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=12138",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12136",
"results": [
{
"id": "mp-679969",
"created_at": "2022-09-04T14:46:54.540738Z",
"structure_string": "P16 C16 N32 Cl48\n1.0\n9.939512 0.000000 0.000000\n0.000000 15.720109 0.000000\n0.000000 7.039049 17.010640\nP C N Cl\n16 16 32 48\ndirect\n0.131229 0.594667 0.339893 P\n0.438653 0.266462 0.596461 P\n0.368771 0.094667 0.339893 P\n0.613000 0.594223 0.839296 P\n0.323123 0.223301 0.900878 P\n0.676877 0.776699 0.099122 P\n0.938653 0.233538 0.403539 P\n0.113000 0.905777 0.160704 P\n0.387000 0.405777 0.160704 P\n0.176877 0.723301 0.900878 P\n0.061347 0.766462 0.596461 P\n0.631229 0.905333 0.660107 P\n0.823123 0.276699 0.099122 P\n0.561347 0.733538 0.403539 P\n0.887000 0.094223 0.839296 P\n0.868771 0.405333 0.660107 P\n0.393422 0.660595 0.872552 C\n0.050065 0.919826 0.603469 C\n0.299578 0.071948 0.890439 C\n0.106578 0.160595 0.872552 C\n0.550065 0.580174 0.396531 C\n0.893422 0.839405 0.127448 C\n0.799578 0.428052 0.109561 C\n0.352279 0.663806 0.373601 C\n0.606578 0.339405 0.127448 C\n0.147721 0.163806 0.373601 C\n0.647721 0.336194 0.626399 C\n0.852279 0.836194 0.626399 C\n0.700422 0.928052 0.109561 C\n0.449935 0.419826 0.603469 C\n0.200422 0.571948 0.890439 C\n0.949935 0.080174 0.396531 C\n0.902983 0.762629 0.614515 N\n0.836658 0.768567 0.113965 N\n0.217900 0.668124 0.356704 N\n0.920900 0.913423 0.622258 N\n0.282100 0.168124 0.356704 N\n0.782100 0.331876 0.643296 N\n0.634182 0.638493 0.410096 N\n0.112065 0.626493 0.905904 N\n0.079100 0.086577 0.377742 N\n0.365818 0.361507 0.589904 N\n0.612065 0.873507 0.094096 N\n0.597017 0.262629 0.614515 N\n0.330619 0.583199 0.872684 N\n0.387935 0.126493 0.905904 N\n0.163342 0.231433 0.886035 N\n0.970965 0.167431 0.858886 N\n0.134182 0.861507 0.589904 N\n0.169381 0.083199 0.872684 N\n0.887935 0.373507 0.094096 N\n0.029035 0.832569 0.141114 N\n0.402983 0.737371 0.385485 N\n0.579100 0.413423 0.622258 N\n0.865818 0.138493 0.410096 N\n0.830619 0.916801 0.127316 N\n0.717900 0.831876 0.643296 N\n0.097017 0.237371 0.385485 N\n0.529035 0.667431 0.858886 N\n0.420900 0.586577 0.377742 N\n0.470965 0.332569 0.141114 N\n0.663342 0.268567 0.113965 N\n0.669381 0.416801 0.127316 N\n0.336658 0.731433 0.886035 N\n0.079340 0.911876 0.266104 Cl\n0.938948 0.629048 0.341118 Cl\n0.805639 0.627987 0.838247 Cl\n0.363635 0.962955 0.415985 Cl\n0.654133 0.910240 0.766933 Cl\n0.112040 0.038667 0.084800 Cl\n0.920660 0.088124 0.733896 Cl\n0.887960 0.961333 0.915200 Cl\n0.398234 0.242956 0.499017 Cl\n0.080040 0.828326 0.817137 Cl\n0.561052 0.129048 0.341118 Cl\n0.363076 0.967013 0.893770 Cl\n0.154133 0.589760 0.233067 Cl\n0.156813 0.658461 0.677965 Cl\n0.863076 0.532987 0.106230 Cl\n0.136924 0.467013 0.893770 Cl\n0.636924 0.032987 0.106230 Cl\n0.061052 0.370952 0.658882 Cl\n0.872844 0.254122 0.002615 Cl\n0.127156 0.745878 0.997385 Cl\n0.420660 0.411876 0.266104 Cl\n0.877099 0.975366 0.404573 Cl\n0.101766 0.742956 0.499017 Cl\n0.843187 0.341539 0.322035 Cl\n0.305639 0.872013 0.161753 Cl\n0.622901 0.475366 0.404573 Cl\n0.579340 0.588124 0.733896 Cl\n0.627156 0.754122 0.002615 Cl\n0.377099 0.524634 0.595427 Cl\n0.919960 0.171674 0.182863 Cl\n0.694361 0.127987 0.838247 Cl\n0.845867 0.410240 0.766933 Cl\n0.636365 0.037045 0.584015 Cl\n0.580040 0.671674 0.182863 Cl\n0.863635 0.537045 0.584015 Cl\n0.122901 0.024634 0.595427 Cl\n0.898234 0.257044 0.500983 Cl\n0.372844 0.245878 0.997385 Cl\n0.194361 0.372013 0.161753 Cl\n0.343187 0.158461 0.677965 Cl\n0.612040 0.461333 0.915200 Cl\n0.656813 0.841539 0.322035 Cl\n0.419960 0.328326 0.817137 Cl\n0.136365 0.462955 0.415985 Cl\n0.345867 0.089760 0.233067 Cl\n0.601766 0.757044 0.500983 Cl\n0.387960 0.538667 0.084800 Cl\n0.438948 0.870952 0.658882 Cl\n",
"nsites": 112,
"nelements": 4,
"elements": [
"P",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-P",
"density": 1.7728655756994223,
"density_atomic": 0.04213827505798414,
"volume": 2657.9161070519144,
"volume_molar": 14.291379397265944,
"formula_full": "P16 C16 N32 Cl48",
"formula_reduced": "PCN2Cl3",
"formula_anonymous": "ABC2D3",
"energy": -661.94003483,
"energy_per_atom": -5.9101788824107135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -620.91603483,
"band_gap": 3.6218,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1398884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.851000Z",
"spacegroup": 14
},
{
"id": "mp-1035031",
"created_at": "2022-09-04T14:46:59.058277Z",
"structure_string": "Mg14 Cr1 Co1 O16\n1.0\n8.521474 0.000000 0.000000\n0.000000 8.546698 0.000000\n0.000000 0.000000 4.269844\nMg Cr Co O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.244720 0.500000 Mg\n0.000000 0.755280 0.500000 Mg\n0.500000 0.248795 0.500000 Mg\n0.500000 0.751205 0.500000 Mg\n0.247867 0.000000 0.500000 Mg\n0.250625 0.500000 0.500000 Mg\n0.752133 0.000000 0.500000 Mg\n0.749375 0.500000 0.500000 Mg\n0.248936 0.245919 0.000000 Mg\n0.248936 0.754081 0.000000 Mg\n0.751064 0.245919 0.000000 Mg\n0.751064 0.754081 0.000000 Mg\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Co\n0.258033 0.000000 0.000000 O\n0.246951 0.500000 0.000000 O\n0.741967 0.000000 0.000000 O\n0.753049 0.500000 0.000000 O\n0.249052 0.250627 0.500000 O\n0.249052 0.749373 0.500000 O\n0.750948 0.250627 0.500000 O\n0.750948 0.749373 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.261627 0.000000 O\n0.000000 0.738373 0.000000 O\n0.500000 0.252918 0.000000 O\n0.500000 0.747082 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Mg-O",
"density": 3.7762429829958726,
"density_atomic": 0.10290225417573602,
"volume": 310.9747231129703,
"volume_molar": 5.85229236058854,
"formula_full": "Mg14 Cr1 Co1 O16",
"formula_reduced": "Mg14CrCoO16",
"formula_anonymous": "ABC14D16",
"energy": -209.49887103,
"energy_per_atom": -6.5468397196875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.86987103,
"band_gap": 2.3915999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.7799205,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.362000Z",
"spacegroup": 47
},
{
"id": "mp-1196081",
"created_at": "2022-09-04T14:46:54.508547Z",
"structure_string": "Li4 B4 H16 C8 O24 F8\n1.0\n13.079428 0.000000 0.000000\n0.000000 5.685575 0.000000\n0.000000 2.603107 9.272372\nLi B H C O F\n4 4 16 8 24 8\ndirect\n0.748605 0.451956 0.297648 Li\n0.248605 0.048044 0.702352 Li\n0.251395 0.548044 0.702352 Li\n0.751395 0.951956 0.297648 Li\n0.618255 0.517593 0.823632 B\n0.118255 0.982407 0.176368 B\n0.381745 0.482407 0.176368 B\n0.881745 0.017593 0.823632 B\n0.601316 0.758916 0.163178 H\n0.101316 0.741084 0.836822 H\n0.398684 0.241084 0.836822 H\n0.898684 0.258916 0.163178 H\n0.698121 0.817317 0.062247 H\n0.198121 0.682683 0.937753 H\n0.301879 0.182683 0.937753 H\n0.801879 0.317317 0.062247 H\n0.901217 0.677406 0.396935 H\n0.401217 0.822594 0.603065 H\n0.098783 0.322594 0.603065 H\n0.598783 0.177406 0.396935 H\n0.921155 0.718866 0.231176 H\n0.421155 0.781134 0.768824 H\n0.078845 0.281134 0.768824 H\n0.578845 0.218866 0.231176 H\n0.658798 0.545013 0.585600 C\n0.158798 0.954987 0.414400 C\n0.341202 0.454987 0.414400 C\n0.841202 0.045013 0.585600 C\n0.580496 0.336912 0.639891 C\n0.080496 0.163088 0.360109 C\n0.419504 0.663088 0.360109 C\n0.919504 0.836912 0.639891 C\n0.678887 0.644926 0.690986 O\n0.178887 0.855074 0.309014 O\n0.321113 0.355074 0.309014 O\n0.821113 0.144926 0.690986 O\n0.554153 0.332803 0.773614 O\n0.054153 0.167197 0.226386 O\n0.445847 0.667197 0.226386 O\n0.945847 0.832803 0.773614 O\n0.693728 0.608792 0.463355 O\n0.193728 0.891208 0.536645 O\n0.306272 0.391208 0.536645 O\n0.806272 0.108792 0.463355 O\n0.546868 0.203632 0.570014 O\n0.046868 0.296368 0.429986 O\n0.453132 0.796368 0.429986 O\n0.953132 0.703632 0.570014 O\n0.675970 0.768840 0.162879 O\n0.175970 0.731160 0.837121 O\n0.324030 0.231160 0.837121 O\n0.824030 0.268840 0.162879 O\n0.866815 0.695132 0.303300 O\n0.366815 0.804868 0.696700 O\n0.133185 0.304868 0.696700 O\n0.633185 0.195132 0.303300 O\n0.683687 0.397735 0.934270 F\n0.183687 0.102265 0.065730 F\n0.316313 0.602265 0.065730 F\n0.816313 0.897735 0.934270 F\n0.555127 0.683453 0.865745 F\n0.055127 0.816547 0.134255 F\n0.444873 0.316547 0.134255 F\n0.944873 0.183453 0.865745 F\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Li",
"B",
"H",
"C",
"O",
"F"
],
"chemical_system": "B-C-F-H-Li-O",
"density": 1.7319718902717345,
"density_atomic": 0.09281666994441932,
"volume": 689.5313098210119,
"volume_molar": 6.488210322139538,
"formula_full": "Li4 B4 H16 C8 O24 F8",
"formula_reduced": "LiBH4C2(O3F)2",
"formula_anonymous": "ABC2D2E4F6",
"energy": -417.27514862,
"energy_per_atom": -6.5199241971875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.09114862,
"band_gap": 3.4009,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.814000Z",
"spacegroup": 14
},
{
"id": "mp-561236",
"created_at": "2022-09-04T14:46:55.434862Z",
"structure_string": "Pb26 Cl12 O20\n1.0\n3.543373 8.181950 0.000000\n-3.543373 8.181950 0.000000\n0.000000 3.271985 23.568971\nPb Cl O\n26 12 20\ndirect\n0.674450 0.116954 0.790680 Pb\n0.618026 0.733381 0.846762 Pb\n0.006292 0.159701 0.866586 Pb\n0.840299 0.993708 0.633414 Pb\n0.949963 0.777909 0.916789 Pb\n0.116954 0.674450 0.290680 Pb\n0.292243 0.802927 0.988563 Pb\n0.166083 0.366411 0.437371 Pb\n0.993708 0.840299 0.133414 Pb\n0.236423 0.763577 0.750000 Pb\n0.802927 0.292243 0.488563 Pb\n0.777909 0.949963 0.416789 Pb\n0.833917 0.633589 0.562629 Pb\n0.366411 0.166083 0.937371 Pb\n0.159701 0.006292 0.366586 Pb\n0.633589 0.833917 0.062629 Pb\n0.325550 0.883046 0.209320 Pb\n0.883046 0.325550 0.709320 Pb\n0.197073 0.707757 0.511437 Pb\n0.733381 0.618026 0.346762 Pb\n0.707757 0.197073 0.011437 Pb\n0.222091 0.050037 0.583211 Pb\n0.050037 0.222091 0.083211 Pb\n0.266619 0.381974 0.653238 Pb\n0.381974 0.266619 0.153238 Pb\n0.763577 0.236423 0.250000 Pb\n0.494250 0.180985 0.543684 Cl\n0.009327 0.350085 0.252598 Cl\n0.429135 0.505554 0.364602 Cl\n0.494446 0.570865 0.135398 Cl\n0.350085 0.009327 0.752598 Cl\n0.570865 0.494446 0.635398 Cl\n0.505750 0.819015 0.456316 Cl\n0.649915 0.990673 0.247402 Cl\n0.505554 0.429135 0.864602 Cl\n0.990673 0.649915 0.747402 Cl\n0.180985 0.494250 0.043684 Cl\n0.819015 0.505750 0.956316 Cl\n0.985289 0.967651 0.817069 O\n0.982235 0.673836 0.481726 O\n0.002157 0.018013 0.558072 O\n0.950254 0.330530 0.401534 O\n0.967651 0.985289 0.317069 O\n0.997843 0.981987 0.441928 O\n0.032349 0.014711 0.682931 O\n0.326164 0.017765 0.018274 O\n0.330530 0.950254 0.901534 O\n0.018013 0.002157 0.058072 O\n0.660767 0.947666 0.863597 O\n0.947666 0.660767 0.363597 O\n0.673836 0.982235 0.981726 O\n0.052334 0.339233 0.636403 O\n0.981987 0.997843 0.941928 O\n0.669469 0.049746 0.098466 O\n0.014711 0.032349 0.182931 O\n0.049746 0.669469 0.598466 O\n0.339233 0.052334 0.136403 O\n0.017765 0.326164 0.518274 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pb",
"density": 7.451627302484525,
"density_atomic": 0.04244081186590703,
"volume": 1366.6091068958028,
"volume_molar": 14.189504147628297,
"formula_full": "Pb26 Cl12 O20",
"formula_reduced": "Pb13(Cl3O5)2",
"formula_anonymous": "A6B10C13",
"energy": -307.28344152,
"energy_per_atom": -5.297990371034483,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.17544152,
"band_gap": 1.8938,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018345,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.168000Z",
"spacegroup": 15
},
{
"id": "mp-1031311",
"created_at": "2022-09-04T14:46:58.814246Z",
"structure_string": "Mg6 Ti1 C1 O8\n1.0\n8.580093 0.000000 0.000000\n0.000000 4.254432 0.000000\n0.000000 0.000000 4.254432\nMg Ti C O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247812 0.000000 0.500000 Mg\n0.752188 0.000000 0.500000 Mg\n0.247812 0.500000 0.000000 Mg\n0.752188 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 C\n0.248918 0.000000 0.000000 O\n0.751082 0.000000 0.000000 O\n0.256581 0.500000 0.500000 O\n0.743419 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"C",
"O"
],
"chemical_system": "C-Mg-O-Ti",
"density": 3.5680744692265542,
"density_atomic": 0.10302551978191475,
"volume": 155.30132761153672,
"volume_molar": 5.84529034432218,
"formula_full": "Mg6 Ti1 C1 O8",
"formula_reduced": "Mg6TiCO8",
"formula_anonymous": "ABC6D8",
"energy": -104.15850324,
"energy_per_atom": -6.5099064525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.66250324,
"band_gap": 0.8130000000000006,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.957000Z",
"spacegroup": 123
},
{
"id": "mp-761183",
"created_at": "2022-09-04T14:46:59.061261Z",
"structure_string": "Li4 Mn4 F16\n1.0\n4.627024 0.000000 0.000000\n0.000000 5.110811 0.000000\n0.000000 0.000000 11.359296\nLi Mn F\n4 4 16\ndirect\n0.000000 0.250000 0.058238 Li\n0.000000 0.750000 0.941762 Li\n0.500000 0.250000 0.558238 Li\n0.500000 0.750000 0.441762 Li\n0.000000 0.250000 0.322250 Mn\n0.000000 0.750000 0.677750 Mn\n0.500000 0.250000 0.822250 Mn\n0.500000 0.750000 0.177750 Mn\n0.219312 0.405986 0.197323 F\n0.219312 0.905986 0.802677 F\n0.256789 0.901531 0.064687 F\n0.256789 0.401531 0.935313 F\n0.243211 0.901531 0.564687 F\n0.243211 0.401531 0.435313 F\n0.280688 0.905986 0.302677 F\n0.280688 0.405986 0.697323 F\n0.719312 0.094014 0.697323 F\n0.719312 0.594014 0.302677 F\n0.756789 0.098469 0.435313 F\n0.756789 0.598469 0.564687 F\n0.743211 0.598469 0.064687 F\n0.743211 0.098469 0.935313 F\n0.780688 0.094014 0.197323 F\n0.780688 0.594014 0.802677 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.409135372963412,
"density_atomic": 0.08934458834944832,
"volume": 268.6228728944409,
"volume_molar": 6.740353133024632,
"formula_full": "Li4 Mn4 F16",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
"energy": -145.04129579,
"energy_per_atom": -6.043387324583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.97729579,
"band_gap": 1.5767,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.689000Z",
"spacegroup": 60
},
{
"id": "mp-1176709",
"created_at": "2022-09-04T14:46:59.065686Z",
"structure_string": "Li4 Fe4 F12\n1.0\n6.132567 0.000000 0.000000\n0.000000 6.132567 0.000000\n0.000000 0.000000 6.132567\nLi Fe F\n4 4 12\ndirect\n0.878304 0.878304 0.878304 Li\n0.121696 0.378304 0.621696 Li\n0.621696 0.121696 0.378304 Li\n0.378304 0.621696 0.121696 Li\n0.161587 0.161587 0.161587 Fe\n0.338413 0.838413 0.661587 Fe\n0.661587 0.338413 0.838413 Fe\n0.838413 0.661587 0.338413 Fe\n0.013344 0.734913 0.620154 F\n0.265087 0.120154 0.486656 F\n0.120154 0.486656 0.265087 F\n0.379846 0.513344 0.765087 F\n0.234913 0.879846 0.986656 F\n0.486656 0.265087 0.120154 F\n0.513344 0.765087 0.379846 F\n0.765087 0.379846 0.513344 F\n0.620154 0.013344 0.734913 F\n0.879846 0.986656 0.234913 F\n0.734913 0.620154 0.013344 F\n0.986656 0.234913 0.879846 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.4496169901139515,
"density_atomic": 0.08671676951295715,
"volume": 230.63589790451795,
"volume_molar": 6.94460920744998,
"formula_full": "Li4 Fe4 F12",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -119.76482403999998,
"energy_per_atom": -5.988241201999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.19682404,
"band_gap": 3.6062,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9994917,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.275000Z",
"spacegroup": 198
},
{
"id": "mp-558016",
"created_at": "2022-09-04T14:46:53.928609Z",
"structure_string": "Ca2 Mg2 As2 O8 F2\n1.0\n4.527341 3.399745 0.000000\n-4.527341 3.399745 0.000000\n0.000000 2.875139 6.608383\nCa Mg As O F\n2 2 2 8 2\ndirect\n0.835392 0.170243 0.242432 Ca\n0.170243 0.835392 0.742432 Ca\n0.502979 0.504651 0.000472 Mg\n0.504651 0.502979 0.500472 Mg\n0.823836 0.181887 0.749379 As\n0.181887 0.823836 0.249379 As\n0.243786 0.122053 0.078115 O\n0.602920 0.174550 0.620270 O\n0.830842 0.402798 0.879188 O\n0.764648 0.885930 0.922801 O\n0.174550 0.602920 0.120270 O\n0.402798 0.830842 0.379188 O\n0.122053 0.243786 0.578115 O\n0.885930 0.764648 0.422801 O\n0.422920 0.587566 0.749544 F\n0.587566 0.422920 0.249544 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"As",
"O",
"F"
],
"chemical_system": "As-Ca-F-Mg-O",
"density": 3.62915053374047,
"density_atomic": 0.07865117789645998,
"volume": 203.42988405161756,
"volume_molar": 7.65677122843325,
"formula_full": "Ca2 Mg2 As2 O8 F2",
"formula_reduced": "CaMgAsO4F",
"formula_anonymous": "ABCDE4",
"energy": -106.18445805,
"energy_per_atom": -6.636528628125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.76445805,
"band_gap": 3.9404,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000417,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.623000Z",
"spacegroup": 9
},
{
"id": "mp-1202699",
"created_at": "2022-09-04T14:46:58.822692Z",
"structure_string": "Na8 Ti4 Si8 O32\n1.0\n4.385194 14.566866 0.000000\n-4.385194 14.566866 0.000000\n0.000000 0.254488 5.300582\nNa Ti Si O\n8 4 8 32\ndirect\n0.961011 0.359970 0.605967 Na\n0.359970 0.961011 0.105967 Na\n0.038989 0.640030 0.394033 Na\n0.640030 0.038989 0.894033 Na\n0.667472 0.332528 0.250000 Na\n0.332528 0.667472 0.750000 Na\n0.928306 0.071694 0.750000 Na\n0.071694 0.928306 0.250000 Na\n0.760722 0.570940 0.127653 Ti\n0.570940 0.760722 0.627653 Ti\n0.239278 0.429060 0.872347 Ti\n0.429060 0.239278 0.372347 Ti\n0.855069 0.672049 0.768842 Si\n0.672049 0.855069 0.268842 Si\n0.144931 0.327951 0.231158 Si\n0.327951 0.144931 0.731158 Si\n0.996002 0.195140 0.070959 Si\n0.195140 0.996002 0.570959 Si\n0.003998 0.804860 0.929041 Si\n0.804860 0.003998 0.429041 Si\n0.224993 0.207629 0.995748 O\n0.207629 0.224993 0.495748 O\n0.775007 0.792371 0.004252 O\n0.792371 0.775007 0.504252 O\n0.952985 0.474492 0.238053 O\n0.474492 0.952985 0.738053 O\n0.047015 0.525508 0.761947 O\n0.525508 0.047015 0.261947 O\n0.883408 0.375263 0.013687 O\n0.375263 0.883408 0.513687 O\n0.116592 0.624737 0.986313 O\n0.624737 0.116592 0.486313 O\n0.908077 0.176096 0.071667 O\n0.176096 0.908077 0.571667 O\n0.091923 0.823904 0.928333 O\n0.823904 0.091923 0.428333 O\n0.700297 0.572249 0.439779 O\n0.572249 0.700297 0.939779 O\n0.299703 0.427751 0.560221 O\n0.427751 0.299703 0.060221 O\n0.086308 0.137605 0.343338 O\n0.137605 0.086308 0.843338 O\n0.913692 0.862395 0.656662 O\n0.862395 0.913692 0.156662 O\n0.790060 0.624467 0.783082 O\n0.624467 0.790060 0.283082 O\n0.209940 0.375533 0.216918 O\n0.375533 0.209940 0.716918 O\n0.608810 0.488181 0.578626 O\n0.488181 0.608810 0.078626 O\n0.391190 0.511819 0.421374 O\n0.511819 0.391190 0.921374 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Na",
"Ti",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Ti",
"density": 2.7268754064465504,
"density_atomic": 0.07678826484835513,
"volume": 677.1868084620991,
"volume_molar": 7.842527464180614,
"formula_full": "Na8 Ti4 Si8 O32",
"formula_reduced": "Na2Ti(SiO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -382.18120063,
"energy_per_atom": -7.349638473653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.19720063,
"band_gap": 0.0211999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0070948,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.034000Z",
"spacegroup": 15
},
{
"id": "mp-1197738",
"created_at": "2022-09-04T14:47:02.975001Z",
"structure_string": "Cu8 H96 C24 S24 Br8 N48\n1.0\n14.039196 0.000000 -0.000000\n0.000000 14.039196 0.000000\n0.000000 0.000000 14.108390\nCu H C S Br N\n8 96 24 24 8 48\ndirect\n0.527934 0.851848 0.333918 Cu\n0.472066 0.148152 0.833918 Cu\n0.351848 0.972066 0.583918 Cu\n0.648152 0.027934 0.083918 Cu\n0.148152 0.472066 0.166082 Cu\n0.851848 0.527934 0.666082 Cu\n0.972066 0.351848 0.416082 Cu\n0.027934 0.648152 0.916082 Cu\n0.745500 0.917365 0.539338 H\n0.254500 0.082635 0.039338 H\n0.417365 0.754500 0.789338 H\n0.582635 0.245500 0.289338 H\n0.082635 0.254500 0.960662 H\n0.917365 0.745500 0.460662 H\n0.754500 0.417365 0.210662 H\n0.245500 0.582635 0.710662 H\n0.681722 0.852509 0.450918 H\n0.318278 0.147491 0.950918 H\n0.352509 0.818278 0.700918 H\n0.647491 0.181722 0.200918 H\n0.147491 0.318278 0.049082 H\n0.852509 0.681722 0.549082 H\n0.818278 0.352509 0.299082 H\n0.181722 0.647491 0.799082 H\n0.669343 0.000123 0.649198 H\n0.330657 0.999877 0.149198 H\n0.500123 0.830657 0.899198 H\n0.499877 0.169343 0.399198 H\n0.999877 0.330657 0.850802 H\n0.000123 0.669343 0.350802 H\n0.830657 0.500123 0.100802 H\n0.169343 0.499877 0.600802 H\n0.543837 0.005564 0.654128 H\n0.456163 0.994436 0.154128 H\n0.505564 0.956163 0.904128 H\n0.494436 0.043837 0.404128 H\n0.994436 0.456163 0.845872 H\n0.005564 0.543837 0.345872 H\n0.956163 0.505564 0.095872 H\n0.043837 0.494436 0.595872 H\n0.361575 0.732570 0.021766 H\n0.638425 0.267430 0.521766 H\n0.232570 0.138425 0.271766 H\n0.767430 0.861575 0.771766 H\n0.267430 0.638425 0.478234 H\n0.732570 0.361575 0.978234 H\n0.138425 0.232570 0.728234 H\n0.861575 0.767430 0.228234 H\n0.281319 0.789162 0.099158 H\n0.718681 0.210838 0.599158 H\n0.289162 0.218681 0.349158 H\n0.710838 0.781319 0.849158 H\n0.210838 0.718681 0.400842 H\n0.789162 0.281319 0.900842 H\n0.218681 0.289162 0.650842 H\n0.781319 0.710838 0.150842 H\n0.512857 0.703070 0.065363 H\n0.487143 0.296930 0.565363 H\n0.203070 0.987143 0.315363 H\n0.796930 0.012857 0.815363 H\n0.296930 0.487143 0.434637 H\n0.703070 0.512857 0.934637 H\n0.987143 0.203070 0.684637 H\n0.012857 0.796930 0.184637 H\n0.553300 0.733896 0.180654 H\n0.446700 0.266104 0.680654 H\n0.233896 0.946700 0.430654 H\n0.766104 0.053300 0.930654 H\n0.266104 0.446700 0.319346 H\n0.733896 0.553300 0.819346 H\n0.946700 0.233896 0.569346 H\n0.053300 0.766104 0.069346 H\n0.482537 0.549291 0.375973 H\n0.517463 0.450709 0.875973 H\n0.049291 0.017463 0.625973 H\n0.950709 0.982537 0.125973 H\n0.450709 0.517463 0.124027 H\n0.549291 0.482537 0.624027 H\n0.017463 0.049291 0.374027 H\n0.982537 0.950709 0.874027 H\n0.462079 0.668189 0.338751 H\n0.537921 0.331811 0.838751 H\n0.168189 0.037921 0.588751 H\n0.831811 0.962079 0.088751 H\n0.331811 0.537921 0.161249 H\n0.668189 0.462079 0.661249 H\n0.037921 0.168189 0.411249 H\n0.962079 0.831811 0.911249 H\n0.630138 0.494817 0.400107 H\n0.369862 0.505183 0.900107 H\n0.994817 0.869862 0.650107 H\n0.005183 0.130138 0.150107 H\n0.505183 0.369862 0.099893 H\n0.494817 0.630138 0.599893 H\n0.869862 0.994817 0.349893 H\n0.130138 0.005183 0.849893 H\n0.729762 0.569853 0.388968 H\n0.270238 0.430147 0.888968 H\n0.069853 0.770238 0.638968 H\n0.930147 0.229762 0.138968 H\n0.430147 0.270238 0.111032 H\n0.569853 0.729762 0.611032 H\n0.770238 0.069853 0.361032 H\n0.229762 0.930147 0.861032 H\n0.600481 0.928328 0.543975 C\n0.399519 0.071672 0.043975 C\n0.428328 0.899519 0.793975 C\n0.571672 0.100481 0.293975 C\n0.071672 0.399519 0.956025 C\n0.928328 0.600481 0.456025 C\n0.899519 0.428328 0.206025 C\n0.100481 0.571672 0.706025 C\n0.415103 0.767907 0.152486 C\n0.584897 0.232093 0.652486 C\n0.267907 0.084897 0.402486 C\n0.732093 0.915103 0.902486 C\n0.232093 0.584897 0.347514 C\n0.767907 0.415103 0.847514 C\n0.084897 0.267907 0.597514 C\n0.915103 0.732093 0.097514 C\n0.601143 0.632259 0.360574 C\n0.398857 0.367741 0.860574 C\n0.132259 0.898857 0.610574 C\n0.867741 0.101143 0.110574 C\n0.367741 0.398857 0.139426 C\n0.632259 0.601143 0.639426 C\n0.898857 0.132259 0.389426 C\n0.101143 0.867741 0.889426 C\n0.492349 0.897320 0.493058 S\n0.507651 0.102680 0.993058 S\n0.397320 0.007651 0.743058 S\n0.602680 0.992349 0.243058 S\n0.102680 0.507651 0.006942 S\n0.897320 0.492349 0.506942 S\n0.007651 0.397320 0.256942 S\n0.992349 0.602680 0.756942 S\n0.388418 0.817778 0.260536 S\n0.611582 0.182222 0.760536 S\n0.317778 0.111582 0.510536 S\n0.682222 0.888418 0.010536 S\n0.182222 0.611582 0.239464 S\n0.817778 0.388418 0.739464 S\n0.111582 0.317778 0.489464 S\n0.888418 0.682222 0.989464 S\n0.649075 0.740414 0.327256 S\n0.350925 0.259586 0.827256 S\n0.240414 0.850925 0.577256 S\n0.759586 0.149075 0.077256 S\n0.259586 0.350925 0.172744 S\n0.740414 0.649075 0.672744 S\n0.850925 0.240414 0.422744 S\n0.149075 0.759586 0.922744 S\n0.983244 0.853952 0.346749 Br\n0.016756 0.146048 0.846749 Br\n0.353952 0.516756 0.596749 Br\n0.646048 0.483244 0.096749 Br\n0.146048 0.016756 0.153251 Br\n0.853952 0.983244 0.653251 Br\n0.516756 0.353952 0.403251 Br\n0.483244 0.646048 0.903251 Br\n0.682762 0.899592 0.505965 N\n0.317238 0.100408 0.005965 N\n0.399592 0.817238 0.755965 N\n0.600408 0.182762 0.255965 N\n0.100408 0.317238 0.994035 N\n0.899592 0.682762 0.494035 N\n0.817238 0.399592 0.244035 N\n0.182762 0.600408 0.744035 N\n0.604383 0.981562 0.622055 N\n0.395617 0.018438 0.122055 N\n0.481562 0.895617 0.872055 N\n0.518438 0.104383 0.372055 N\n0.018438 0.395617 0.877945 N\n0.981562 0.604383 0.377945 N\n0.895617 0.481562 0.127945 N\n0.104383 0.518438 0.627945 N\n0.347144 0.763603 0.085585 N\n0.652856 0.236397 0.585585 N\n0.263603 0.152856 0.335585 N\n0.736397 0.847144 0.835585 N\n0.236397 0.652856 0.414415 N\n0.763603 0.347144 0.914415 N\n0.152856 0.263603 0.664415 N\n0.847144 0.736397 0.164415 N\n0.500399 0.731896 0.131245 N\n0.499601 0.268104 0.631245 N\n0.231896 0.999601 0.381245 N\n0.768104 0.000399 0.881245 N\n0.268104 0.499601 0.368755 N\n0.731896 0.500399 0.868755 N\n0.999601 0.231896 0.618755 N\n0.000399 0.768104 0.118755 N\n0.507581 0.615767 0.360116 N\n0.492419 0.384233 0.860116 N\n0.115767 0.992419 0.610116 N\n0.884233 0.007581 0.110116 N\n0.384233 0.492419 0.139884 N\n0.615767 0.507581 0.639884 N\n0.992419 0.115767 0.389884 N\n0.007581 0.884233 0.889884 N\n0.658377 0.560818 0.386821 N\n0.341623 0.439182 0.886821 N\n0.060818 0.841623 0.636821 N\n0.939182 0.158377 0.136821 N\n0.439182 0.341623 0.113179 N\n0.560818 0.658377 0.613179 N\n0.841623 0.060818 0.363179 N\n0.158377 0.939182 0.863179 N\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cu-H-N-S",
"density": 1.7762383123946441,
"density_atomic": 0.07479996662573686,
"volume": 2780.7499038165643,
"volume_molar": 8.050993913047986,
"formula_full": "Cu8 H96 C24 S24 Br8 N48",
"formula_reduced": "CuH12C3S3BrN6",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1180.32112607,
"energy_per_atom": -5.674620798413462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1146.64912607,
"band_gap": 2.7517,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0100012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.528000Z",
"spacegroup": 96
},
{
"id": "mp-17009",
"created_at": "2022-09-04T14:46:59.607727Z",
"structure_string": "Ba6 Te4 O18\n1.0\n2.977332 -5.156890 0.000000\n2.977332 5.156890 0.000000\n0.000000 0.000000 14.627472\nBa Te O\n6 4 18\ndirect\n0.333333 0.666667 0.440244 Ba\n0.666667 0.333333 0.940244 Ba\n0.666667 0.333333 0.559756 Ba\n0.333333 0.666667 0.059756 Ba\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.000000 0.000000 0.349848 Te\n0.000000 0.000000 0.849848 Te\n0.000000 0.000000 0.650152 Te\n0.000000 0.000000 0.150152 Te\n0.836292 0.163708 0.408117 O\n0.836292 0.672584 0.408117 O\n0.327416 0.163708 0.408117 O\n0.672584 0.836292 0.908117 O\n0.163708 0.327416 0.591883 O\n0.163708 0.836292 0.908117 O\n0.163708 0.327416 0.908117 O\n0.836292 0.163708 0.091883 O\n0.327416 0.163708 0.091883 O\n0.672584 0.836292 0.591883 O\n0.143031 0.286062 0.250000 O\n0.856969 0.143031 0.750000 O\n0.286062 0.143031 0.750000 O\n0.713938 0.856969 0.250000 O\n0.143031 0.856969 0.250000 O\n0.856969 0.713938 0.750000 O\n0.836292 0.672584 0.091883 O\n0.163708 0.836292 0.591883 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Te",
"O"
],
"chemical_system": "Ba-O-Te",
"density": 5.9976285863225,
"density_atomic": 0.062336674105732466,
"volume": 449.1737873680548,
"volume_molar": 9.660670618688343,
"formula_full": "Ba6 Te4 O18",
"formula_reduced": "Ba3Te2O9",
"formula_anonymous": "A2B3C9",
"energy": -180.01905262000002,
"energy_per_atom": -6.429251879285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.65305262,
"band_gap": 2.3816,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0077161,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.487000Z",
"spacegroup": 194
},
{
"id": "mp-29375",
"created_at": "2022-09-04T14:47:03.504083Z",
"structure_string": "Na12 In4 S12\n1.0\n6.761006 8.081952 0.000000\n-6.761006 8.081952 0.000000\n0.000000 3.432656 6.631217\nNa In S\n12 4 12\ndirect\n0.009052 0.173010 0.457198 Na\n0.826990 0.990948 0.042802 Na\n0.990948 0.826990 0.542802 Na\n0.173010 0.009052 0.957198 Na\n0.230090 0.363180 0.587384 Na\n0.636820 0.769910 0.912616 Na\n0.769910 0.636820 0.412616 Na\n0.363180 0.230090 0.087384 Na\n0.722204 0.277796 0.750000 Na\n0.277796 0.722204 0.250000 Na\n0.435956 0.564044 0.750000 Na\n0.564044 0.435956 0.250000 Na\n0.427935 0.917290 0.403533 In\n0.572065 0.082710 0.596467 In\n0.917290 0.427935 0.903533 In\n0.082710 0.572065 0.096467 In\n0.887038 0.413502 0.262394 S\n0.413502 0.887038 0.762394 S\n0.586498 0.112962 0.237606 S\n0.112962 0.586498 0.737606 S\n0.996459 0.217255 0.814432 S\n0.782745 0.003541 0.685568 S\n0.003541 0.782745 0.185568 S\n0.217255 0.996459 0.314432 S\n0.704686 0.526325 0.829060 S\n0.473675 0.295314 0.670940 S\n0.295314 0.473675 0.170940 S\n0.526325 0.704686 0.329060 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"In",
"S"
],
"chemical_system": "In-Na-S",
"density": 2.5661902703744546,
"density_atomic": 0.03863733892613158,
"volume": 724.6875892134168,
"volume_molar": 15.586323818815194,
"formula_full": "Na12 In4 S12",
"formula_reduced": "Na3InS3",
"formula_anonymous": "AB3C3",
"energy": -109.97521671,
"energy_per_atom": -3.9276863110714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.93921671,
"band_gap": 2.2716000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.29e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.282000Z",
"spacegroup": 15
}
]
}