HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=11519",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=11517",
"results": [
{
"id": "mp-1217879",
"created_at": "2022-09-04T14:44:17.759355Z",
"structure_string": "Y2 Tc4 Cl16 O18\n1.0\n0.000000 0.354560 6.761913\n12.790241 0.000000 0.000000\n0.000000 11.850889 0.472783\nY Tc Cl O\n2 4 16 18\ndirect\n0.027563 0.071371 0.945967 Y\n0.972437 0.571371 0.554033 Y\n0.566942 0.986878 0.494752 Tc\n0.433058 0.486878 0.005248 Tc\n0.237298 0.969546 0.495441 Tc\n0.762702 0.469546 0.004559 Tc\n0.627076 0.900374 0.655156 Cl\n0.636061 0.089633 0.334322 Cl\n0.372924 0.400374 0.844844 Cl\n0.363939 0.589633 0.165678 Cl\n0.414197 0.643244 0.908019 Cl\n0.320648 0.348412 0.109296 Cl\n0.679352 0.848412 0.390704 Cl\n0.585803 0.143244 0.591981 Cl\n0.092718 0.102760 0.638862 Cl\n0.211717 0.852500 0.359855 Cl\n0.907282 0.602760 0.861138 Cl\n0.788283 0.352500 0.140145 Cl\n0.841282 0.615926 0.100087 Cl\n0.840551 0.358497 0.862397 Cl\n0.159449 0.858497 0.637603 Cl\n0.158718 0.115926 0.399913 Cl\n0.084484 0.219062 0.986846 O\n0.944958 0.859293 0.978196 O\n0.915516 0.719062 0.513154 O\n0.055042 0.359293 0.521804 O\n0.011016 0.005721 0.158885 O\n0.025117 0.060369 0.763708 O\n0.974883 0.560369 0.736292 O\n0.988984 0.505721 0.341115 O\n0.366328 0.014096 0.936053 O\n0.160722 0.065018 0.150135 O\n0.633672 0.514096 0.563947 O\n0.839278 0.565018 0.349865 O\n0.767873 0.833446 0.989754 O\n0.680028 0.050118 0.969498 O\n0.319972 0.550118 0.530502 O\n0.232127 0.333446 0.510246 O\n0.508281 0.088733 0.939396 O\n0.491719 0.588733 0.560604 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Y",
"Tc",
"Cl",
"O"
],
"chemical_system": "Cl-O-Tc-Y",
"density": 2.313604175520056,
"density_atomic": 0.03910841238562528,
"volume": 1022.7978473169225,
"volume_molar": 15.398581513918739,
"formula_full": "Y2 Tc4 Cl16 O18",
"formula_reduced": "YTc2Cl8O9",
"formula_anonymous": "AB2C8D9",
"energy": -192.33704802,
"energy_per_atom": -4.8084262005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.33704802,
"band_gap": 0.1302000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0010098,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.376000Z",
"spacegroup": 4
},
{
"id": "mp-771329",
"created_at": "2022-09-04T14:44:19.255379Z",
"structure_string": "Na6 Cr2 P2 C2 O14\n1.0\n9.161903 -0.134957 -0.000344\n-0.011566 5.356364 -0.000158\n-0.000261 -0.000189 6.580749\nNa Cr P C O\n6 2 2 2 14\ndirect\n0.004302 0.003797 0.481801 Na\n0.175130 0.444944 0.208247 Na\n0.486493 0.494071 0.498639 Na\n0.513515 0.506355 0.998624 Na\n0.824889 0.555161 0.708371 Na\n0.995672 0.996436 0.981757 Na\n0.290814 0.037422 0.739740 Cr\n0.709039 0.961854 0.239800 Cr\n0.351516 0.986222 0.238829 P\n0.648510 0.013766 0.739136 P\n0.137322 0.501606 0.737442 C\n0.862695 0.498454 0.237499 C\n0.036709 0.326821 0.735402 O\n0.099553 0.736188 0.733614 O\n0.255971 0.061016 0.050585 O\n0.260350 0.074306 0.427318 O\n0.274041 0.443640 0.746109 O\n0.375133 0.702767 0.240875 O\n0.498049 0.136482 0.235054 O\n0.501951 0.863617 0.735138 O\n0.624850 0.297273 0.741345 O\n0.726006 0.556410 0.246150 O\n0.739670 0.925566 0.927572 O\n0.744102 0.938553 0.551127 O\n0.900460 0.263940 0.233636 O\n0.963257 0.673331 0.235390 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Na-O-P",
"density": 2.8378235802583105,
"density_atomic": 0.0805111563759305,
"volume": 322.93661115235113,
"volume_molar": 7.479883572757093,
"formula_full": "Na6 Cr2 P2 C2 O14",
"formula_reduced": "Na3CrPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -186.15428731,
"energy_per_atom": -7.1597802811538465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.53828731,
"band_gap": 2.5348,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9996795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.550000Z",
"spacegroup": 4
},
{
"id": "mp-1110922",
"created_at": "2022-09-04T14:44:22.786673Z",
"structure_string": "K3 Y1 Br6\n1.0\n0.000000 5.915308 5.915308\n5.915308 0.000000 5.915308\n5.915308 5.915308 0.000000\nK Y Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Y\n0.764159 0.235841 0.235841 Br\n0.235841 0.235841 0.764159 Br\n0.235841 0.764159 0.764159 Br\n0.235841 0.764159 0.235841 Br\n0.764159 0.235841 0.764159 Br\n0.764159 0.764159 0.235841 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Y",
"Br"
],
"chemical_system": "Br-K-Y",
"density": 2.750258406226917,
"density_atomic": 0.024156717292360557,
"volume": 413.9635315085817,
"volume_molar": 24.929466562513742,
"formula_full": "K3 Y1 Br6",
"formula_reduced": "K3YBr6",
"formula_anonymous": "AB3C6",
"energy": -40.51122635,
"energy_per_atom": -4.0511226350000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.30722635,
"band_gap": 3.8147,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.871000Z",
"spacegroup": 225
},
{
"id": "mp-1190427",
"created_at": "2022-09-04T14:44:17.773150Z",
"structure_string": "La4 Sb4 O16\n1.0\n5.158752 0.000000 0.000000\n0.000000 5.439168 0.000000\n0.000000 4.512740 12.955120\nLa Sb O\n4 4 16\ndirect\n0.804340 0.657169 0.335463 La\n0.695660 0.657169 0.835463 La\n0.195660 0.342831 0.664537 La\n0.304340 0.342831 0.164537 La\n0.751654 0.917612 0.069299 Sb\n0.748346 0.917612 0.569299 Sb\n0.248346 0.082388 0.930701 Sb\n0.251654 0.082388 0.430701 Sb\n0.440052 0.752371 0.025414 O\n0.059948 0.752371 0.525414 O\n0.559948 0.247629 0.974586 O\n0.940052 0.247629 0.474586 O\n0.599214 0.987992 0.188272 O\n0.900786 0.987992 0.688272 O\n0.400786 0.012008 0.811728 O\n0.099214 0.012008 0.311728 O\n0.070003 0.139121 0.056152 O\n0.429997 0.139121 0.556152 O\n0.929997 0.860879 0.943848 O\n0.570003 0.860879 0.443848 O\n0.885223 0.588637 0.167944 O\n0.614777 0.588637 0.667944 O\n0.114777 0.411363 0.832056 O\n0.385223 0.411363 0.332056 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"La",
"Sb",
"O"
],
"chemical_system": "La-O-Sb",
"density": 5.932304246570244,
"density_atomic": 0.06602260839153207,
"volume": 363.51184215069867,
"volume_molar": 9.121331172326704,
"formula_full": "La4 Sb4 O16",
"formula_reduced": "LaSbO4",
"formula_anonymous": "ABC4",
"energy": -183.82917406,
"energy_per_atom": -7.659548919166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.83717406,
"band_gap": 3.0090000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.66e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.183000Z",
"spacegroup": 14
},
{
"id": "mp-1232103",
"created_at": "2022-09-04T14:44:19.850060Z",
"structure_string": "Tb8 Mg4 S16\n1.0\n7.231922 -0.027120 0.659690\n-0.089310 8.305735 1.311099\n0.106032 0.141870 12.931789\nTb Mg S\n8 4 16\ndirect\n0.135192 0.700208 0.693605 Tb\n0.864808 0.299792 0.306395 Tb\n0.241409 0.872117 0.000640 Tb\n0.758591 0.127883 0.999360 Tb\n0.367945 0.555102 0.304678 Tb\n0.632055 0.444898 0.695322 Tb\n0.366178 0.042373 0.308337 Tb\n0.633822 0.957627 0.691663 Tb\n0.133916 0.200483 0.699959 Mg\n0.866084 0.799517 0.300041 Mg\n0.249140 0.377692 0.996185 Mg\n0.750860 0.622308 0.003815 Mg\n0.093201 0.644479 0.897351 S\n0.906799 0.355521 0.102649 S\n0.107710 0.155899 0.892151 S\n0.892290 0.844101 0.107849 S\n0.168257 0.781140 0.372084 S\n0.831743 0.218860 0.627916 S\n0.191534 0.281749 0.375653 S\n0.808466 0.718251 0.624347 S\n0.302961 0.979700 0.629407 S\n0.697039 0.020300 0.370593 S\n0.304817 0.455698 0.628763 S\n0.695183 0.544302 0.371237 S\n0.393540 0.103812 0.104115 S\n0.606460 0.896188 0.895885 S\n0.404971 0.592321 0.101366 S\n0.595029 0.407679 0.898634 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tb",
"Mg",
"S"
],
"chemical_system": "Mg-S-Tb",
"density": 4.032766678322526,
"density_atomic": 0.036138509021365575,
"volume": 774.7967682741428,
"volume_molar": 16.664054281928536,
"formula_full": "Tb8 Mg4 S16",
"formula_reduced": "Tb2MgS4",
"formula_anonymous": "AB2C4",
"energy": -164.91121262,
"energy_per_atom": -5.889686165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.86321262,
"band_gap": 2.5893,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.179000Z",
"spacegroup": 2
},
{
"id": "mp-1209531",
"created_at": "2022-09-04T14:44:22.790805Z",
"structure_string": "Rb4 Cd2 I8\n1.0\n8.002524 0.000000 -2.632136\n0.000000 8.584746 0.000000\n0.008604 0.000000 10.305570\nRb Cd I\n4 2 8\ndirect\n0.218016 0.250000 0.551424 Rb\n0.781984 0.750000 0.448576 Rb\n0.261138 0.250000 0.067031 Rb\n0.738862 0.750000 0.932969 Rb\n0.774536 0.250000 0.700533 Cd\n0.225464 0.750000 0.299467 Cd\n0.591491 0.250000 0.419925 I\n0.408509 0.750000 0.580075 I\n0.999653 0.005313 0.238377 I\n0.000347 0.994687 0.761623 I\n0.000347 0.505313 0.761623 I\n0.999653 0.494687 0.238377 I\n0.572162 0.250000 0.873342 I\n0.427838 0.750000 0.126658 I\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Rb",
"Cd",
"I"
],
"chemical_system": "Cd-I-Rb",
"density": 3.7092864904064506,
"density_atomic": 0.019768892479823445,
"volume": 708.1833245989222,
"volume_molar": 30.462711890139143,
"formula_full": "Rb4 Cd2 I8",
"formula_reduced": "Rb2CdI4",
"formula_anonymous": "AB2C4",
"energy": -36.92191931000001,
"energy_per_atom": -2.6372799507142863,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.88991931,
"band_gap": 2.8477,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0052869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.947000Z",
"spacegroup": 11
},
{
"id": "mp-557531",
"created_at": "2022-09-04T14:44:17.785255Z",
"structure_string": "Pb4 S2 O8 F4\n1.0\n2.248614 7.276067 0.000000\n-2.248614 7.276067 0.000000\n0.000000 2.702811 8.322102\nPb S O F\n4 2 8 4\ndirect\n0.649704 0.658825 0.923999 Pb\n0.350296 0.341175 0.076001 Pb\n0.341175 0.350296 0.576001 Pb\n0.658825 0.649704 0.423999 Pb\n0.048692 0.951308 0.750000 S\n0.951308 0.048692 0.250000 S\n0.223877 0.954675 0.206318 O\n0.753307 0.243883 0.390038 O\n0.756117 0.246693 0.109962 O\n0.045325 0.776123 0.293682 O\n0.776123 0.045325 0.793682 O\n0.954675 0.223877 0.706318 O\n0.243883 0.753307 0.890038 O\n0.246693 0.756117 0.609962 O\n0.775900 0.729978 0.123313 F\n0.270022 0.224100 0.376687 F\n0.224100 0.270022 0.876687 F\n0.729978 0.775900 0.623313 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Pb",
"S",
"O",
"F"
],
"chemical_system": "F-O-Pb-S",
"density": 6.688811429626198,
"density_atomic": 0.06609945447405394,
"volume": 272.31692217770956,
"volume_molar": 9.110726870467404,
"formula_full": "Pb4 S2 O8 F4",
"formula_reduced": "Pb2S(O2F)2",
"formula_anonymous": "AB2C2D4",
"energy": -109.49334231,
"energy_per_atom": -6.082963461666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.14934231,
"band_gap": 3.7964,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.068000Z",
"spacegroup": 15
},
{
"id": "mp-17754",
"created_at": "2022-09-04T14:44:19.856483Z",
"structure_string": "Li6 Mn3 F18\n1.0\n4.345752 -7.527064 0.000000\n4.345752 7.527064 0.000000\n0.000000 0.000000 4.483175\nLi Mn F\n6 3 18\ndirect\n0.343049 0.343049 0.000000 Li\n0.000000 0.656951 0.000000 Li\n0.656951 0.000000 0.000000 Li\n0.343049 0.000000 0.000000 Li\n0.656951 0.656951 0.000000 Li\n0.000000 0.343049 0.000000 Li\n0.666667 0.333333 0.509067 Mn\n0.333333 0.666667 0.490933 Mn\n0.000000 0.000000 0.000000 Mn\n0.790784 0.895392 0.215665 F\n0.895392 0.790784 0.784335 F\n0.895392 0.104608 0.784335 F\n0.232668 0.767332 0.726101 F\n0.232668 0.465336 0.726101 F\n0.209216 0.104608 0.784335 F\n0.465336 0.232668 0.273899 F\n0.767332 0.534664 0.273899 F\n0.767332 0.232668 0.273899 F\n0.434786 0.565214 0.251092 F\n0.434786 0.869571 0.251092 F\n0.130429 0.565214 0.251092 F\n0.869571 0.434786 0.748908 F\n0.565214 0.130429 0.748908 F\n0.565214 0.434786 0.748908 F\n0.104608 0.895392 0.215665 F\n0.534664 0.767332 0.726101 F\n0.104608 0.209216 0.215665 F\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.1050254825440193,
"density_atomic": 0.09205715081355859,
"volume": 293.2960640361609,
"volume_molar": 6.541741414739758,
"formula_full": "Li6 Mn3 F18",
"formula_reduced": "Li2MnF6",
"formula_anonymous": "AB2C6",
"energy": -149.92881502,
"energy_per_atom": -5.552919074814815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.60881502,
"band_gap": 2.3539000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.0002916,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.707000Z",
"spacegroup": 164
},
{
"id": "mp-1221546",
"created_at": "2022-09-04T14:44:19.859611Z",
"structure_string": "Na16 Al12 Si12 I3 Cl1 O48\n1.0\n9.081752 0.000000 0.000000\n0.000000 9.081790 0.000000\n0.000000 0.000000 18.163431\nNa Al Si I Cl O\n16 12 12 3 1 48\ndirect\n0.304097 0.695903 0.152052 Na\n0.304112 0.695888 0.652054 Na\n0.695903 0.304097 0.152052 Na\n0.695888 0.304112 0.652054 Na\n0.304112 0.304112 0.347946 Na\n0.304097 0.304097 0.847948 Na\n0.695888 0.695888 0.347946 Na\n0.695903 0.695903 0.847948 Na\n0.804063 0.804062 0.097971 Na\n0.809265 0.809258 0.595378 Na\n0.190735 0.809258 0.404622 Na\n0.195937 0.804062 0.902029 Na\n0.809265 0.190742 0.404622 Na\n0.804063 0.195938 0.902029 Na\n0.195937 0.195938 0.097971 Na\n0.190735 0.190742 0.595378 Na\n0.500000 0.000000 0.125017 Al\n0.500000 0.000000 0.625021 Al\n0.000050 0.749954 0.250027 Al\n0.999950 0.749954 0.749973 Al\n0.250003 0.500000 0.000000 Al\n0.250073 0.500000 0.500000 Al\n0.999950 0.250046 0.250027 Al\n0.000050 0.250046 0.749973 Al\n0.749997 0.500000 0.000000 Al\n0.749927 0.500000 0.500000 Al\n0.500000 0.000000 0.374979 Al\n0.500000 0.000000 0.874983 Al\n0.000000 0.500000 0.124995 Si\n0.000000 0.500000 0.624914 Si\n0.500000 0.749988 0.000000 Si\n0.500000 0.750149 0.500000 Si\n0.249931 0.999874 0.250075 Si\n0.249931 0.000126 0.749925 Si\n0.500000 0.250012 0.000000 Si\n0.500000 0.249851 0.500000 Si\n0.750069 0.000126 0.250075 Si\n0.750069 0.999874 0.749925 Si\n0.000000 0.500000 0.375086 Si\n0.000000 0.500000 0.875005 Si\n0.500000 0.500000 0.249976 I\n0.500000 0.500000 0.750024 I\n0.000000 0.000000 0.000000 I\n0.000000 0.000000 0.500000 Cl\n0.348814 0.947482 0.179158 O\n0.348657 0.947435 0.679115 O\n0.052497 0.641668 0.174395 O\n0.052590 0.641793 0.674344 O\n0.358316 0.651207 0.026246 O\n0.358227 0.651317 0.526298 O\n0.651186 0.052518 0.179158 O\n0.651343 0.052565 0.679115 O\n0.947503 0.358332 0.174395 O\n0.947410 0.358207 0.674344 O\n0.641684 0.348793 0.026246 O\n0.641773 0.348683 0.526298 O\n0.348657 0.052565 0.320885 O\n0.348814 0.052518 0.820842 O\n0.052590 0.358207 0.325656 O\n0.052497 0.358332 0.825605 O\n0.358227 0.348683 0.473702 O\n0.358316 0.348793 0.973754 O\n0.651343 0.947435 0.320885 O\n0.651186 0.947482 0.820842 O\n0.947410 0.641793 0.325656 O\n0.947503 0.641668 0.825605 O\n0.641773 0.651317 0.473702 O\n0.641684 0.651207 0.973754 O\n0.848835 0.858300 0.223767 O\n0.848930 0.858477 0.723541 O\n0.552495 0.848814 0.070843 O\n0.552896 0.848953 0.570770 O\n0.858304 0.552501 0.075589 O\n0.858461 0.552890 0.575524 O\n0.151070 0.858477 0.276459 O\n0.151165 0.858300 0.776233 O\n0.447104 0.848953 0.429230 O\n0.447505 0.848814 0.929157 O\n0.141539 0.552890 0.424476 O\n0.141696 0.552501 0.924411 O\n0.848930 0.141523 0.276459 O\n0.848835 0.141700 0.776233 O\n0.552896 0.151047 0.429230 O\n0.552495 0.151186 0.929157 O\n0.858461 0.447110 0.424476 O\n0.858304 0.447499 0.924411 O\n0.151165 0.141700 0.223767 O\n0.151070 0.141523 0.723541 O\n0.447505 0.151186 0.070843 O\n0.447104 0.151047 0.570770 O\n0.141696 0.447499 0.075589 O\n0.141539 0.447110 0.575524 O\n",
"nsites": 92,
"nelements": 6,
"elements": [
"Na",
"Al",
"Si",
"I",
"Cl",
"O"
],
"chemical_system": "Al-Cl-I-Na-O-Si",
"density": 2.452720354686352,
"density_atomic": 0.061411378384627104,
"volume": 1498.0937152035988,
"volume_molar": 9.80622959198633,
"formula_full": "Na16 Al12 Si12 I3 Cl1 O48",
"formula_reduced": "Na16Al12Si12I3ClO48",
"formula_anonymous": "AB3C12D12E16F48",
"energy": -655.10928042,
"energy_per_atom": -7.120753048043478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -620.38228042,
"band_gap": 4.234999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.044118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.505000Z",
"spacegroup": 16
},
{
"id": "mp-557463",
"created_at": "2022-09-04T14:44:30.457089Z",
"structure_string": "Na12 Sc4 Si8 O28\n1.0\n5.400838 0.000000 0.000000\n0.000000 9.458248 0.000000\n0.000000 0.000000 13.232717\nNa Sc Si O\n12 4 8 28\ndirect\n0.016358 0.346340 0.407143 Na\n0.983642 0.653660 0.907143 Na\n0.516358 0.153660 0.592857 Na\n0.982726 0.980736 0.750000 Na\n0.483642 0.846340 0.092857 Na\n0.482726 0.519264 0.250000 Na\n0.016358 0.346340 0.092857 Na\n0.516358 0.153660 0.907143 Na\n0.483642 0.846340 0.407143 Na\n0.517274 0.480736 0.750000 Na\n0.983642 0.653660 0.592857 Na\n0.017274 0.019264 0.250000 Na\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.513294 0.175538 0.131622 Si\n0.013294 0.324462 0.631622 Si\n0.513294 0.175538 0.368378 Si\n0.486706 0.824462 0.868378 Si\n0.486706 0.824462 0.631622 Si\n0.986706 0.675538 0.131622 Si\n0.013294 0.324462 0.868378 Si\n0.986706 0.675538 0.368378 Si\n0.474387 0.346005 0.119284 O\n0.318901 0.089298 0.439977 O\n0.681099 0.910702 0.560023 O\n0.201164 0.871735 0.607224 O\n0.318901 0.089298 0.060023 O\n0.474387 0.346005 0.380716 O\n0.298836 0.371735 0.607224 O\n0.181099 0.589298 0.439977 O\n0.974387 0.153995 0.619284 O\n0.525613 0.653995 0.619284 O\n0.025613 0.846005 0.380716 O\n0.025613 0.846005 0.119284 O\n0.181099 0.589298 0.060023 O\n0.798836 0.128265 0.392776 O\n0.798836 0.128265 0.107224 O\n0.298836 0.371735 0.892776 O\n0.558510 0.874956 0.750000 O\n0.525613 0.653995 0.880716 O\n0.441490 0.125044 0.250000 O\n0.974387 0.153995 0.880716 O\n0.201164 0.871735 0.892776 O\n0.681099 0.910702 0.939977 O\n0.701164 0.628265 0.107224 O\n0.701164 0.628265 0.392776 O\n0.818901 0.410702 0.939977 O\n0.941490 0.374956 0.750000 O\n0.058510 0.625044 0.250000 O\n0.818901 0.410702 0.560023 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Na",
"Sc",
"Si",
"O"
],
"chemical_system": "Na-O-Sc-Si",
"density": 2.771909307588638,
"density_atomic": 0.07692765095353105,
"volume": 675.959805810412,
"volume_molar": 7.828317497485707,
"formula_full": "Na12 Sc4 Si8 O28",
"formula_reduced": "Na3ScSi2O7",
"formula_anonymous": "AB2C3D7",
"energy": -380.57590682,
"energy_per_atom": -7.318767438846153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.33990682,
"band_gap": 3.9235000000000007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011471,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.576000Z",
"spacegroup": 62
},
{
"id": "mp-1219791",
"created_at": "2022-09-04T14:44:28.414428Z",
"structure_string": "Pr4 Zr4 N4 O8\n1.0\n5.968348 0.000000 0.000000\n0.000000 5.796230 0.000000\n0.000000 5.704350 8.232010\nPr Zr N O\n4 4 4 8\ndirect\n0.451173 0.777250 0.742475 Pr\n0.951173 0.222750 0.757525 Pr\n0.548827 0.222750 0.257525 Pr\n0.048827 0.777250 0.242475 Pr\n0.000000 0.500000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.500000 Zr\n0.500000 0.000000 0.000000 Zr\n0.205579 0.851661 0.943356 N\n0.705579 0.148339 0.556644 N\n0.794421 0.148339 0.056644 N\n0.294421 0.851661 0.443356 N\n0.038661 0.638225 0.750039 O\n0.538661 0.361775 0.749961 O\n0.961339 0.361775 0.249961 O\n0.461339 0.638225 0.250039 O\n0.791764 0.771463 0.436546 O\n0.291764 0.228537 0.063454 O\n0.208236 0.228537 0.563454 O\n0.708236 0.771463 0.936546 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Pr-Zr",
"density": 6.48727713775764,
"density_atomic": 0.07023027324146963,
"volume": 284.7774766764026,
"volume_molar": 8.574850249114567,
"formula_full": "Pr4 Zr4 N4 O8",
"formula_reduced": "PrZrNO2",
"formula_anonymous": "ABCD2",
"energy": -186.14632524,
"energy_per_atom": -9.307316262,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.20632524,
"band_gap": 1.9717,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.021000Z",
"spacegroup": 14
},
{
"id": "mp-9807",
"created_at": "2022-09-04T14:44:28.620621Z",
"structure_string": "K2 Dy2 C4 O12\n1.0\n4.816254 4.248482 0.000000\n-4.816254 4.248482 0.000000\n0.000000 2.470513 6.624107\nK Dy C O\n2 2 4 12\ndirect\n0.880609 0.119391 0.750000 K\n0.119391 0.880609 0.250000 K\n0.407576 0.592424 0.750000 Dy\n0.592424 0.407576 0.250000 Dy\n0.603344 0.856126 0.251209 C\n0.143874 0.396656 0.248791 C\n0.396656 0.143874 0.748791 C\n0.856126 0.603344 0.751209 C\n0.056275 0.592092 0.734066 O\n0.407908 0.943725 0.765934 O\n0.943725 0.407908 0.265934 O\n0.592092 0.056275 0.234066 O\n0.792273 0.742555 0.623014 O\n0.257445 0.207727 0.876986 O\n0.207727 0.257445 0.376986 O\n0.742555 0.792273 0.123014 O\n0.699828 0.465911 0.898890 O\n0.534089 0.300172 0.601110 O\n0.300172 0.534089 0.101110 O\n0.465911 0.699828 0.398890 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Dy",
"C",
"O"
],
"chemical_system": "C-Dy-K-O",
"density": 3.9401828321489325,
"density_atomic": 0.0737784446846297,
"volume": 271.0818869317614,
"volume_molar": 8.162466402947357,
"formula_full": "K2 Dy2 C4 O12",
"formula_reduced": "KDy(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -159.28676185,
"energy_per_atom": -7.9643380925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.04276185,
"band_gap": 4.2456,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025348,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.368000Z",
"spacegroup": 15
}
]
}