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=id&page=163",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=161",
"results": [
{
"id": "mp-1019573",
"created_at": "2022-09-04T14:40:03.467292Z",
"structure_string": "Ca4 Al8 Si4 O24\n1.0\n5.338146 0.000000 0.000000\n0.097965 8.738745 0.000000\n2.591142 0.036863 9.337826\nCa Al Si O\n4 8 4 24\ndirect\n0.744073 0.690980 0.000242 Ca\n0.245720 0.188324 0.502250 Ca\n0.253081 0.312295 0.000178 Ca\n0.755277 0.808808 0.498444 Ca\n0.076310 0.899469 0.715866 Al\n0.574481 0.402077 0.213132 Al\n0.428122 0.905192 0.284725 Al\n0.424925 0.595953 0.785500 Al\n0.746539 0.089300 0.999349 Al\n0.266545 0.594253 0.495335 Al\n0.250495 0.906724 0.001046 Al\n0.738936 0.408971 0.503147 Al\n0.922863 0.401201 0.790373 Si\n0.923322 0.098479 0.291383 Si\n0.574248 0.094205 0.708366 Si\n0.075210 0.596241 0.211305 Si\n0.981210 0.922717 0.905341 O\n0.061405 0.727844 0.628133 O\n0.382626 0.984455 0.644134 O\n0.473047 0.414165 0.402086 O\n0.557529 0.233321 0.122940 O\n0.881614 0.488225 0.146759 O\n0.516478 0.922355 0.096671 O\n0.456046 0.731987 0.366778 O\n0.118163 0.988697 0.356714 O\n0.003215 0.409889 0.611787 O\n0.948586 0.234203 0.862641 O\n0.631605 0.474148 0.857044 O\n0.016633 0.086681 0.113192 O\n0.937205 0.265227 0.365015 O\n0.632674 0.027087 0.353959 O\n0.530433 0.578077 0.598300 O\n0.438079 0.767521 0.871601 O\n0.117269 0.511500 0.852221 O\n0.483930 0.086951 0.885781 O\n0.551807 0.260936 0.635678 O\n0.866718 0.021802 0.646432 O\n0.992693 0.578352 0.389148 O\n0.053839 0.766230 0.143764 O\n0.367048 0.525160 0.143241 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.3260227401341957,
"density_atomic": 0.09182790999870366,
"volume": 435.59741260107825,
"volume_molar": 6.558072333438728,
"formula_full": "Ca4 Al8 Si4 O24",
"formula_reduced": "CaAl2SiO6",
"formula_anonymous": "ABC2D6",
"energy": -315.56359856,
"energy_per_atom": -7.889089964,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.07559856,
"band_gap": 4.619100000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006464,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.373000Z",
"spacegroup": 1
},
{
"id": "mp-1019575",
"created_at": "2022-09-04T14:40:24.495438Z",
"structure_string": "Ca16 Al24 S4 O64\n1.0\n9.254656 0.000000 0.000000\n0.000000 13.097275 0.000000\n0.000000 0.000000 13.266630\nCa Al S O\n16 24 4 64\ndirect\n0.651954 0.943181 0.249229 Ca\n0.651954 0.056819 0.750771 Ca\n0.151954 0.943181 0.750771 Ca\n0.151954 0.056819 0.249229 Ca\n0.792498 0.746619 0.935579 Ca\n0.792498 0.253381 0.064421 Ca\n0.292498 0.746619 0.064421 Ca\n0.292498 0.253381 0.935579 Ca\n0.739770 0.741704 0.524320 Ca\n0.739770 0.258296 0.475680 Ca\n0.239770 0.741704 0.475680 Ca\n0.239770 0.258296 0.524320 Ca\n0.718989 0.509120 0.254040 Ca\n0.718989 0.490880 0.745960 Ca\n0.218989 0.509120 0.745960 Ca\n0.218989 0.490880 0.254040 Ca\n0.728949 0.500000 0.500000 Al\n0.228949 0.500000 0.500000 Al\n0.745111 0.500000 0.000000 Al\n0.245111 0.500000 0.000000 Al\n0.724292 0.000000 0.000000 Al\n0.224292 0.000000 0.000000 Al\n0.699317 0.000000 0.500000 Al\n0.199317 0.000000 0.500000 Al\n0.491545 0.373163 0.120957 Al\n0.491545 0.626837 0.879043 Al\n0.991545 0.373163 0.879043 Al\n0.991545 0.626837 0.120957 Al\n0.452213 0.880281 0.630144 Al\n0.452213 0.119719 0.369856 Al\n0.952213 0.880281 0.369856 Al\n0.952213 0.119719 0.630144 Al\n0.477223 0.629614 0.631254 Al\n0.477223 0.370386 0.368746 Al\n0.977223 0.629614 0.368746 Al\n0.977223 0.370386 0.631254 Al\n0.472232 0.877616 0.878289 Al\n0.472232 0.122384 0.121711 Al\n0.972232 0.877616 0.121711 Al\n0.972232 0.122384 0.878289 Al\n0.470087 0.723114 0.265614 S\n0.470087 0.276886 0.734386 S\n0.970087 0.723114 0.734386 S\n0.970087 0.276886 0.265614 S\n0.110424 0.330250 0.265144 O\n0.110424 0.669750 0.734856 O\n0.610424 0.330250 0.734856 O\n0.610424 0.669750 0.265144 O\n0.978197 0.185213 0.196772 O\n0.978197 0.814787 0.803228 O\n0.478197 0.185213 0.803228 O\n0.478197 0.814787 0.196772 O\n0.936975 0.241950 0.369730 O\n0.936975 0.758050 0.630270 O\n0.436975 0.241950 0.630270 O\n0.436975 0.758050 0.369730 O\n0.851654 0.343057 0.225362 O\n0.851654 0.656943 0.774638 O\n0.351654 0.343057 0.774638 O\n0.351654 0.656943 0.225362 O\n0.943528 0.590233 0.244736 O\n0.943528 0.409767 0.755264 O\n0.443528 0.590233 0.755264 O\n0.443528 0.409767 0.244736 O\n0.638630 0.431511 0.405523 O\n0.638630 0.568489 0.594477 O\n0.138630 0.431511 0.594477 O\n0.138630 0.568489 0.405523 O\n0.644570 0.450556 0.100604 O\n0.644570 0.549444 0.899396 O\n0.144570 0.450556 0.899396 O\n0.144570 0.549444 0.100604 O\n0.017277 0.242918 0.604589 O\n0.017277 0.757082 0.395411 O\n0.517277 0.242918 0.395411 O\n0.517277 0.757082 0.604589 O\n0.321809 0.402931 0.436724 O\n0.321809 0.597069 0.563276 O\n0.821809 0.402931 0.563276 O\n0.821809 0.597069 0.436724 O\n0.295847 0.104633 0.446666 O\n0.295847 0.895367 0.553334 O\n0.795847 0.104633 0.553334 O\n0.795847 0.895367 0.446666 O\n0.048894 0.245312 0.896391 O\n0.048894 0.754688 0.103609 O\n0.548894 0.245312 0.103609 O\n0.548894 0.754688 0.896391 O\n0.327970 0.109013 0.034618 O\n0.327970 0.890987 0.965382 O\n0.827970 0.109013 0.965382 O\n0.827970 0.890987 0.034618 O\n0.344959 0.391875 0.039335 O\n0.344959 0.608125 0.960665 O\n0.844959 0.391875 0.960665 O\n0.844959 0.608125 0.039335 O\n0.897181 0.903560 0.243477 O\n0.897181 0.096440 0.756523 O\n0.397181 0.903560 0.756523 O\n0.397181 0.096440 0.243477 O\n0.620161 0.036596 0.107190 O\n0.620161 0.963404 0.892810 O\n0.120161 0.036596 0.892810 O\n0.120161 0.963404 0.107190 O\n0.598631 0.037571 0.392897 O\n0.598631 0.962429 0.607103 O\n0.098631 0.037571 0.607103 O\n0.098631 0.962429 0.392897 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Ca",
"Al",
"S",
"O"
],
"chemical_system": "Al-Ca-O-S",
"density": 2.520691822503156,
"density_atomic": 0.0671617357430126,
"volume": 1608.0584994594358,
"volume_molar": 8.96662466116584,
"formula_full": "Ca16 Al24 S4 O64",
"formula_reduced": "Ca4Al6SO16",
"formula_anonymous": "AB4C6D16",
"energy": -811.14994536,
"energy_per_atom": -7.510647642222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -767.18194536,
"band_gap": 4.4065,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.12e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.945000Z",
"spacegroup": 27
},
{
"id": "mp-1019576",
"created_at": "2022-09-04T14:48:01.028308Z",
"structure_string": "Ca16 Si4 N16\n1.0\n5.992997 0.000000 0.000000\n0.000000 9.203347 0.000000\n0.000000 4.905630 9.882311\nCa Si N\n16 4 16\ndirect\n0.922463 0.351593 0.653980 Ca\n0.422463 0.648407 0.846020 Ca\n0.077537 0.648407 0.346020 Ca\n0.577537 0.351593 0.153980 Ca\n0.919063 0.454295 0.879173 Ca\n0.419063 0.545705 0.620827 Ca\n0.080937 0.545705 0.120827 Ca\n0.580937 0.454295 0.379173 Ca\n0.849107 0.855271 0.768312 Ca\n0.349107 0.144729 0.731688 Ca\n0.150893 0.144729 0.231688 Ca\n0.650893 0.855271 0.268312 Ca\n0.255679 0.919233 0.543264 Ca\n0.755679 0.080767 0.956736 Ca\n0.744321 0.080767 0.456736 Ca\n0.244321 0.919233 0.043264 Ca\n0.853129 0.733211 0.548101 Si\n0.353129 0.266789 0.951899 Si\n0.146871 0.266789 0.451899 Si\n0.646871 0.733211 0.048101 Si\n0.745833 0.594278 0.987986 N\n0.245833 0.405722 0.512014 N\n0.254167 0.405722 0.012014 N\n0.754167 0.594278 0.487986 N\n0.068152 0.662013 0.674351 N\n0.568152 0.337987 0.825649 N\n0.931848 0.337987 0.325649 N\n0.431848 0.662013 0.174351 N\n0.620247 0.800220 0.611212 N\n0.120247 0.199780 0.888788 N\n0.379753 0.199780 0.388788 N\n0.879753 0.800220 0.111212 N\n0.531042 0.899020 0.894713 N\n0.031042 0.100980 0.605287 N\n0.468958 0.100980 0.105287 N\n0.968958 0.899020 0.394713 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ca",
"Si",
"N"
],
"chemical_system": "Ca-N-Si",
"density": 2.9785513697395327,
"density_atomic": 0.06604715674380533,
"volume": 545.0650985574257,
"volume_molar": 9.117940963544697,
"formula_full": "Ca16 Si4 N16",
"formula_reduced": "Ca4SiN4",
"formula_anonymous": "AB4C4",
"energy": -231.22474143,
"energy_per_atom": -6.4229094841666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.44874143,
"band_gap": 1.3849,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.519000Z",
"spacegroup": 14
},
{
"id": "mp-1019578",
"created_at": "2022-09-04T14:45:14.089005Z",
"structure_string": "Ca10 Si4 N12\n1.0\n5.029750 3.137288 0.000000\n-5.029750 3.137288 0.000000\n0.000000 1.913973 11.906324\nCa Si N\n10 4 12\ndirect\n0.731574 0.380852 0.738264 Ca\n0.380852 0.731574 0.738264 Ca\n0.268426 0.619148 0.261736 Ca\n0.619148 0.268426 0.261736 Ca\n0.088753 0.088753 0.793094 Ca\n0.911247 0.911247 0.206906 Ca\n0.813337 0.186663 0.500000 Ca\n0.186663 0.813337 0.500000 Ca\n0.758325 0.241675 0.000000 Ca\n0.241675 0.758325 0.000000 Ca\n0.350963 0.350963 0.575051 Si\n0.649037 0.649037 0.424949 Si\n0.675208 0.675208 0.931597 Si\n0.324792 0.324792 0.068403 Si\n0.095541 0.388676 0.638249 N\n0.388676 0.095541 0.638249 N\n0.904459 0.611324 0.361751 N\n0.611324 0.904459 0.361751 N\n0.945926 0.657363 0.873295 N\n0.657363 0.945926 0.873295 N\n0.054074 0.342637 0.126705 N\n0.342637 0.054074 0.126705 N\n0.390558 0.390558 0.915094 N\n0.609442 0.609442 0.084906 N\n0.355653 0.355653 0.425881 N\n0.644347 0.644347 0.574119 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ca",
"Si",
"N"
],
"chemical_system": "Ca-N-Si",
"density": 3.010348578639828,
"density_atomic": 0.06919343134595486,
"volume": 375.75821135397405,
"volume_molar": 8.703341694228701,
"formula_full": "Ca10 Si4 N12",
"formula_reduced": "Ca5(SiN3)2",
"formula_anonymous": "A2B5C6",
"energy": -175.91234526,
"energy_per_atom": -6.765859433076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.58034526,
"band_gap": 2.4601999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041167,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.472000Z",
"spacegroup": 12
},
{
"id": "mp-1019579",
"created_at": "2022-09-04T14:48:22.100475Z",
"structure_string": "Ca8 Mg24 Si8 N32\n1.0\n-5.746007 5.746007 6.746677\n5.746007 -5.746007 6.746677\n5.746007 5.746007 -6.746677\nCa Mg Si N\n8 24 8 32\ndirect\n0.195072 0.231518 0.492214 Ca\n0.739304 0.702858 0.507786 Ca\n0.981518 0.989304 0.536446 Ca\n0.452858 0.445072 0.463554 Ca\n0.554928 0.018482 0.007786 Ca\n0.010696 0.547142 0.992214 Ca\n0.768482 0.260696 0.963554 Ca\n0.297142 0.804928 0.036446 Ca\n0.167160 0.307061 0.867564 Mg\n0.439496 0.299596 0.132436 Mg\n0.057061 0.689496 0.639901 Mg\n0.049596 0.417160 0.360099 Mg\n0.582840 0.942939 0.632436 Mg\n0.310504 0.950404 0.367564 Mg\n0.692939 0.560504 0.860099 Mg\n0.700404 0.832840 0.139901 Mg\n0.452313 0.274326 0.856003 Mg\n0.418323 0.596310 0.143997 Mg\n0.024326 0.668323 0.322013 Mg\n0.346310 0.702313 0.677987 Mg\n0.297687 0.975674 0.643997 Mg\n0.331677 0.653690 0.356003 Mg\n0.725674 0.581677 0.177987 Mg\n0.403690 0.547687 0.822013 Mg\n0.907209 0.092130 0.126510 Mg\n0.965620 0.780699 0.873490 Mg\n0.842130 0.215620 0.684920 Mg\n0.530699 0.157209 0.315080 Mg\n0.842791 0.157870 0.373490 Mg\n0.784380 0.469301 0.626510 Mg\n0.907870 0.034380 0.815080 Mg\n0.219301 0.092791 0.184920 Mg\n0.000934 0.860133 0.219061 Si\n0.641072 0.781873 0.780939 Si\n0.610133 0.891072 0.359199 Si\n0.531873 0.250934 0.640801 Si\n0.749066 0.389867 0.280939 Si\n0.108928 0.468127 0.719061 Si\n0.139867 0.358928 0.140801 Si\n0.218127 0.999066 0.859199 Si\n0.247017 0.138335 0.807516 N\n0.330819 0.439502 0.192484 N\n0.888335 0.580819 0.391318 N\n0.189502 0.497017 0.608682 N\n0.502983 0.111665 0.692484 N\n0.419181 0.810498 0.307516 N\n0.861665 0.669181 0.108682 N\n0.560498 0.752983 0.891318 N\n0.926781 0.997027 0.267886 N\n0.729140 0.658894 0.732114 N\n0.747027 0.979140 0.570246 N\n0.408894 0.176781 0.429754 N\n0.823219 0.252973 0.232114 N\n0.020860 0.591106 0.767886 N\n0.002973 0.270860 0.929754 N\n0.341106 0.073219 0.070246 N\n0.135485 0.896604 0.413534 N\n0.483070 0.721951 0.586466 N\n0.646604 0.733070 0.261120 N\n0.471951 0.385485 0.738880 N\n0.614515 0.353396 0.086466 N\n0.266930 0.528049 0.913534 N\n0.103396 0.516930 0.238880 N\n0.278049 0.864515 0.761120 N\n0.002605 0.269702 0.623838 N\n0.645865 0.378767 0.376162 N\n0.019702 0.895865 0.767097 N\n0.128767 0.252605 0.232903 N\n0.747395 0.980298 0.876162 N\n0.104135 0.871233 0.123838 N\n0.730298 0.354135 0.732903 N\n0.621233 0.997395 0.267097 N\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Si",
"N"
],
"chemical_system": "Ca-Mg-N-Si",
"density": 2.9386994744926676,
"density_atomic": 0.08080724213688725,
"volume": 891.0092473893886,
"volume_molar": 7.452476536445223,
"formula_full": "Ca8 Mg24 Si8 N32",
"formula_reduced": "CaMg3SiN4",
"formula_anonymous": "ABC3D4",
"energy": -448.55805221,
"energy_per_atom": -6.229972947361111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.00605221,
"band_gap": 2.2649,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.005749,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:06.367000Z",
"spacegroup": 88
},
{
"id": "mp-1019580",
"created_at": "2022-09-04T14:40:21.447934Z",
"structure_string": "Ca4 Mg4 Si8 O24\n1.0\n8.358698 0.000000 0.000000\n0.000000 5.406134 0.000000\n0.000000 0.117159 9.888922\nCa Mg Si O\n4 4 8 24\ndirect\n0.447611 0.397672 0.270351 Ca\n0.947611 0.102328 0.729649 Ca\n0.552389 0.602328 0.729649 Ca\n0.052389 0.897672 0.270351 Ca\n0.333965 0.122763 0.768022 Mg\n0.833965 0.377237 0.231978 Mg\n0.666035 0.877237 0.231978 Mg\n0.166035 0.622763 0.768022 Mg\n0.329592 0.966139 0.503176 Si\n0.829592 0.533861 0.496824 Si\n0.670408 0.033861 0.496824 Si\n0.170408 0.466139 0.503176 Si\n0.653206 0.228898 0.962453 Si\n0.153206 0.271102 0.037547 Si\n0.346794 0.771102 0.037547 Si\n0.846794 0.728898 0.962453 Si\n0.493290 0.284238 0.879793 O\n0.993290 0.215762 0.120207 O\n0.506710 0.715762 0.120207 O\n0.006710 0.784238 0.879793 O\n0.229442 0.205987 0.417176 O\n0.729442 0.294013 0.582824 O\n0.770558 0.794013 0.582824 O\n0.270558 0.705987 0.417176 O\n0.009442 0.473493 0.613543 O\n0.509442 0.026507 0.386457 O\n0.990558 0.526507 0.386457 O\n0.490558 0.973493 0.613543 O\n0.308028 0.442834 0.632580 O\n0.808028 0.057166 0.367420 O\n0.691972 0.557166 0.367420 O\n0.191972 0.942834 0.632580 O\n0.147348 0.283619 0.873919 O\n0.647348 0.216381 0.126081 O\n0.852652 0.716381 0.126081 O\n0.352652 0.783619 0.873919 O\n0.770744 0.462092 0.903665 O\n0.270744 0.037908 0.096335 O\n0.229256 0.537908 0.096335 O\n0.729256 0.962092 0.903665 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Si",
"O"
],
"chemical_system": "Ca-Mg-O-Si",
"density": 3.218797735057033,
"density_atomic": 0.089512894204681,
"volume": 446.8629950511446,
"volume_molar": 6.727679641582941,
"formula_full": "Ca4 Mg4 Si8 O24",
"formula_reduced": "CaMg(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -307.16578436,
"energy_per_atom": -7.679144609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.67778436,
"band_gap": 4.823599999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019285,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.258000Z",
"spacegroup": 14
},
{
"id": "mp-1019581",
"created_at": "2022-09-04T14:39:33.344186Z",
"structure_string": "Ca4 S12 O40\n1.0\n9.209994 0.000000 0.000000\n0.000000 8.617530 0.000000\n0.000000 8.352521 10.253194\nCa S O\n4 12 40\ndirect\n0.225518 0.225913 0.476552 Ca\n0.274482 0.225913 0.976552 Ca\n0.774482 0.774087 0.523448 Ca\n0.725518 0.774087 0.023448 Ca\n0.833260 0.350768 0.499157 S\n0.666740 0.350768 0.999157 S\n0.166740 0.649232 0.500843 S\n0.333260 0.649232 0.000843 S\n0.923375 0.944202 0.712456 S\n0.576625 0.944202 0.212456 S\n0.076625 0.055798 0.287544 S\n0.423375 0.055798 0.787544 S\n0.613647 0.295004 0.361159 S\n0.886353 0.295004 0.861159 S\n0.386353 0.704996 0.638841 S\n0.113647 0.704996 0.138841 S\n0.073902 0.997551 0.672322 O\n0.426098 0.997551 0.172322 O\n0.926098 0.002449 0.327678 O\n0.573902 0.002449 0.827678 O\n0.934615 0.320479 0.430411 O\n0.565385 0.320479 0.930411 O\n0.065385 0.679521 0.569589 O\n0.434615 0.679521 0.069589 O\n0.838475 0.530345 0.484565 O\n0.661525 0.530345 0.984565 O\n0.161525 0.469655 0.515435 O\n0.338475 0.469655 0.015435 O\n0.894212 0.839437 0.848531 O\n0.605788 0.839437 0.348531 O\n0.105788 0.160563 0.151469 O\n0.394212 0.160563 0.651469 O\n0.671531 0.332297 0.469909 O\n0.828469 0.332297 0.969909 O\n0.328469 0.667703 0.530091 O\n0.171531 0.667703 0.030091 O\n0.844384 0.173333 0.650667 O\n0.655616 0.173333 0.150667 O\n0.155616 0.826667 0.349333 O\n0.344384 0.826667 0.849333 O\n0.843680 0.876680 0.652111 O\n0.656320 0.876680 0.152111 O\n0.156320 0.123320 0.347889 O\n0.343680 0.123320 0.847889 O\n0.460316 0.323853 0.367250 O\n0.039684 0.323853 0.867250 O\n0.539684 0.676147 0.632750 O\n0.960316 0.676147 0.132750 O\n0.685796 0.450863 0.240474 O\n0.814204 0.450863 0.740474 O\n0.314204 0.549137 0.759526 O\n0.185796 0.549137 0.259526 O\n0.658696 0.093359 0.421534 O\n0.841304 0.093359 0.921534 O\n0.341304 0.906641 0.578466 O\n0.158696 0.906641 0.078466 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ca",
"S",
"O"
],
"chemical_system": "Ca-O-S",
"density": 2.418193462179112,
"density_atomic": 0.06881556834497825,
"volume": 813.769345321211,
"volume_molar": 8.751131328031034,
"formula_full": "Ca4 S12 O40",
"formula_reduced": "CaS3O10",
"formula_anonymous": "AB3C10",
"energy": -372.45963343,
"energy_per_atom": -6.651064882678571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.97963343,
"band_gap": 4.7835,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005666,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.202000Z",
"spacegroup": 14
},
{
"id": "mp-1019583",
"created_at": "2022-09-04T14:46:40.480923Z",
"structure_string": "Ca4 Al8 Si4 O24\n1.0\n8.759446 0.000000 0.000000\n0.000000 5.329814 0.000000\n0.000000 2.798715 9.376809\nCa Al Si O\n4 8 4 24\ndirect\n0.937807 0.747754 0.767733 Ca\n0.437807 0.752246 0.232267 Ca\n0.562193 0.247754 0.767733 Ca\n0.062193 0.252246 0.232267 Ca\n0.152847 0.794433 0.037798 Al\n0.652847 0.705567 0.962202 Al\n0.847153 0.205567 0.962202 Al\n0.347153 0.294433 0.037798 Al\n0.341251 0.760092 0.756581 Al\n0.841251 0.739908 0.243419 Al\n0.158749 0.260092 0.756581 Al\n0.658749 0.239908 0.243419 Al\n0.653720 0.779056 0.536357 Si\n0.153720 0.720944 0.463643 Si\n0.346280 0.220944 0.463643 Si\n0.846280 0.279056 0.536357 Si\n0.169836 0.891850 0.846335 O\n0.977676 0.676544 0.117376 O\n0.226258 0.026547 0.114047 O\n0.665575 0.866778 0.361582 O\n0.490785 0.704832 0.614707 O\n0.741527 0.004909 0.595557 O\n0.165575 0.633222 0.638418 O\n0.990785 0.795168 0.385293 O\n0.241527 0.495091 0.404443 O\n0.669836 0.608150 0.153665 O\n0.477676 0.823456 0.882624 O\n0.726258 0.473453 0.885953 O\n0.334425 0.133222 0.638418 O\n0.509215 0.295168 0.385293 O\n0.258473 0.995091 0.404443 O\n0.830164 0.108150 0.153665 O\n0.022324 0.323456 0.882624 O\n0.773742 0.973453 0.885953 O\n0.330164 0.391850 0.846335 O\n0.522324 0.176544 0.117376 O\n0.273742 0.526547 0.114047 O\n0.834425 0.366778 0.361582 O\n0.009215 0.204832 0.614707 O\n0.758473 0.504909 0.595557 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.309533206045396,
"density_atomic": 0.09137265170057016,
"volume": 437.7677483967602,
"volume_molar": 6.590747502583886,
"formula_full": "Ca4 Al8 Si4 O24",
"formula_reduced": "CaAl2SiO6",
"formula_anonymous": "ABC2D6",
"energy": -314.27119824,
"energy_per_atom": -7.856779956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.78319824,
"band_gap": 4.1027000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.420000Z",
"spacegroup": 14
},
{
"id": "mp-1019584",
"created_at": "2022-09-04T14:42:43.302681Z",
"structure_string": "Ca4 Al8 Si4 O24\n1.0\n8.751328 0.000000 0.000000\n0.000000 5.334350 0.000000\n0.000000 2.570729 9.349926\nCa Al Si O\n4 8 4 24\ndirect\n0.936746 0.000000 0.750000 Ca\n0.442016 0.500000 0.250000 Ca\n0.557984 0.500000 0.750000 Ca\n0.063254 0.000000 0.250000 Ca\n0.653721 0.823941 0.966305 Al\n0.653721 0.176059 0.533695 Al\n0.346279 0.176059 0.033695 Al\n0.346279 0.823941 0.466305 Al\n0.347186 0.000000 0.750000 Al\n0.839179 0.500000 0.250000 Al\n0.160821 0.500000 0.750000 Al\n0.652814 0.000000 0.250000 Al\n0.152115 0.326309 0.457837 Si\n0.152115 0.673691 0.042163 Si\n0.847885 0.673691 0.542163 Si\n0.847885 0.326309 0.957837 Si\n0.157638 0.237405 0.635794 O\n0.987326 0.305736 0.382179 O\n0.224774 0.617808 0.395795 O\n0.677058 0.732383 0.154059 O\n0.480286 0.804139 0.883126 O\n0.736856 0.132492 0.894410 O\n0.157638 0.762595 0.864206 O\n0.987326 0.694264 0.117821 O\n0.224774 0.382192 0.104205 O\n0.677058 0.267617 0.345941 O\n0.480286 0.195861 0.616874 O\n0.736856 0.867508 0.605590 O\n0.322942 0.267617 0.845941 O\n0.519714 0.195861 0.116874 O\n0.263144 0.867508 0.105590 O\n0.842362 0.762595 0.364206 O\n0.012674 0.694264 0.617821 O\n0.775226 0.382192 0.604205 O\n0.322942 0.732383 0.654059 O\n0.519714 0.804139 0.383126 O\n0.263144 0.132492 0.394410 O\n0.842362 0.237405 0.135794 O\n0.012674 0.305736 0.882179 O\n0.775226 0.617808 0.895795 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.319302729055449,
"density_atomic": 0.09164237772164398,
"volume": 436.4792904162378,
"volume_molar": 6.571349314278758,
"formula_full": "Ca4 Al8 Si4 O24",
"formula_reduced": "CaAl2SiO6",
"formula_anonymous": "ABC2D6",
"energy": -315.5695321,
"energy_per_atom": -7.8892383025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.0815321,
"band_gap": 5.046999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008331,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.533000Z",
"spacegroup": 13
},
{
"id": "mp-1019586",
"created_at": "2022-09-04T14:46:15.525936Z",
"structure_string": "Ca2 Al4 Si2 O12\n1.0\n4.360734 4.860545 0.000000\n-4.360734 4.860545 0.000000\n0.000000 1.478667 5.128195\nCa Al Si O\n2 4 2 12\ndirect\n0.688723 0.311277 0.000000 Ca\n0.310880 0.689120 0.500000 Ca\n0.616107 0.813944 0.961428 Al\n0.186056 0.383893 0.038572 Al\n0.090720 0.909280 0.000000 Al\n0.908906 0.091094 0.500000 Al\n0.386144 0.194884 0.533893 Si\n0.805116 0.613856 0.466107 Si\n0.822003 0.986874 0.862444 O\n0.357860 0.898353 0.071364 O\n0.629549 0.657560 0.723570 O\n0.013126 0.177997 0.137556 O\n0.101647 0.642140 0.928636 O\n0.342440 0.370451 0.276430 O\n0.195368 0.030929 0.618457 O\n0.625356 0.097948 0.446195 O\n0.377820 0.328943 0.763628 O\n0.969071 0.804632 0.381543 O\n0.902052 0.374644 0.553805 O\n0.671057 0.622180 0.236372 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.3322794826215025,
"density_atomic": 0.09200065192829922,
"volume": 217.38976388544526,
"volume_molar": 6.5457587895065785,
"formula_full": "Ca2 Al4 Si2 O12",
"formula_reduced": "CaAl2SiO6",
"formula_anonymous": "ABC2D6",
"energy": -157.7841086,
"energy_per_atom": -7.88920543,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.5401086,
"band_gap": 4.536299999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.794000Z",
"spacegroup": 5
},
{
"id": "mp-1019587",
"created_at": "2022-09-04T14:48:19.885378Z",
"structure_string": "Ca2 Al4 Si2 O12\n1.0\n4.359368 4.875792 0.000000\n-4.359368 4.875792 0.000000\n0.000000 1.470326 5.117693\nCa Al Si O\n2 4 2 12\ndirect\n0.696529 0.323385 0.240861 Ca\n0.323385 0.696529 0.740861 Ca\n0.612923 0.809425 0.208479 Al\n0.809425 0.612923 0.708479 Al\n0.089482 0.908824 0.261270 Al\n0.908824 0.089482 0.761270 Al\n0.189364 0.381171 0.283682 Si\n0.381171 0.189364 0.783682 Si\n0.828096 0.974976 0.122904 O\n0.357902 0.910582 0.320064 O\n0.610232 0.660628 0.972379 O\n0.020929 0.200168 0.374956 O\n0.110382 0.624244 0.202455 O\n0.333981 0.356778 0.512950 O\n0.200168 0.020929 0.874956 O\n0.624244 0.110382 0.702455 O\n0.356778 0.333981 0.012950 O\n0.974976 0.828096 0.622904 O\n0.910582 0.357902 0.820064 O\n0.660628 0.610232 0.472379 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.329718982567048,
"density_atomic": 0.09192995927616701,
"volume": 217.55693309857728,
"volume_molar": 6.550792372167677,
"formula_full": "Ca2 Al4 Si2 O12",
"formula_reduced": "CaAl2SiO6",
"formula_anonymous": "ABC2D6",
"energy": -157.10228977,
"energy_per_atom": -7.8551144885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.85828977,
"band_gap": 4.596000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:33.730000Z",
"spacegroup": 9
},
{
"id": "mp-1019589",
"created_at": "2022-09-04T14:41:09.053914Z",
"structure_string": "Ce3 Zr5 O16\n1.0\n5.275688 -5.323877 0.000000\n5.275688 5.323877 0.000000\n0.000000 0.000000 5.359081\nCe Zr O\n3 5 16\ndirect\n0.256892 0.743108 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.743108 0.256892 0.000000 Ce\n0.500000 0.000000 0.500084 Zr\n0.247179 0.247179 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.752821 0.752821 0.000000 Zr\n0.000000 0.500000 0.499916 Zr\n0.481319 0.759717 0.307993 O\n0.244277 0.019408 0.222039 O\n0.270271 0.989029 0.723516 O\n0.521418 0.724413 0.790207 O\n0.518681 0.240283 0.307993 O\n0.275587 0.478582 0.209793 O\n0.240283 0.518681 0.692007 O\n0.478582 0.275587 0.790207 O\n0.010971 0.729729 0.276484 O\n0.755723 0.980592 0.222039 O\n0.729729 0.010971 0.723516 O\n0.980592 0.755723 0.777961 O\n0.989029 0.270271 0.276484 O\n0.724413 0.521418 0.209793 O\n0.759717 0.481319 0.692007 O\n0.019408 0.244277 0.777961 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ce",
"Zr",
"O"
],
"chemical_system": "Ce-O-Zr",
"density": 6.246603224369483,
"density_atomic": 0.07972303209094023,
"volume": 301.04223798993434,
"volume_molar": 7.55382804950335,
"formula_full": "Ce3 Zr5 O16",
"formula_reduced": "Ce3Zr5O16",
"formula_anonymous": "A3B5C16",
"energy": -231.17005577,
"energy_per_atom": -9.632085657083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.17805577,
"band_gap": 1.7159999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.53e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.330000Z",
"spacegroup": 21
}
]
}