.957674 B\n0.752783 0.749178 0.744162 B\n0.540994 0.881779 0.219119 B\n0.206545 0.877546 0.542213 B\n0.984375 0.073050 0.873629 O\n0.915597 0.058114 0.479039 O\n0.918178 0.019020 0.105337 O\n0.604781 0.073734 0.814960 O\n0.707468 0.127106 0.574285 O\n0.388847 0.124169 0.909444 O\n0.747382 0.191719 0.336520 O\n0.423255 0.199733 0.673340 O\n0.369257 0.172017 0.275170 O\n0.956715 0.343818 0.812609 O\n0.825597 0.295578 0.043375 O\n0.175402 0.302767 0.722296 O\n0.152006 0.259324 0.339725 O\n0.668592 0.451849 0.940105 O\n0.613490 0.346189 0.147548 O\n0.589488 0.412395 0.518419 O\n0.238270 0.321940 0.122753 O\n0.004769 0.440941 0.593613 O\n0.413922 0.553688 0.974133 O\n0.381552 0.511131 0.578263 O\n0.863582 0.611488 0.395755 O\n0.484768 0.572315 0.368774 O\n0.882246 0.689719 0.794819 O\n0.074655 0.552276 0.298723 O\n0.634138 0.743909 0.815372 O\n0.263186 0.700187 0.838581 O\n0.919946 0.704205 0.178243 O\n0.199162 0.621855 0.058877 O\n0.741557 0.818540 0.616363 O\n0.658302 0.809484 0.219969 O\n0.329928 0.807625 0.556079 O\n0.453994 0.874183 0.324550 O\n0.120453 0.871719 0.649499 O\n0.170774 0.952534 0.423277 O\n0.501907 0.964404 0.107014 O\n0.122532 0.926597 0.030989 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1622404620440587,
"density_atomic": 0.09293526449319826,
"volume": 753.212468719268,
"volume_molar": 6.479930726877898,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -538.49740816,
"energy_per_atom": -7.692820116571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -493.74940816,
"band_gap": 0.0009000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 57.9931242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.092000Z",
"spacegroup": 1
},
{
"id": "mp-1191868",
"created_at": "2022-09-04T14:48:20.887026Z",
"structure_string": "C8 S4 N4 O4 F4\n1.0\n6.050940 0.000000 0.000000\n0.000000 6.061082 0.000000\n0.000000 0.000000 11.715582\nC S N O F\n8 4 4 4 4\ndirect\n0.250000 0.566291 0.581193 C\n0.250000 0.933709 0.081193 C\n0.750000 0.433709 0.418807 C\n0.750000 0.066291 0.918807 C\n0.250000 0.846490 0.748629 C\n0.250000 0.653510 0.248629 C\n0.750000 0.153510 0.251371 C\n0.750000 0.346490 0.751371 C\n0.250000 0.842602 0.596361 S\n0.250000 0.657398 0.096361 S\n0.750000 0.157398 0.403639 S\n0.750000 0.342602 0.903639 S\n0.250000 0.375224 0.567759 N\n0.250000 0.124776 0.067759 N\n0.750000 0.624776 0.432241 N\n0.750000 0.875224 0.932241 N\n0.250000 0.698102 0.815862 O\n0.250000 0.801898 0.315862 O\n0.750000 0.301898 0.184138 O\n0.750000 0.198102 0.684138 O\n0.250000 0.063589 0.779894 F\n0.250000 0.436411 0.279894 F\n0.750000 0.936411 0.220106 F\n0.750000 0.563589 0.720106 F\n",
"nsites": 24,
"nelements": 5,
"elements": [
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-N-O-S",
"density": 1.6245659226429139,
"density_atomic": 0.05585658338943169,
"volume": 429.6718227943191,
"volume_molar": 10.781434156138193,
"formula_full": "C8 S4 N4 O4 F4",
"formula_reduced": "C2SNOF",
"formula_anonymous": "ABCDE2",
"energy": -167.76797627,
"energy_per_atom": -6.990332344583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.71597627,
"band_gap": 4.3293,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:00.337000Z",
"spacegroup": 62
},
{
"id": "mp-1097546",
"created_at": "2022-09-04T14:48:20.888395Z",
"structure_string": "Y2 Mg1 Os1\n1.0\n-5.869270 6.165241 7.704236\n5.869270 -6.165241 7.704236\n5.869270 6.165241 -7.704236\nY Mg Os\n2 1 1\ndirect\n0.000000 0.295004 0.295004 Y\n0.000000 0.704996 0.704996 Y\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Os"
],
"chemical_system": "Mg-Os-Y",
"density": 0.5842455134335576,
"density_atomic": 0.0035870404634587134,
"volume": 1115.1254190601187,
"volume_molar": 167.88605596585055,
"formula_full": "Y2 Mg1 Os1",
"formula_reduced": "Y2MgOs",
"formula_anonymous": "ABC2",
"energy": -15.76985745,
"energy_per_atom": -3.9424643625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.76985745,
"band_gap": 0.1309,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:31.003000Z",
"spacegroup": 71
},
{
"id": "mp-556860",
"created_at": "2022-09-04T14:48:20.891792Z",
"structure_string": "Y8 Si8 O28\n1.0\n6.671687 0.000000 0.000000\n-0.220524 6.709591 0.000000\n-0.258426 -0.962665 12.146407\nY Si O\n8 8 28\ndirect\n0.116149 0.092159 0.356925 Y\n0.329259 0.827652 0.108153 Y\n0.630299 0.783044 0.366475 Y\n0.883851 0.907841 0.643075 Y\n0.670741 0.172348 0.891847 Y\n0.369701 0.216956 0.633525 Y\n0.948421 0.670272 0.884868 Y\n0.051579 0.329728 0.115132 Y\n0.486448 0.664576 0.824163 Si\n0.845526 0.852943 0.115407 Si\n0.513552 0.335424 0.175837 Si\n0.154474 0.147057 0.884593 Si\n0.144254 0.627860 0.379621 Si\n0.855746 0.372140 0.620379 Si\n0.621883 0.274831 0.405803 Si\n0.378117 0.725169 0.594197 Si\n0.286032 0.576548 0.488415 O\n0.234583 0.085172 0.003916 O\n0.400943 0.568066 0.693520 O\n0.038137 0.227707 0.577760 O\n0.384372 0.137999 0.210630 O\n0.653858 0.789690 0.186238 O\n0.001663 0.982742 0.815721 O\n0.001225 0.669313 0.081306 O\n0.701409 0.296841 0.095067 O\n0.346142 0.210310 0.813762 O\n0.075835 0.418280 0.311226 O\n0.227764 0.903628 0.623438 O\n0.643552 0.510134 0.872694 O\n0.587004 0.826166 0.553087 O\n0.765417 0.914828 0.996085 O\n0.998337 0.017258 0.184279 O\n0.924165 0.581720 0.688774 O\n0.961863 0.772293 0.422240 O\n0.772236 0.096372 0.376562 O\n0.599057 0.431934 0.306480 O\n0.412996 0.173834 0.446913 O\n0.615628 0.862001 0.789370 O\n0.712453 0.216262 0.687037 O\n0.713968 0.423452 0.511585 O\n0.287547 0.783738 0.312963 O\n0.356448 0.489866 0.127306 O\n0.298591 0.703159 0.904933 O\n0.998775 0.330687 0.918694 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Y",
"Si",
"O"
],
"chemical_system": "O-Si-Y",
"density": 4.22647846181067,
"density_atomic": 0.08092321646408884,
"volume": 543.7252981599638,
"volume_molar": 7.441796091573343,
"formula_full": "Y8 Si8 O28",
"formula_reduced": "Y2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -393.95908188,
"energy_per_atom": -8.953615497272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.72308188,
"band_gap": 4.6683,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00112,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.352000Z",
"spacegroup": 2
},
{
"id": "mp-1338522",
"created_at": "2022-09-04T14:48:20.900652Z",
"structure_string": "Y16 Cu6 Ge6 S42\n1.0\n17.686452 0.000000 0.000000\n0.000000 9.818063 0.000000\n0.000000 4.896306 8.536754\nY Cu Ge S\n16 6 6 42\ndirect\n0.751874 0.772570 0.868407 Y\n0.416676 0.772147 0.864407 Y\n0.916338 0.639533 0.224065 Y\n0.581924 0.633448 0.231016 Y\n0.245382 0.638650 0.223237 Y\n0.917584 0.125391 0.644919 Y\n0.580557 0.137927 0.631571 Y\n0.245691 0.130069 0.639347 Y\n0.745691 0.869931 0.360653 Y\n0.417584 0.874609 0.355081 Y\n0.080557 0.862073 0.368429 Y\n0.916676 0.227853 0.135593 Y\n0.251874 0.227430 0.131593 Y\n0.745382 0.361350 0.776763 Y\n0.416338 0.360467 0.775935 Y\n0.081924 0.366552 0.768984 Y\n0.934124 0.998490 0.000529 Cu\n0.601497 0.009311 0.003860 Cu\n0.271129 0.003265 0.999174 Cu\n0.771129 0.996735 0.000826 Cu\n0.434124 0.001510 0.999471 Cu\n0.101497 0.990689 0.996140 Cu\n0.721528 0.332070 0.327943 Ge\n0.392323 0.334763 0.336525 Ge\n0.054620 0.333208 0.330769 Ge\n0.892323 0.665237 0.663475 Ge\n0.554620 0.666792 0.669231 Ge\n0.221528 0.667930 0.672057 Ge\n0.832961 0.579679 0.517492 S\n0.502140 0.581043 0.517970 S\n0.169551 0.581282 0.517907 S\n0.669626 0.488173 0.095180 S\n0.336732 0.481633 0.100137 S\n0.003951 0.481375 0.097029 S\n0.767526 0.157864 0.098174 S\n0.418729 0.162765 0.093028 S\n0.096650 0.155328 0.094782 S\n0.918729 0.837235 0.906972 S\n0.596650 0.844672 0.905218 S\n0.267526 0.842136 0.901826 S\n0.836732 0.518367 0.899863 S\n0.503951 0.518625 0.902971 S\n0.169626 0.511827 0.904820 S\n0.680451 0.668886 0.666360 S\n0.347736 0.667342 0.665455 S\n0.015222 0.665265 0.665181 S\n0.929689 0.901467 0.259229 S\n0.594826 0.895585 0.259907 S\n0.262255 0.899063 0.258010 S\n0.847736 0.332658 0.334545 S\n0.515222 0.334735 0.334819 S\n0.180451 0.331114 0.333640 S\n0.673123 0.091035 0.430816 S\n0.336303 0.099398 0.419705 S\n0.003143 0.094578 0.422195 S\n0.762255 0.100937 0.741990 S\n0.429689 0.098533 0.740771 S\n0.094826 0.104415 0.740093 S\n0.929898 0.257681 0.840524 S\n0.593028 0.258894 0.833690 S\n0.260739 0.259643 0.835818 S\n0.836303 0.900602 0.580295 S\n0.503143 0.905422 0.577805 S\n0.173123 0.908965 0.569184 S\n0.760739 0.740357 0.164182 S\n0.429898 0.742319 0.159476 S\n0.093028 0.741106 0.166310 S\n0.669551 0.418718 0.482093 S\n0.332961 0.420321 0.482508 S\n0.002140 0.418957 0.482030 S\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Y",
"Cu",
"Ge",
"S"
],
"chemical_system": "Cu-Ge-S-Y",
"density": 4.017364227674593,
"density_atomic": 0.04722138698221439,
"volume": 1482.379160662202,
"volume_molar": 12.752994235997763,
"formula_full": "Y16 Cu6 Ge6 S42",
"formula_reduced": "Y8Cu3(GeS7)3",
"formula_anonymous": "A3B3C8D21",
"energy": -437.13009543,
"energy_per_atom": -6.244715649,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -416.00409543,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6829886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:30.933000Z",
"spacegroup": 4
},
{
"id": "mp-1263648",
"created_at": "2022-09-04T14:48:18.962801Z",
"structure_string": "Al3 H36 C12 N3 F4\n1.0\n6.074714 -0.000195 -0.015334\n-0.032938 12.809011 12.873857\n-0.021682 0.001194 8.581381\nAl H C N F\n3 36 12 3 4\ndirect\n0.987486 0.998001 0.012944 Al\n0.988079 0.335411 0.007057 Al\n0.015828 0.666525 0.000880 Al\n0.255032 0.070410 0.253731 H\n0.254354 0.403628 0.252430 H\n0.254737 0.262957 0.465025 H\n0.253008 0.596449 0.462389 H\n0.255555 0.070024 0.534979 H\n0.252957 0.736939 0.251624 H\n0.255550 0.263230 0.745208 H\n0.254543 0.929754 0.463098 H\n0.254723 0.403980 0.535826 H\n0.253504 0.596735 0.745934 H\n0.253470 0.736509 0.536349 H\n0.254719 0.929291 0.747867 H\n0.465304 0.000451 0.253309 H\n0.463739 0.999443 0.747108 H\n0.464915 0.332949 0.254569 H\n0.463749 0.333815 0.745579 H\n0.464155 0.666703 0.253449 H\n0.464907 0.666617 0.745842 H\n0.536227 0.164008 0.254600 H\n0.536200 0.169284 0.746697 H\n0.537713 0.499253 0.250605 H\n0.537408 0.501959 0.746389 H\n0.537539 0.831505 0.251972 H\n0.537835 0.834050 0.748513 H\n0.748103 0.094196 0.463179 H\n0.746308 0.093481 0.254347 H\n0.746224 0.239871 0.534723 H\n0.748080 0.239095 0.745766 H\n0.745349 0.428045 0.251922 H\n0.747709 0.428866 0.461026 H\n0.744730 0.573001 0.746246 H\n0.745744 0.760168 0.254838 H\n0.744875 0.760394 0.465064 H\n0.745760 0.573200 0.535385 H\n0.745465 0.905298 0.536141 H\n0.747768 0.904499 0.747738 H\n0.357643 0.000107 0.356351 C\n0.357868 0.999549 0.643062 C\n0.357399 0.333288 0.356684 C\n0.357883 0.333706 0.641810 C\n0.357704 0.666645 0.642796 C\n0.356913 0.666694 0.355823 C\n0.643623 0.095220 0.357011 C\n0.643581 0.238081 0.642655 C\n0.643502 0.429789 0.354662 C\n0.643222 0.571370 0.642847 C\n0.643262 0.762038 0.356750 C\n0.643581 0.903540 0.644161 C\n0.501008 0.333985 0.498775 N\n0.501108 0.999322 0.500789 N\n0.499025 0.666700 0.499555 N\n0.160700 0.225685 0.160101 F\n0.160710 0.107562 0.837380 F\n0.831817 0.666772 0.841991 F\n0.830106 0.666619 0.156449 F\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Al",
"H",
"C",
"N",
"F"
],
"chemical_system": "Al-C-F-H-N",
"density": 0.9435825723465965,
"density_atomic": 0.08687461282524378,
"volume": 667.6288746940639,
"volume_molar": 6.931991480772509,
"formula_full": "Al3 H36 C12 N3 F4",
"formula_reduced": "Al3H36C12N3F4",
"formula_anonymous": "A3B3C4D12E36",
"energy": -294.74376298,
"energy_per_atom": -5.081789016896551,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.89576298,
"band_gap": 0.0403999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0001274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.870000Z",
"spacegroup": 8
}
]
}