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=-volume_molar&page=10410",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=10408",
"results": [
{
"id": "mp-1368737",
"created_at": "2022-09-04T14:46:58.941180Z",
"structure_string": "Zn4 Sn2 Ir2 O12\n1.0\n5.341936 0.000000 0.000000\n0.000000 5.337631 0.000000\n0.000000 5.342344 7.816344\nZn Sn Ir O\n4 2 2 12\ndirect\n0.971248 0.260691 0.749850 Zn\n0.471248 0.739309 0.750150 Zn\n0.528752 0.260691 0.249850 Zn\n0.028752 0.739309 0.250150 Zn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.405188 0.621780 0.256661 O\n0.167160 0.892480 0.931234 O\n0.175843 0.269099 0.567492 O\n0.675843 0.730901 0.932508 O\n0.667160 0.107520 0.568766 O\n0.905188 0.378220 0.243339 O\n0.094812 0.621780 0.756661 O\n0.332840 0.892480 0.431234 O\n0.324157 0.269099 0.067492 O\n0.832840 0.107520 0.068766 O\n0.824157 0.730901 0.432508 O\n0.594812 0.378220 0.743339 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zn",
"Sn",
"Ir",
"O"
],
"chemical_system": "Ir-O-Sn-Zn",
"density": 8.013120517005587,
"density_atomic": 0.08973856150359244,
"volume": 222.86963001072124,
"volume_molar": 6.710761415268418,
"formula_full": "Zn4 Sn2 Ir2 O12",
"formula_reduced": "Zn2SnIrO6",
"formula_anonymous": "ABC2D6",
"energy": -121.6255847,
"energy_per_atom": -6.081279235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.3815847,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9862411,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.703000Z",
"spacegroup": 14
},
{
"id": "mp-1157835",
"created_at": "2022-09-04T14:40:10.704001Z",
"structure_string": "Mg4 Cr8 Si12 O48\n1.0\n-5.830264 5.830264 5.900866\n5.830264 -5.830264 5.900866\n5.830264 5.830264 -5.900866\nMg Cr Si O\n4 8 12 48\ndirect\n0.750000 0.750000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.250000 0.250000 0.000000 Mg\n0.875000 0.125000 0.250000 Cr\n0.875000 0.625000 0.250000 Cr\n0.375000 0.125000 0.250000 Cr\n0.375000 0.625000 0.250000 Cr\n0.375000 0.125000 0.750000 Cr\n0.875000 0.625000 0.750000 Cr\n0.375000 0.625000 0.750000 Cr\n0.875000 0.125000 0.750000 Cr\n0.250000 0.750000 0.500000 Si\n0.625000 0.249782 0.124782 Si\n0.750218 0.875000 0.375218 Si\n0.125000 0.500218 0.875218 Si\n0.250218 0.875000 0.875218 Si\n0.499782 0.375000 0.624782 Si\n0.750000 0.250000 0.500000 Si\n0.999782 0.375000 0.124782 Si\n0.000000 0.000000 0.000000 Si\n0.125000 0.000218 0.375218 Si\n0.625000 0.749782 0.624782 Si\n0.500000 0.500000 0.000000 Si\n0.061573 0.701970 0.449427 O\n0.476319 0.619011 0.437246 O\n0.068235 0.130989 0.357308 O\n0.985214 0.329346 0.262895 O\n0.264786 0.027681 0.844132 O\n0.451970 0.502543 0.140397 O\n0.362146 0.311573 0.859603 O\n0.789073 0.726319 0.357308 O\n0.777681 0.433549 0.262895 O\n0.369011 0.431765 0.642692 O\n0.472319 0.235214 0.155868 O\n0.880989 0.023681 0.562754 O\n0.170654 0.514786 0.737105 O\n0.079346 0.316451 0.844132 O\n0.460927 0.318235 0.437246 O\n0.997457 0.048030 0.859603 O\n0.181765 0.039073 0.562754 O\n0.188427 0.137854 0.140397 O\n0.183549 0.420654 0.155868 O\n0.252543 0.612146 0.550573 O\n0.798030 0.438427 0.550573 O\n0.773681 0.710927 0.642692 O\n0.066451 0.722319 0.737105 O\n0.887854 0.247457 0.449427 O\n0.688427 0.548030 0.050573 O\n0.273681 0.630989 0.062754 O\n0.681765 0.119011 0.142692 O\n0.764786 0.920654 0.237105 O\n0.485214 0.222319 0.655868 O\n0.298030 0.747457 0.359603 O\n0.387854 0.938427 0.640397 O\n0.960927 0.523681 0.142692 O\n0.972319 0.816451 0.237105 O\n0.380989 0.818235 0.857308 O\n0.277681 0.014786 0.344132 O\n0.869011 0.226319 0.937246 O\n0.579346 0.735214 0.762895 O\n0.670654 0.933549 0.655868 O\n0.289073 0.931765 0.062754 O\n0.752543 0.201970 0.640397 O\n0.568235 0.210927 0.937246 O\n0.561573 0.112146 0.359603 O\n0.566451 0.829346 0.344132 O\n0.497457 0.637854 0.949427 O\n0.951970 0.811573 0.949427 O\n0.976319 0.539073 0.857308 O\n0.683549 0.527681 0.762895 O\n0.862146 0.002543 0.050573 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Mg-O-Si",
"density": 3.3490786919433346,
"density_atomic": 0.0897388111159155,
"volume": 802.3284363216902,
"volume_molar": 6.710742748999882,
"formula_full": "Mg4 Cr8 Si12 O48",
"formula_reduced": "MgCr2(SiO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -562.79667688,
"energy_per_atom": -7.816620512222221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -513.82867688,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9994845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.690000Z",
"spacegroup": 142
},
{
"id": "mp-683922",
"created_at": "2022-09-04T14:43:34.181370Z",
"structure_string": "Ce12 Ge18 B4 O60\n1.0\n10.917464 0.000000 0.000000\n0.000000 8.870282 0.000000\n0.000000 7.757395 10.816523\nCe Ge B O\n12 18 4 60\ndirect\n0.678219 0.262964 0.231692 Ce\n0.668300 0.986335 0.057276 Ce\n0.178219 0.737036 0.268308 Ce\n0.667586 0.708130 0.444958 Ce\n0.821781 0.262964 0.731692 Ce\n0.332414 0.291870 0.555042 Ce\n0.331700 0.013665 0.942724 Ce\n0.168300 0.013665 0.442724 Ce\n0.167586 0.291870 0.055042 Ce\n0.831700 0.986335 0.557276 Ce\n0.832414 0.708130 0.944958 Ce\n0.321781 0.737036 0.768308 Ce\n0.538384 0.376808 0.968879 Ge\n0.326864 0.373175 0.262663 Ge\n0.082948 0.001418 0.749154 Ge\n0.514531 0.614221 0.261035 Ge\n0.461616 0.623192 0.031121 Ge\n0.985469 0.614221 0.761035 Ge\n0.038384 0.623192 0.531121 Ge\n0.673136 0.626825 0.737337 Ge\n0.917052 0.998582 0.250846 Ge\n0.500000 0.000000 0.500000 Ge\n0.582948 0.998582 0.750846 Ge\n0.014531 0.385779 0.238965 Ge\n0.826864 0.626825 0.237337 Ge\n0.485469 0.385779 0.738965 Ge\n0.417052 0.001418 0.249154 Ge\n0.961616 0.376808 0.468879 Ge\n0.000000 0.000000 0.000000 Ge\n0.173136 0.373175 0.762663 Ge\n0.336473 0.693854 0.525386 B\n0.663527 0.306146 0.474614 B\n0.836473 0.306146 0.974614 B\n0.163527 0.693854 0.025386 B\n0.514543 0.565830 0.790825 O\n0.429554 0.550293 0.569784 O\n0.188757 0.007655 0.636294 O\n0.610658 0.533658 0.016093 O\n0.136455 0.821560 0.061311 O\n0.329945 0.366104 0.807169 O\n0.048696 0.832429 0.370655 O\n0.685815 0.192823 0.610876 O\n0.017662 0.787420 0.581136 O\n0.814185 0.192823 0.110876 O\n0.304216 0.189635 0.233877 O\n0.145675 0.543489 0.813788 O\n0.029061 0.000016 0.139488 O\n0.517662 0.212580 0.918864 O\n0.645675 0.456511 0.686212 O\n0.570446 0.449707 0.430216 O\n0.688757 0.992345 0.863706 O\n0.470939 0.000016 0.639488 O\n0.466363 0.185353 0.732299 O\n0.368221 0.180862 0.429170 O\n0.951304 0.167571 0.629345 O\n0.889342 0.533658 0.516093 O\n0.131779 0.180862 0.929170 O\n0.482338 0.787420 0.081136 O\n0.195784 0.189635 0.733877 O\n0.970939 0.999984 0.860512 O\n0.811243 0.992345 0.363706 O\n0.854325 0.456511 0.186212 O\n0.711674 0.397359 0.913153 O\n0.451304 0.832429 0.870655 O\n0.170055 0.366104 0.307169 O\n0.929554 0.449707 0.930216 O\n0.311243 0.007655 0.136294 O\n0.863545 0.178440 0.938689 O\n0.389342 0.466342 0.983907 O\n0.788326 0.397359 0.413153 O\n0.670055 0.633896 0.192831 O\n0.185815 0.807177 0.889124 O\n0.829945 0.633896 0.692831 O\n0.868221 0.819138 0.070830 O\n0.982338 0.212580 0.418864 O\n0.070446 0.550293 0.069784 O\n0.548696 0.167571 0.129345 O\n0.110658 0.466342 0.483907 O\n0.804216 0.810365 0.266123 O\n0.966363 0.814647 0.767701 O\n0.211674 0.602641 0.586847 O\n0.985457 0.565830 0.290825 O\n0.014543 0.434170 0.709175 O\n0.288326 0.602641 0.086847 O\n0.636455 0.178440 0.438689 O\n0.533637 0.814647 0.267701 O\n0.363545 0.821560 0.561311 O\n0.485457 0.434170 0.209175 O\n0.631779 0.819138 0.570830 O\n0.695784 0.810365 0.766123 O\n0.354325 0.543489 0.313788 O\n0.033637 0.185353 0.232299 O\n0.314185 0.807177 0.389124 O\n0.529061 0.999984 0.360512 O\n",
"nsites": 94,
"nelements": 4,
"elements": [
"Ce",
"Ge",
"B",
"O"
],
"chemical_system": "B-Ce-Ge-O",
"density": 6.328573250954159,
"density_atomic": 0.08973894923991275,
"volume": 1047.4827351576798,
"volume_molar": 6.710732419988669,
"formula_full": "Ce12 Ge18 B4 O60",
"formula_reduced": "Ce6Ge9(BO15)2",
"formula_anonymous": "A2B6C9D30",
"energy": -736.15986723,
"energy_per_atom": -7.83148794925532,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -694.93986723,
"band_gap": 0.1823000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.2854302,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.899000Z",
"spacegroup": 14
},
{
"id": "mp-1222936",
"created_at": "2022-09-04T14:45:20.168828Z",
"structure_string": "Li4 Al2 Ga2 Si4 H8 O20\n1.0\n0.000000 0.000000 -5.052861\n0.004339 -8.318503 0.000000\n-10.604594 0.005244 0.000000\nLi Al Ga Si H O\n4 2 2 4 8 20\ndirect\n0.243040 0.686539 0.186187 Li\n0.743040 0.313461 0.813813 Li\n0.740797 0.179328 0.311570 Li\n0.240797 0.820672 0.688430 Li\n0.247874 0.080808 0.156088 Al\n0.747874 0.919192 0.843912 Al\n0.745439 0.581751 0.344864 Ga\n0.245439 0.418249 0.655136 Ga\n0.748807 0.875107 0.142871 Si\n0.248807 0.124893 0.857129 Si\n0.247857 0.369926 0.353612 Si\n0.747857 0.630074 0.646388 Si\n0.655643 0.330237 0.037935 H\n0.155643 0.669763 0.962065 H\n0.154048 0.830237 0.464642 H\n0.654048 0.169763 0.535358 H\n0.884377 0.460464 0.018763 H\n0.384377 0.539536 0.981237 H\n0.384803 0.960824 0.481557 H\n0.884803 0.039176 0.518443 H\n0.220338 0.584760 0.017383 O\n0.720338 0.415240 0.982617 O\n0.720310 0.082837 0.481912 O\n0.220310 0.917163 0.518088 O\n0.867374 0.722453 0.223418 O\n0.367374 0.277547 0.776582 O\n0.364266 0.220052 0.269454 O\n0.864266 0.779948 0.730546 O\n0.391402 0.540667 0.311724 O\n0.891402 0.459333 0.688276 O\n0.909503 0.039184 0.186311 O\n0.409503 0.960816 0.813689 O\n0.817635 0.670619 0.499207 O\n0.317635 0.329381 0.500793 O\n0.304763 0.160000 0.005771 O\n0.804763 0.840000 0.994229 O\n0.929170 0.388245 0.324023 O\n0.429170 0.611755 0.675977 O\n0.432554 0.899251 0.175586 O\n0.932554 0.100749 0.824414 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Al",
"Ga",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ga-H-Li-O-Si",
"density": 2.464598636519522,
"density_atomic": 0.08973947580770497,
"volume": 445.73471863945997,
"volume_molar": 6.71069304316456,
"formula_full": "Li4 Al2 Ga2 Si4 H8 O20",
"formula_reduced": "Li2AlGaSi2(H2O5)2",
"formula_anonymous": "ABC2D2E4F10",
"energy": -267.75323101,
"energy_per_atom": -6.6938307752499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.01323101,
"band_gap": 4.349,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.258000Z",
"spacegroup": 4
},
{
"id": "mp-21244",
"created_at": "2022-09-04T14:44:03.706383Z",
"structure_string": "Cr3 Rh1 N1\n1.0\n3.819403 0.000000 0.000000\n0.000000 3.819403 0.000000\n0.000000 0.000000 3.819403\nCr Rh N\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cr",
"Rh",
"N"
],
"chemical_system": "Cr-N-Rh",
"density": 8.133303417155991,
"density_atomic": 0.08973948021133853,
"volume": 55.71683709583436,
"volume_molar": 6.710692713862082,
"formula_full": "Cr3 Rh1 N1",
"formula_reduced": "Cr3RhN",
"formula_anonymous": "ABC3",
"energy": -46.1898502,
"energy_per_atom": -9.23797004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.8288502,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7504328,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.491000Z",
"spacegroup": 221
},
{
"id": "mp-1225169",
"created_at": "2022-09-04T14:42:24.735787Z",
"structure_string": "Ga2 Fe1 Ni9\n1.0\n3.548954 0.000000 0.000000\n0.000000 3.548954 0.000000\n0.000000 0.000000 10.616874\nGa Fe Ni\n2 1 9\ndirect\n0.000000 0.000000 0.332850 Ga\n0.000000 0.000000 0.667150 Ga\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.330247 Ni\n0.500000 0.500000 0.669753 Ni\n0.500000 0.000000 0.159218 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.840782 Ni\n0.000000 0.500000 0.159218 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.500000 0.840782 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ga",
"Fe",
"Ni"
],
"chemical_system": "Fe-Ga-Ni",
"density": 8.984816199822784,
"density_atomic": 0.08973954068089289,
"volume": 133.72031892464332,
"volume_molar": 6.7106881919691155,
"formula_full": "Ga2 Fe1 Ni9",
"formula_reduced": "Ga2FeNi9",
"formula_anonymous": "AB2C9",
"energy": -69.17449844,
"energy_per_atom": -5.764541536666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.17449844,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9168163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.556000Z",
"spacegroup": 123
},
{
"id": "mp-753615",
"created_at": "2022-09-04T14:48:13.068147Z",
"structure_string": "Li3 Mn3 O4 F4\n1.0\n-4.103903 4.103899 -0.000003\n4.156403 0.052495 4.388629\n4.292433 4.292427 -0.080412\nLi Mn O F\n3 3 4 4\ndirect\n0.972744 0.945489 0.041320 Li\n0.624999 0.249999 0.625000 Li\n0.277254 0.554510 0.208680 Li\n0.625000 0.250001 0.124999 Mn\n0.625003 0.750000 0.625007 Mn\n0.125007 0.750009 0.624994 Mn\n0.864348 0.728696 0.430407 O\n0.840368 0.680737 0.880292 O\n0.409631 0.819262 0.369707 O\n0.385651 0.771303 0.819593 O\n0.877196 0.272301 0.363041 F\n0.395105 0.272300 0.363041 F\n0.854894 0.227698 0.886959 F\n0.372803 0.227698 0.886959 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.4660002544521387,
"density_atomic": 0.0897398465970034,
"volume": 156.0065069296373,
"volume_molar": 6.71066531575851,
"formula_full": "Li3 Mn3 O4 F4",
"formula_reduced": "Li3Mn3(OF)4",
"formula_anonymous": "A3B3C4D4",
"energy": -96.20148832,
"energy_per_atom": -6.87153488,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.60148832,
"band_gap": 0.5171999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:45.838000Z",
"spacegroup": 12
},
{
"id": "mp-752627",
"created_at": "2022-09-04T14:45:07.092164Z",
"structure_string": "Li16 Co10 O20\n1.0\n2.543484 5.725789 -2.240255\n8.189047 -5.515615 2.137311\n-3.571035 -3.665478 -6.976538\nLi Co O\n16 10 20\ndirect\n0.427058 0.084138 0.065944 Li\n0.920878 0.579811 0.064318 Li\n0.379444 0.320328 0.135923 Li\n0.872605 0.815768 0.134095 Li\n0.526175 0.367580 0.441946 Li\n0.026879 0.863364 0.441399 Li\n0.774106 0.532545 0.758304 Li\n0.273080 0.036495 0.758538 Li\n0.212306 0.502552 0.269717 Li\n0.707989 0.999838 0.266535 Li\n0.591856 0.900286 0.933257 Li\n0.087840 0.397595 0.930240 Li\n0.495092 0.615627 0.548799 Li\n0.994972 0.118597 0.549935 Li\n0.304879 0.781215 0.649880 Li\n0.804922 0.284291 0.651241 Li\n0.150062 0.449974 0.600030 Co\n0.649933 0.949935 0.599923 Co\n0.047447 0.149426 0.198485 Co\n0.546990 0.647179 0.196790 Co\n0.753081 0.252908 0.003217 Co\n0.252603 0.750625 0.001505 Co\n0.855609 0.558649 0.404192 Co\n0.356758 0.058335 0.407340 Co\n0.943040 0.841582 0.792616 Co\n0.444389 0.341325 0.795904 Co\n0.347457 0.178012 0.261137 O\n0.863971 0.681257 0.263129 O\n0.952635 0.722133 0.939104 O\n0.436004 0.218683 0.936908 O\n0.746126 0.096879 0.104587 O\n0.227856 0.601412 0.089547 O\n0.072282 0.298689 0.110504 O\n0.553869 0.803210 0.095246 O\n0.858256 0.442881 0.559654 O\n0.356972 0.942552 0.561234 O\n0.441926 0.457193 0.640548 O\n0.942902 0.957316 0.638663 O\n0.529139 0.513564 0.328817 O\n0.028183 0.019187 0.320223 O\n0.271597 0.880709 0.879557 O\n0.770980 0.386583 0.871354 O\n0.176271 0.583386 0.490428 O\n0.674101 0.081553 0.487416 O\n0.625746 0.818326 0.712456 O\n0.123736 0.316509 0.709417 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 3.3055202928862943,
"density_atomic": 0.08974047171546298,
"volume": 512.5892378396518,
"volume_molar": 6.710618570285872,
"formula_full": "Li16 Co10 O20",
"formula_reduced": "Li8(CoO2)5",
"formula_anonymous": "A5B8C10",
"energy": -279.3475713,
"energy_per_atom": -6.072773289130436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.2275713,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0214173,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.862000Z",
"spacegroup": 2
},
{
"id": "mp-1232363",
"created_at": "2022-09-04T14:44:30.744156Z",
"structure_string": "Cu4 H20 C24 S4 O4\n1.0\n0.000000 0.000000 -4.062365\n0.000000 -5.377085 0.000000\n-28.567186 0.000000 0.000000\nCu H C S O\n4 20 24 4 4\ndirect\n0.520346 0.249160 0.985894 Cu\n0.479654 0.250840 0.485894 Cu\n0.979654 0.749160 0.014106 Cu\n0.020346 0.750840 0.514106 Cu\n0.699145 0.480386 0.844138 H\n0.300855 0.019614 0.344138 H\n0.800855 0.980386 0.155862 H\n0.199145 0.519614 0.655862 H\n0.692831 0.652232 0.925727 H\n0.307169 0.847768 0.425727 H\n0.807169 0.152232 0.074273 H\n0.192831 0.347768 0.574273 H\n0.270727 0.275788 0.878408 H\n0.729273 0.224212 0.378408 H\n0.229273 0.775788 0.121592 H\n0.770727 0.724212 0.621592 H\n0.272614 0.101516 0.796878 H\n0.727386 0.398484 0.296878 H\n0.227386 0.601516 0.203122 H\n0.772614 0.898484 0.703122 H\n0.191976 0.591628 0.764658 H\n0.808024 0.908372 0.264658 H\n0.308024 0.091628 0.235342 H\n0.691976 0.408372 0.735342 H\n0.988574 0.778137 0.816566 C\n0.011426 0.721863 0.316566 C\n0.511426 0.278137 0.183434 C\n0.488574 0.221863 0.683434 C\n0.822917 0.654696 0.852424 C\n0.177083 0.845304 0.352424 C\n0.677083 0.154696 0.147576 C\n0.322917 0.345304 0.647576 C\n0.826543 0.749207 0.897970 C\n0.173457 0.750793 0.397970 C\n0.673457 0.249207 0.102030 C\n0.326543 0.250793 0.602030 C\n0.997383 0.969719 0.907745 C\n0.002617 0.530281 0.407745 C\n0.502617 0.469719 0.092255 C\n0.497383 0.030281 0.592255 C\n0.151527 0.098119 0.871089 C\n0.848473 0.401881 0.371089 C\n0.348473 0.598119 0.128911 C\n0.651527 0.901881 0.628911 C\n0.148164 0.003831 0.825373 C\n0.851836 0.496169 0.325373 C\n0.351836 0.503831 0.174627 C\n0.648164 0.996169 0.674627 C\n0.015301 0.092106 0.966067 S\n0.984699 0.407894 0.466067 S\n0.484699 0.592106 0.033933 S\n0.515301 0.907894 0.533933 S\n0.981648 0.674217 0.771432 O\n0.018352 0.825783 0.271432 O\n0.518352 0.174217 0.228568 O\n0.481648 0.325783 0.728568 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Cu-H-O-S",
"density": 2.008725501856052,
"density_atomic": 0.08974178858932719,
"volume": 624.0125239342507,
"volume_molar": 6.710520098455226,
"formula_full": "Cu4 H20 C24 S4 O4",
"formula_reduced": "CuH5C6SO",
"formula_anonymous": "ABCD5E6",
"energy": -353.19313945,
"energy_per_atom": -6.307020347321428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.43313945,
"band_gap": 1.5276999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006578,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.743000Z",
"spacegroup": 19
},
{
"id": "mp-770496",
"created_at": "2022-09-04T14:46:05.481776Z",
"structure_string": "Mg4 Mn6 O14\n1.0\n6.609687 0.565950 -0.287505\n-1.926331 5.757413 0.424430\n-2.789704 -2.731874 6.809811\nMg Mn O\n4 6 14\ndirect\n0.305977 0.675487 0.464274 Mg\n0.341891 0.843248 0.064643 Mg\n0.658104 0.156744 0.935346 Mg\n0.694012 0.324536 0.535724 Mg\n0.216029 0.222074 0.641687 Mn\n0.080613 0.070966 0.221977 Mn\n0.637252 0.641479 0.922103 Mn\n0.362757 0.358515 0.077897 Mn\n0.919405 0.929019 0.778011 Mn\n0.783974 0.777949 0.358352 Mn\n0.116346 0.891510 0.410586 O\n0.317448 0.536381 0.884088 O\n0.139001 0.342124 0.422024 O\n0.020029 0.222098 0.006909 O\n0.304063 0.085086 0.876601 O\n0.569583 0.828323 0.742669 O\n0.437258 0.654055 0.269939 O\n0.562729 0.345950 0.730056 O\n0.430426 0.171666 0.257333 O\n0.695934 0.914918 0.123395 O\n0.979971 0.777862 0.993072 O\n0.860990 0.657879 0.577970 O\n0.682561 0.463618 0.115923 O\n0.883647 0.108514 0.589421 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.041189397227442,
"density_atomic": 0.08974230074626531,
"volume": 267.432412590545,
"volume_molar": 6.71048180169441,
"formula_full": "Mg4 Mn6 O14",
"formula_reduced": "Mg2Mn3O7",
"formula_anonymous": "A2B3C7",
"energy": -186.08199312,
"energy_per_atom": -7.75341638,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.45599312,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0119469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.807000Z",
"spacegroup": 2
},
{
"id": "mp-1204228",
"created_at": "2022-09-04T14:41:59.577216Z",
"structure_string": "Na8 Li8 Co8 P8 O32 F8\n1.0\n6.352304 0.000000 0.000000\n0.000000 11.023381 0.000000\n0.000000 0.000000 11.457478\nNa Li Co P O F\n8 8 8 8 32 8\ndirect\n0.007996 0.223290 0.653384 Na\n0.492004 0.723290 0.846616 Na\n0.507996 0.776710 0.346616 Na\n0.992004 0.276710 0.153384 Na\n0.992004 0.776710 0.346616 Na\n0.507996 0.276710 0.153384 Na\n0.492004 0.223290 0.653384 Na\n0.007996 0.723290 0.846616 Na\n0.250000 0.273789 0.409655 Li\n0.250000 0.773789 0.090345 Li\n0.750000 0.726211 0.590345 Li\n0.750000 0.226211 0.909655 Li\n0.250000 0.949300 0.731807 Li\n0.250000 0.449300 0.768193 Li\n0.750000 0.050700 0.268193 Li\n0.750000 0.550700 0.231807 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.250000 0.041874 0.257428 P\n0.250000 0.541874 0.242572 P\n0.750000 0.958126 0.742572 P\n0.750000 0.458126 0.757428 P\n0.250000 0.246718 0.921550 P\n0.250000 0.746718 0.578450 P\n0.750000 0.753282 0.078450 P\n0.750000 0.253282 0.421550 P\n0.048128 0.180339 0.964502 O\n0.451872 0.680339 0.535498 O\n0.548128 0.819661 0.035498 O\n0.951872 0.319661 0.464502 O\n0.951872 0.819661 0.035498 O\n0.548128 0.319661 0.464502 O\n0.451872 0.180339 0.964502 O\n0.048128 0.680339 0.535498 O\n0.250000 0.266095 0.790026 O\n0.250000 0.766095 0.709974 O\n0.750000 0.733905 0.209974 O\n0.750000 0.233905 0.290026 O\n0.250000 0.181588 0.258286 O\n0.250000 0.681588 0.241714 O\n0.750000 0.818412 0.741714 O\n0.750000 0.318412 0.758286 O\n0.250000 0.375370 0.983892 O\n0.250000 0.875370 0.516108 O\n0.750000 0.624630 0.016108 O\n0.750000 0.124630 0.483892 O\n0.250000 0.491915 0.371192 O\n0.250000 0.991915 0.128808 O\n0.750000 0.508085 0.628808 O\n0.750000 0.008085 0.871192 O\n0.547412 0.007427 0.680065 O\n0.952588 0.507427 0.819935 O\n0.047412 0.992573 0.319935 O\n0.452588 0.492573 0.180065 O\n0.452588 0.992573 0.319935 O\n0.047412 0.492573 0.180065 O\n0.952588 0.007427 0.680065 O\n0.547412 0.507427 0.819935 O\n0.250000 0.127803 0.526819 F\n0.250000 0.627803 0.973181 F\n0.750000 0.872197 0.473181 F\n0.750000 0.372197 0.026819 F\n0.250000 0.441048 0.606043 F\n0.250000 0.941048 0.893957 F\n0.750000 0.558952 0.393957 F\n0.750000 0.058952 0.106043 F\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Na",
"Li",
"Co",
"P",
"O",
"F"
],
"chemical_system": "Co-F-Li-Na-O-P",
"density": 3.358490595766199,
"density_atomic": 0.08974233649853396,
"volume": 802.2969181460547,
"volume_molar": 6.710479128319083,
"formula_full": "Na8 Li8 Co8 P8 O32 F8",
"formula_reduced": "NaLiCoPO4F",
"formula_anonymous": "ABCDEF4",
"energy": -466.00142338,
"energy_per_atom": -6.472241991388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.21742338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4751633,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.924000Z",
"spacegroup": 62
},
{
"id": "mp-1244994",
"created_at": "2022-09-04T14:47:55.468649Z",
"structure_string": "Al40 O60\n1.0\n10.244691 -0.116648 0.628495\n-0.088641 10.528328 -0.029576\n0.594567 -0.002638 10.368475\nAl O\n40 60\ndirect\n0.072974 0.419774 0.458439 Al\n0.829409 0.097499 0.665446 Al\n0.157311 0.805212 0.628459 Al\n0.160287 0.545367 0.823914 Al\n0.656504 0.845390 0.536939 Al\n0.063131 0.187726 0.726819 Al\n0.382362 0.199287 0.525256 Al\n0.376483 0.003800 0.766237 Al\n0.050682 0.321971 0.178247 Al\n0.884081 0.561395 0.848902 Al\n0.566816 0.697770 0.022114 Al\n0.521455 0.165479 0.947191 Al\n0.692610 0.127265 0.429864 Al\n0.621234 0.876061 0.805745 Al\n0.244558 0.757191 0.033563 Al\n0.861006 0.212459 0.957416 Al\n0.351696 0.274329 0.766834 Al\n0.076525 0.910765 0.172313 Al\n0.411152 0.948869 0.075350 Al\n0.380468 0.758781 0.645440 Al\n0.577230 0.396467 0.496273 Al\n0.114327 0.601100 0.249148 Al\n0.640834 0.596578 0.328315 Al\n0.835328 0.051107 0.202285 Al\n0.299367 0.945731 0.374462 Al\n0.005577 0.997222 0.457879 Al\n0.846514 0.914264 0.964248 Al\n0.619332 0.403331 0.952125 Al\n0.791574 0.355966 0.667814 Al\n0.602491 0.575907 0.745056 Al\n0.355786 0.468982 0.330055 Al\n0.864464 0.812128 0.678566 Al\n0.583957 0.862148 0.301134 Al\n0.908839 0.607979 0.538428 Al\n0.158409 0.114692 0.004930 Al\n0.622471 0.313444 0.250405 Al\n0.331108 0.204088 0.220470 Al\n0.849574 0.485187 0.132308 Al\n0.802641 0.740749 0.143161 Al\n0.331269 0.496384 0.617461 Al\n0.203040 0.238380 0.118809 O\n0.456587 0.611543 0.669401 O\n0.935962 0.658972 0.706409 O\n0.687923 0.724776 0.750724 O\n0.014278 0.461388 0.845795 O\n0.928863 0.434873 0.574654 O\n0.063888 0.304396 0.343188 O\n0.220475 0.220777 0.650501 O\n0.740309 0.894968 0.212775 O\n0.602844 0.694191 0.183353 O\n0.480722 0.311007 0.876388 O\n0.439237 0.120993 0.657987 O\n0.997471 0.102163 0.595048 O\n0.274891 0.431057 0.778304 O\n0.736196 0.951205 0.661296 O\n0.434915 0.335376 0.243496 O\n0.261000 0.876036 0.743654 O\n0.437998 0.115277 0.102956 O\n0.750691 0.453311 0.819924 O\n0.243872 0.438710 0.479670 O\n0.320354 0.120462 0.381808 O\n0.019409 0.861544 0.567073 O\n0.132915 0.952820 0.334767 O\n0.872499 0.228822 0.770176 O\n0.508709 0.998496 0.888437 O\n0.590784 0.740802 0.422410 O\n0.808258 0.744592 0.525254 O\n0.043083 0.587516 0.415158 O\n0.301382 0.835688 0.504340 O\n0.417927 0.784829 0.017875 O\n0.607313 0.974965 0.437093 O\n0.276656 0.554024 0.227198 O\n0.670826 0.426724 0.115612 O\n0.905101 0.918631 0.803002 O\n0.814871 0.619474 0.257861 O\n0.696374 0.427740 0.354996 O\n0.944441 0.838195 0.074554 O\n0.484799 0.521696 0.414880 O\n0.043603 0.162328 0.897805 O\n0.678744 0.835063 0.966713 O\n0.182766 0.665404 0.925596 O\n0.907070 0.314087 0.087164 O\n0.549711 0.236228 0.429439 O\n0.721428 0.173419 0.258261 O\n0.743878 0.208546 0.577796 O\n0.141025 0.754229 0.184073 O\n0.427452 0.906631 0.246740 O\n0.864039 0.037445 0.386635 O\n0.024596 0.491287 0.164582 O\n0.017232 0.066196 0.147693 O\n0.217689 0.645014 0.657766 O\n0.229981 0.945294 0.052690 O\n0.677809 0.237609 0.960312 O\n0.508559 0.865231 0.678386 O\n0.299090 0.128833 0.877289 O\n0.832718 0.614936 0.009475 O\n0.550040 0.562142 0.923557 O\n0.668119 0.466245 0.615768 O\n0.430852 0.354124 0.604477 O\n0.812939 0.062582 0.027998 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0388758581856794,
"density_atomic": 0.08974258992748395,
"volume": 1114.2981284672585,
"volume_molar": 6.710460178234394,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -765.47197964,
"energy_per_atom": -7.654719796399999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -724.25197964,
"band_gap": 3.7363,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0086419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.867000Z",
"spacegroup": 1
}
]
}