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=-nsites&page=53",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=51",
"results": [
{
"id": "mp-645364",
"created_at": "2022-09-04T14:48:26.507489Z",
"structure_string": "Sr24 P48 N96\n1.0\n8.626459 -14.941465 0.000000\n8.626459 14.941465 0.000000\n0.000000 0.000000 8.189780\nSr P N\n24 48 96\ndirect\n0.333180 0.151396 0.318343 Sr\n0.666667 0.333333 0.299629 Sr\n0.818215 0.666820 0.318343 Sr\n0.480944 0.476713 0.826056 Sr\n0.519056 0.523287 0.326056 Sr\n0.000000 0.000000 0.345803 Sr\n0.333333 0.666667 0.298659 Sr\n0.333333 0.666667 0.799629 Sr\n0.151396 0.818215 0.818343 Sr\n0.995769 0.519056 0.826056 Sr\n0.181785 0.333180 0.818343 Sr\n0.523287 0.004231 0.826056 Sr\n0.000000 0.000000 0.845803 Sr\n0.004231 0.480944 0.326056 Sr\n0.848604 0.181785 0.318343 Sr\n0.331359 0.191622 0.817507 Sr\n0.668641 0.808378 0.317507 Sr\n0.191622 0.860263 0.317507 Sr\n0.808378 0.139737 0.817507 Sr\n0.860263 0.668641 0.817507 Sr\n0.139737 0.331359 0.317507 Sr\n0.666820 0.848604 0.818343 Sr\n0.666667 0.333333 0.798659 Sr\n0.476713 0.995769 0.326056 Sr\n0.329772 0.329489 0.129558 P\n0.006598 0.841357 0.131593 P\n0.834722 0.494757 0.132045 P\n0.670511 0.000283 0.129558 P\n0.665265 0.664219 0.014248 P\n0.344031 0.835946 0.012700 P\n0.998953 0.334735 0.014248 P\n0.500007 0.826185 0.512147 P\n0.339965 0.834722 0.632045 P\n0.664219 0.998953 0.514248 P\n0.322549 0.495188 0.131234 P\n0.673822 0.500007 0.012147 P\n0.655969 0.164054 0.512700 P\n0.677451 0.504812 0.631234 P\n0.335781 0.001047 0.014248 P\n0.504812 0.827361 0.131234 P\n0.326178 0.499993 0.512147 P\n0.334735 0.335781 0.514248 P\n0.831886 0.993471 0.511999 P\n0.172639 0.677451 0.131234 P\n0.993402 0.158643 0.631593 P\n0.161584 0.168114 0.511999 P\n0.499993 0.173815 0.012147 P\n0.505243 0.339965 0.132045 P\n0.168114 0.006529 0.011999 P\n0.006529 0.838416 0.511999 P\n0.491915 0.655969 0.012700 P\n0.165278 0.505243 0.632045 P\n0.993471 0.161584 0.011999 P\n0.841357 0.834759 0.631593 P\n0.158643 0.165241 0.131593 P\n0.838416 0.831886 0.011999 P\n0.000283 0.329772 0.629558 P\n0.660035 0.165278 0.132045 P\n0.001047 0.665265 0.514248 P\n0.508085 0.344031 0.512700 P\n0.827361 0.322549 0.631234 P\n0.173815 0.673822 0.512147 P\n0.826185 0.326178 0.012147 P\n0.835946 0.491915 0.512700 P\n0.494757 0.660035 0.632045 P\n0.164054 0.508085 0.012700 P\n0.670228 0.670511 0.629558 P\n0.834759 0.993402 0.131593 P\n0.495188 0.172639 0.631234 P\n0.329489 0.999717 0.629558 P\n0.999717 0.670228 0.129558 P\n0.165241 0.006598 0.631593 P\n0.331879 0.332290 0.321332 N\n0.999589 0.331879 0.821332 N\n0.807365 0.290464 0.823188 N\n0.561177 0.930790 0.576852 N\n0.359604 0.930670 0.550825 N\n0.100238 0.404991 0.082352 N\n0.930670 0.571067 0.050825 N\n0.802638 0.903622 0.019198 N\n0.438823 0.069210 0.076852 N\n0.290464 0.483100 0.323188 N\n0.859401 0.818397 0.821824 N\n0.100540 0.704494 0.053387 N\n0.760720 0.527561 0.129343 N\n0.430336 0.564607 0.118924 N\n0.564607 0.134271 0.618924 N\n0.630387 0.561177 0.076852 N\n0.269778 0.537552 0.033641 N\n0.516900 0.807365 0.323188 N\n0.267773 0.730222 0.033641 N\n0.736654 0.774600 0.569498 N\n0.569664 0.435393 0.618924 N\n0.134271 0.569664 0.118924 N\n0.525039 0.375840 0.321357 N\n0.069330 0.428933 0.550825 N\n0.069210 0.630387 0.576852 N\n0.100983 0.197362 0.019198 N\n0.265474 0.029693 0.094638 N\n0.483100 0.192635 0.823188 N\n0.149199 0.525039 0.821357 N\n0.096378 0.899017 0.019198 N\n0.704494 0.603954 0.553387 N\n0.197362 0.096378 0.519198 N\n0.332290 0.000411 0.821332 N\n0.624160 0.149199 0.321357 N\n0.606364 0.204588 0.027910 N\n0.041005 0.859401 0.321824 N\n0.571067 0.640396 0.550825 N\n0.899017 0.802638 0.519198 N\n0.595009 0.695247 0.082352 N\n0.899460 0.295506 0.553387 N\n0.598225 0.393636 0.027910 N\n0.204588 0.598225 0.527910 N\n0.181603 0.041005 0.821824 N\n0.873513 0.941240 0.613773 N\n0.766841 0.239280 0.129343 N\n0.818397 0.958995 0.321824 N\n0.899762 0.595009 0.582352 N\n0.667710 0.999589 0.321332 N\n0.764218 0.734526 0.094638 N\n0.930790 0.369613 0.076852 N\n0.000411 0.668121 0.321332 N\n0.695247 0.100238 0.582352 N\n0.732227 0.269778 0.533641 N\n0.734526 0.970307 0.594638 N\n0.396046 0.100540 0.553387 N\n0.225400 0.962054 0.569498 N\n0.774600 0.037946 0.069498 N\n0.037946 0.263346 0.569498 N\n0.029693 0.764218 0.594638 N\n0.472439 0.233159 0.129343 N\n0.850801 0.474961 0.321357 N\n0.304753 0.899762 0.082352 N\n0.932274 0.873513 0.113773 N\n0.709536 0.516900 0.823188 N\n0.941240 0.067726 0.113773 N\n0.375840 0.850801 0.821357 N\n0.239280 0.472439 0.629343 N\n0.235782 0.265474 0.594638 N\n0.428933 0.359604 0.050825 N\n0.958995 0.140599 0.821824 N\n0.668121 0.667710 0.821332 N\n0.192635 0.709536 0.323188 N\n0.962054 0.736654 0.069498 N\n0.126487 0.058760 0.113773 N\n0.903622 0.100983 0.519198 N\n0.263346 0.225400 0.069498 N\n0.401775 0.606364 0.527910 N\n0.233159 0.760720 0.629343 N\n0.537552 0.267773 0.533641 N\n0.795412 0.401775 0.027910 N\n0.527561 0.766841 0.629343 N\n0.474961 0.624160 0.821357 N\n0.058760 0.932274 0.613773 N\n0.970307 0.235782 0.094638 N\n0.640396 0.069330 0.050825 N\n0.603954 0.899460 0.053387 N\n0.865729 0.430336 0.618924 N\n0.435393 0.865729 0.118924 N\n0.295506 0.396046 0.053387 N\n0.462448 0.732227 0.033641 N\n0.067726 0.126487 0.613773 N\n0.404991 0.304753 0.582352 N\n0.730222 0.462448 0.533641 N\n0.393636 0.795412 0.527910 N\n0.369613 0.438823 0.576852 N\n0.140599 0.181603 0.321824 N\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Sr",
"P",
"N"
],
"chemical_system": "N-P-Sr",
"density": 3.8809985828780644,
"density_atomic": 0.07957585363334421,
"volume": 2111.193186491988,
"volume_molar": 7.567799131314096,
"formula_full": "Sr24 P48 N96",
"formula_reduced": "Sr(PN2)2",
"formula_anonymous": "AB2C4",
"energy": -1281.19915374,
"energy_per_atom": -7.626185438928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1246.54315374,
"band_gap": 4.1891,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1620415,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:10.109000Z",
"spacegroup": 173
},
{
"id": "mp-680226",
"created_at": "2022-09-04T14:39:40.026235Z",
"structure_string": "Ba24 Ga48 O96\n1.0\n9.437412 -16.346076 0.000000\n9.437412 16.346076 0.000000\n0.000000 0.000000 8.798552\nBa Ga O\n24 48 96\ndirect\n0.000000 0.000000 0.198515 Ba\n0.333333 0.666667 0.646346 Ba\n0.000000 0.000000 0.698515 Ba\n0.999706 0.485218 0.677651 Ba\n0.837927 0.169637 0.668819 Ba\n0.191651 0.857957 0.666984 Ba\n0.808349 0.142043 0.166984 Ba\n0.331710 0.162073 0.668819 Ba\n0.162073 0.830363 0.168819 Ba\n0.830363 0.668290 0.668819 Ba\n0.333333 0.666667 0.146917 Ba\n0.857957 0.666306 0.166984 Ba\n0.169637 0.331710 0.168819 Ba\n0.333694 0.191651 0.166984 Ba\n0.485512 0.000294 0.677651 Ba\n0.142043 0.333694 0.666984 Ba\n0.668290 0.837927 0.168819 Ba\n0.666667 0.333333 0.646917 Ba\n0.514782 0.514488 0.677651 Ba\n0.666306 0.808349 0.666984 Ba\n0.000294 0.514782 0.177651 Ba\n0.666667 0.333333 0.146346 Ba\n0.485218 0.485512 0.177651 Ba\n0.514488 0.999706 0.177651 Ba\n0.845517 0.834678 0.976204 Ga\n0.827644 0.327947 0.367365 Ga\n0.173361 0.011700 0.370551 Ga\n0.672053 0.499697 0.367365 Ga\n0.000191 0.671749 0.457316 Ga\n0.338304 0.834795 0.970222 Ga\n0.321880 0.493619 0.473387 Ga\n0.000019 0.662227 0.867674 Ga\n0.165322 0.010839 0.976204 Ga\n0.834473 0.489263 0.866821 Ga\n0.328251 0.328441 0.457316 Ga\n0.826639 0.988300 0.870551 Ga\n0.171739 0.678120 0.473387 Ga\n0.345210 0.834473 0.366821 Ga\n0.161662 0.173361 0.870551 Ga\n0.499697 0.827644 0.867365 Ga\n0.662208 0.999981 0.867674 Ga\n0.493619 0.171739 0.973387 Ga\n0.828261 0.321880 0.973387 Ga\n0.165205 0.503509 0.970222 Ga\n0.165527 0.510737 0.366821 Ga\n0.661696 0.165205 0.470222 Ga\n0.654790 0.165527 0.866821 Ga\n0.506381 0.828261 0.473387 Ga\n0.503509 0.338304 0.470222 Ga\n0.999981 0.337773 0.367674 Ga\n0.328441 0.000191 0.957316 Ga\n0.011700 0.838338 0.870551 Ga\n0.154483 0.165322 0.476204 Ga\n0.010839 0.845517 0.476204 Ga\n0.500303 0.172356 0.367365 Ga\n0.496491 0.661696 0.970222 Ga\n0.327947 0.500303 0.867365 Ga\n0.989161 0.154483 0.976204 Ga\n0.678120 0.506381 0.973387 Ga\n0.838338 0.826639 0.370551 Ga\n0.671749 0.671559 0.957316 Ga\n0.999809 0.328251 0.957316 Ga\n0.834795 0.496491 0.470222 Ga\n0.510737 0.345210 0.866821 Ga\n0.988300 0.161662 0.370551 Ga\n0.489263 0.654790 0.366821 Ga\n0.337792 0.000019 0.367674 Ga\n0.172356 0.672053 0.867365 Ga\n0.834678 0.989161 0.476204 Ga\n0.671559 0.999809 0.457316 Ga\n0.337773 0.337792 0.867674 Ga\n0.662227 0.662208 0.367674 Ga\n0.209498 0.108044 0.866849 O\n0.894672 0.286782 0.880261 O\n0.218332 0.604695 0.872993 O\n0.444218 0.880068 0.475143 O\n0.333743 0.990050 0.161556 O\n0.392110 0.105328 0.880261 O\n0.105328 0.713218 0.380261 O\n0.386363 0.781668 0.872993 O\n0.395305 0.613637 0.872993 O\n0.448890 0.060603 0.420516 O\n0.708365 0.109634 0.930449 O\n0.553330 0.275182 0.884567 O\n0.101454 0.209498 0.366849 O\n0.523914 0.806028 0.672353 O\n0.570918 0.641286 0.864494 O\n0.717886 0.523914 0.172353 O\n0.721852 0.446670 0.884567 O\n0.468118 0.616983 0.165936 O\n0.060603 0.611713 0.920516 O\n0.383017 0.851134 0.165936 O\n0.891956 0.101454 0.866849 O\n0.358714 0.929632 0.864494 O\n0.929632 0.570918 0.364494 O\n0.806028 0.282114 0.172353 O\n0.052917 0.939801 0.964977 O\n0.429082 0.358714 0.364494 O\n0.551110 0.939397 0.920516 O\n0.113116 0.052917 0.464977 O\n0.234520 0.275119 0.957751 O\n0.217233 0.954184 0.909580 O\n0.070368 0.429082 0.864494 O\n0.611713 0.551110 0.420516 O\n0.388287 0.448890 0.920516 O\n0.781668 0.395305 0.372993 O\n0.263048 0.217233 0.409580 O\n0.851134 0.468118 0.665936 O\n0.954184 0.736952 0.409580 O\n0.119932 0.564150 0.475143 O\n0.446670 0.724818 0.384567 O\n0.060199 0.113116 0.964977 O\n0.886884 0.947083 0.964977 O\n0.343693 0.333743 0.661556 O\n0.109634 0.401269 0.430449 O\n0.790502 0.891956 0.366849 O\n0.134202 0.186717 0.673552 O\n0.736952 0.782767 0.909580 O\n0.531882 0.383017 0.665936 O\n0.476086 0.193972 0.172353 O\n0.009950 0.343693 0.161556 O\n0.275119 0.040599 0.457751 O\n0.616983 0.148866 0.665936 O\n0.282114 0.476086 0.672353 O\n0.724818 0.278148 0.884567 O\n0.538447 0.774158 0.990768 O\n0.275182 0.721852 0.384567 O\n0.052515 0.865798 0.673552 O\n0.813283 0.947485 0.673552 O\n0.724881 0.959401 0.957751 O\n0.898546 0.790502 0.866849 O\n0.598731 0.708365 0.430449 O\n0.604695 0.386363 0.372993 O\n0.764288 0.538447 0.490768 O\n0.774158 0.235712 0.490768 O\n0.656307 0.666257 0.161556 O\n0.235712 0.461553 0.990768 O\n0.461553 0.225842 0.490768 O\n0.641286 0.070368 0.364494 O\n0.947485 0.134202 0.173552 O\n0.401269 0.291635 0.930449 O\n0.880068 0.435850 0.975143 O\n0.959401 0.234520 0.457751 O\n0.040599 0.765480 0.957751 O\n0.990050 0.656307 0.661556 O\n0.193972 0.717886 0.672353 O\n0.607890 0.894672 0.380261 O\n0.045816 0.263048 0.909580 O\n0.148866 0.531882 0.165936 O\n0.765480 0.724881 0.457751 O\n0.291635 0.890366 0.430449 O\n0.555782 0.119932 0.975143 O\n0.108044 0.898546 0.366849 O\n0.564150 0.444218 0.975143 O\n0.613637 0.218332 0.372993 O\n0.939801 0.886884 0.464977 O\n0.890366 0.598731 0.930449 O\n0.286782 0.392110 0.380261 O\n0.186717 0.052515 0.173552 O\n0.666257 0.009950 0.661556 O\n0.435850 0.555782 0.475143 O\n0.939397 0.388287 0.420516 O\n0.947083 0.060199 0.464977 O\n0.865798 0.813283 0.173552 O\n0.782767 0.045816 0.409580 O\n0.225842 0.764288 0.990768 O\n0.278148 0.553330 0.384567 O\n0.713218 0.607890 0.880261 O\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"O"
],
"chemical_system": "Ba-Ga-O",
"density": 5.002819437086188,
"density_atomic": 0.06188731657069575,
"volume": 2714.6111563601003,
"volume_molar": 9.730815769206483,
"formula_full": "Ba24 Ga48 O96",
"formula_reduced": "Ba(GaO2)2",
"formula_anonymous": "AB2C4",
"energy": -1105.20936606,
"energy_per_atom": -6.578627178928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1039.25736606,
"band_gap": 3.2031,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0034075,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.376000Z",
"spacegroup": 173
},
{
"id": "mp-1202729",
"created_at": "2022-09-04T14:44:15.560141Z",
"structure_string": "Ca8 H64 N16 O80\n1.0\n9.253401 0.000000 0.000000\n0.000000 12.762813 0.000000\n0.000000 8.611644 14.412934\nCa H N O\n8 64 16 80\ndirect\n0.910646 0.550073 0.865729 Ca\n0.589354 0.550073 0.365729 Ca\n0.089354 0.449927 0.134271 Ca\n0.410646 0.449927 0.634271 Ca\n0.911456 0.039993 0.866627 Ca\n0.588544 0.039993 0.366627 Ca\n0.088544 0.960007 0.133373 Ca\n0.411456 0.960007 0.633373 Ca\n0.995678 0.805195 0.819869 H\n0.504322 0.805195 0.319869 H\n0.004322 0.194805 0.180131 H\n0.495678 0.194805 0.680131 H\n0.885121 0.819892 0.742649 H\n0.614879 0.819892 0.242649 H\n0.114879 0.180108 0.257351 H\n0.385121 0.180108 0.757351 H\n0.705756 0.724751 0.891595 H\n0.794244 0.724751 0.391595 H\n0.294244 0.275249 0.108405 H\n0.205756 0.275249 0.608405 H\n0.626129 0.599106 0.929558 H\n0.873871 0.599106 0.429558 H\n0.373871 0.400894 0.070442 H\n0.126129 0.400894 0.570442 H\n0.640896 0.416984 0.853831 H\n0.859104 0.416984 0.353831 H\n0.359104 0.583016 0.146169 H\n0.140896 0.583016 0.646169 H\n0.688353 0.361221 0.956866 H\n0.811647 0.361221 0.456866 H\n0.311647 0.638779 0.043134 H\n0.188353 0.638779 0.543134 H\n0.004410 0.322769 0.870188 H\n0.495590 0.322769 0.370188 H\n0.995590 0.677231 0.129812 H\n0.504410 0.677231 0.629812 H\n0.140816 0.349186 0.912478 H\n0.359184 0.349186 0.412478 H\n0.859184 0.650814 0.087522 H\n0.640816 0.650814 0.587522 H\n0.047607 0.289830 0.746065 H\n0.452393 0.289830 0.246065 H\n0.952393 0.710170 0.253935 H\n0.547607 0.710170 0.753935 H\n0.881332 0.312952 0.748371 H\n0.618668 0.312952 0.248371 H\n0.118668 0.687048 0.251629 H\n0.381332 0.687048 0.751629 H\n0.625821 0.178418 0.818248 H\n0.874179 0.178418 0.318248 H\n0.374179 0.821582 0.181752 H\n0.125821 0.821582 0.681752 H\n0.624467 0.093299 0.925616 H\n0.875533 0.093299 0.425616 H\n0.375533 0.906701 0.074384 H\n0.124467 0.906701 0.574384 H\n0.643467 0.910209 0.855348 H\n0.856533 0.910209 0.355348 H\n0.356533 0.089791 0.144652 H\n0.143467 0.089791 0.644652 H\n0.687325 0.854505 0.958982 H\n0.812675 0.854505 0.458982 H\n0.312675 0.145495 0.041018 H\n0.187325 0.145495 0.541018 H\n0.014437 0.775796 0.975542 H\n0.485563 0.775796 0.475542 H\n0.985563 0.224204 0.024458 H\n0.514437 0.224204 0.524458 H\n0.146604 0.848086 0.910917 H\n0.353396 0.848086 0.410917 H\n0.853396 0.151914 0.089083 H\n0.646604 0.151914 0.589083 H\n0.867670 0.618351 0.670537 N\n0.632330 0.618351 0.170537 N\n0.132330 0.381649 0.329463 N\n0.367670 0.381649 0.829463 N\n0.237901 0.583803 0.905819 N\n0.262099 0.583803 0.405819 N\n0.762099 0.416197 0.094181 N\n0.737901 0.416197 0.594181 N\n0.878851 0.113267 0.669457 N\n0.621149 0.113267 0.169457 N\n0.121149 0.886733 0.330543 N\n0.378851 0.886733 0.830543 N\n0.235882 0.082294 0.910015 N\n0.264118 0.082294 0.410015 N\n0.764118 0.917706 0.089985 N\n0.735882 0.917706 0.589985 N\n0.986959 0.570298 0.711923 O\n0.513041 0.570298 0.211923 O\n0.013041 0.429702 0.288077 O\n0.486959 0.429702 0.788077 O\n0.771933 0.636327 0.716358 O\n0.728067 0.636327 0.216358 O\n0.228067 0.363673 0.283642 O\n0.271933 0.363673 0.783642 O\n0.845525 0.645887 0.588382 O\n0.654475 0.645887 0.088382 O\n0.154475 0.354113 0.411618 O\n0.345525 0.354113 0.911618 O\n0.122889 0.552958 0.956963 O\n0.377111 0.552958 0.456963 O\n0.877111 0.447042 0.043037 O\n0.622889 0.447042 0.543037 O\n0.223932 0.605728 0.823923 O\n0.276068 0.605728 0.323923 O\n0.776068 0.394272 0.176077 O\n0.723932 0.394272 0.676077 O\n0.356884 0.590769 0.938033 O\n0.143116 0.590769 0.438033 O\n0.643116 0.409231 0.061967 O\n0.856884 0.409231 0.561967 O\n0.725865 0.405010 0.893551 O\n0.774135 0.405010 0.393551 O\n0.274135 0.594990 0.106449 O\n0.225865 0.594990 0.606449 O\n0.693598 0.655217 0.881886 O\n0.806402 0.655217 0.381886 O\n0.306402 0.344783 0.118114 O\n0.193598 0.344783 0.618114 O\n0.033839 0.347983 0.914828 O\n0.466161 0.347983 0.414828 O\n0.966161 0.652017 0.085172 O\n0.533839 0.652017 0.585172 O\n0.967329 0.770362 0.781328 O\n0.532671 0.770362 0.281328 O\n0.032671 0.229638 0.218672 O\n0.467329 0.229638 0.718672 O\n0.996601 0.063689 0.713655 O\n0.503399 0.063689 0.213655 O\n0.003399 0.936311 0.286345 O\n0.496601 0.936311 0.786345 O\n0.777341 0.124203 0.715412 O\n0.722659 0.124203 0.215412 O\n0.222659 0.875797 0.284588 O\n0.277341 0.875797 0.784588 O\n0.865004 0.148244 0.585392 O\n0.634996 0.148244 0.085392 O\n0.134996 0.851756 0.414608 O\n0.365004 0.851756 0.914608 O\n0.120930 0.052877 0.960573 O\n0.379070 0.052877 0.460573 O\n0.879070 0.947123 0.039427 O\n0.620930 0.947123 0.539427 O\n0.222610 0.100519 0.829008 O\n0.277390 0.100519 0.329008 O\n0.777390 0.899481 0.170992 O\n0.722610 0.899481 0.670992 O\n0.354457 0.092027 0.941475 O\n0.145543 0.092027 0.441475 O\n0.645543 0.907973 0.058525 O\n0.854457 0.907973 0.558525 O\n0.727735 0.875634 0.898421 O\n0.772265 0.875634 0.398421 O\n0.272265 0.124366 0.101579 O\n0.227735 0.124366 0.601579 O\n0.689373 0.138391 0.873034 O\n0.810627 0.138391 0.373034 O\n0.310627 0.861609 0.126966 O\n0.189373 0.861609 0.626966 O\n0.040325 0.846835 0.913360 O\n0.459675 0.846835 0.413360 O\n0.959675 0.153165 0.086640 O\n0.540325 0.153165 0.586640 O\n0.963962 0.264301 0.787870 O\n0.536038 0.264301 0.287870 O\n0.036038 0.735699 0.212130 O\n0.463962 0.735699 0.712130 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Ca",
"H",
"N",
"O"
],
"chemical_system": "Ca-H-N-O",
"density": 1.842997989005549,
"density_atomic": 0.09869816876338074,
"volume": 1702.1592406923342,
"volume_molar": 6.101572942490451,
"formula_full": "Ca8 H64 N16 O80",
"formula_reduced": "CaH8(NO5)2",
"formula_anonymous": "AB2C8D10",
"energy": -993.25065108,
"energy_per_atom": -5.912206256428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -938.29065108,
"band_gap": 3.4823000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0128061,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.585000Z",
"spacegroup": 14
},
{
"id": "mp-698518",
"created_at": "2022-09-04T14:46:30.397957Z",
"structure_string": "Hg8 Te24 H96 C32 N8\n1.0\n22.296233 0.000000 0.000000\n0.000000 10.562152 0.000000\n0.000000 3.924290 10.515071\nHg Te H C N\n8 24 96 32 8\ndirect\n0.464301 0.461988 0.745827 Hg\n0.035699 0.961988 0.245827 Hg\n0.535699 0.538012 0.254173 Hg\n0.964301 0.038012 0.754173 Hg\n0.611648 0.404055 0.600389 Hg\n0.888352 0.904055 0.100389 Hg\n0.388352 0.595945 0.399611 Hg\n0.111648 0.095945 0.899611 Hg\n0.573778 0.350451 0.850930 Te\n0.926222 0.850451 0.350930 Te\n0.426222 0.649549 0.149070 Te\n0.073778 0.149549 0.649070 Te\n0.414028 0.311955 0.580543 Te\n0.085972 0.811955 0.080543 Te\n0.585972 0.688045 0.419457 Te\n0.914028 0.188045 0.919457 Te\n0.477329 0.723192 0.528301 Te\n0.022671 0.223192 0.028301 Te\n0.522671 0.276808 0.471699 Te\n0.977329 0.776808 0.971699 Te\n0.726920 0.360783 0.512277 Te\n0.773080 0.860783 0.012277 Te\n0.273080 0.639217 0.487723 Te\n0.226920 0.139217 0.987723 Te\n0.721142 0.565643 0.274764 Te\n0.778858 0.065643 0.774764 Te\n0.278858 0.434357 0.725236 Te\n0.221142 0.934357 0.225236 Te\n0.359858 0.524823 0.866395 Te\n0.140142 0.024823 0.366395 Te\n0.640142 0.475177 0.133605 Te\n0.859858 0.975177 0.633605 Te\n0.258576 0.755906 0.763179 H\n0.241424 0.255906 0.263179 H\n0.741424 0.244094 0.236821 H\n0.758576 0.744094 0.736821 H\n0.212667 0.863452 0.635700 H\n0.287333 0.363452 0.135700 H\n0.787333 0.136548 0.364300 H\n0.712667 0.636548 0.864300 H\n0.208484 0.878316 0.790541 H\n0.291516 0.378316 0.290541 H\n0.791516 0.121684 0.209459 H\n0.708484 0.621684 0.709459 H\n0.227299 0.107739 0.709348 H\n0.272701 0.607739 0.209348 H\n0.772701 0.892261 0.290652 H\n0.727299 0.392261 0.790652 H\n0.230294 0.102363 0.551146 H\n0.269706 0.602363 0.051146 H\n0.769706 0.897637 0.448854 H\n0.730294 0.397637 0.948854 H\n0.291824 0.175546 0.610738 H\n0.208176 0.675546 0.110738 H\n0.708176 0.824454 0.389262 H\n0.791824 0.324454 0.889262 H\n0.299345 0.971378 0.869274 H\n0.200655 0.471378 0.369274 H\n0.700655 0.028622 0.130726 H\n0.799345 0.528622 0.630726 H\n0.361220 0.027957 0.760421 H\n0.138780 0.527957 0.260421 H\n0.638780 0.972043 0.239579 H\n0.861220 0.472043 0.739579 H\n0.345535 0.849275 0.830315 H\n0.154465 0.349275 0.330315 H\n0.654465 0.150725 0.169685 H\n0.845535 0.650725 0.669685 H\n0.358179 0.029313 0.558190 H\n0.141821 0.529313 0.058190 H\n0.641821 0.970687 0.441810 H\n0.858179 0.470687 0.941810 H\n0.297192 0.953112 0.499470 H\n0.202808 0.453112 0.999470 H\n0.702808 0.046888 0.500530 H\n0.797192 0.546888 0.000530 H\n0.347788 0.848173 0.617469 H\n0.152212 0.348173 0.117469 H\n0.652212 0.151827 0.382531 H\n0.847788 0.651827 0.882531 H\n0.583392 0.999284 0.950599 H\n0.916608 0.499284 0.450599 H\n0.416608 0.000716 0.049401 H\n0.083392 0.500716 0.549401 H\n0.622707 0.840958 0.984030 H\n0.877293 0.340958 0.484030 H\n0.377293 0.159042 0.015970 H\n0.122707 0.659042 0.515970 H\n0.546082 0.840309 0.034710 H\n0.953918 0.340309 0.534710 H\n0.453918 0.159691 0.965290 H\n0.046082 0.659691 0.465290 H\n0.592356 0.686301 0.878874 H\n0.907644 0.186301 0.378874 H\n0.407644 0.313699 0.121126 H\n0.092356 0.813699 0.621126 H\n0.535844 0.738072 0.755399 H\n0.964156 0.238072 0.255399 H\n0.464156 0.261928 0.244601 H\n0.035844 0.761928 0.744601 H\n0.515317 0.694229 0.920403 H\n0.984683 0.194229 0.420403 H\n0.484683 0.305771 0.079597 H\n0.015317 0.805771 0.579597 H\n0.603339 0.059504 0.716382 H\n0.896661 0.559504 0.216382 H\n0.396661 0.940496 0.283618 H\n0.103339 0.440496 0.783618 H\n0.583785 0.936453 0.646143 H\n0.916215 0.436453 0.146143 H\n0.416215 0.063547 0.353857 H\n0.083785 0.563547 0.853857 H\n0.645771 0.905737 0.756941 H\n0.854229 0.405737 0.256941 H\n0.354229 0.094263 0.243059 H\n0.145771 0.594263 0.743059 H\n0.465189 0.901873 0.872362 H\n0.034811 0.401873 0.372362 H\n0.534811 0.098127 0.127638 H\n0.965189 0.598127 0.627638 H\n0.486807 0.952592 0.706816 H\n0.013193 0.452592 0.206816 H\n0.513193 0.047408 0.293184 H\n0.986807 0.547408 0.793184 H\n0.503780 0.060479 0.795512 H\n0.996220 0.560479 0.295512 H\n0.496220 0.939521 0.204488 H\n0.003780 0.439521 0.704488 H\n0.237757 0.856265 0.721866 C\n0.262243 0.356265 0.221866 C\n0.762243 0.143735 0.278134 C\n0.737757 0.643735 0.778134 C\n0.256593 0.097755 0.635095 C\n0.243407 0.597755 0.135095 C\n0.743407 0.902245 0.364905 C\n0.756593 0.402245 0.864905 C\n0.325965 0.951200 0.795752 C\n0.174035 0.451200 0.295752 C\n0.674035 0.048800 0.204248 C\n0.825965 0.548800 0.704248 C\n0.325305 0.946668 0.581354 C\n0.174695 0.446668 0.081354 C\n0.674695 0.053332 0.418646 C\n0.825305 0.553332 0.918646 C\n0.579161 0.892237 0.961329 C\n0.920839 0.392237 0.461329 C\n0.420839 0.107763 0.038671 C\n0.079161 0.607763 0.538671 C\n0.549896 0.739692 0.848543 C\n0.950104 0.239692 0.348543 C\n0.450104 0.260308 0.151457 C\n0.049896 0.760308 0.651457 C\n0.601203 0.951157 0.731701 C\n0.898797 0.451157 0.231701 C\n0.398797 0.048843 0.268299 C\n0.101203 0.548843 0.768299 C\n0.498590 0.955571 0.800587 C\n0.001410 0.455571 0.300587 C\n0.501410 0.044429 0.199413 C\n0.998590 0.544429 0.699413 C\n0.286287 0.961730 0.684324 N\n0.213713 0.461730 0.184324 N\n0.713713 0.038270 0.315676 N\n0.786287 0.538270 0.815676 N\n0.557696 0.884689 0.836866 N\n0.942304 0.384689 0.336866 N\n0.442304 0.115311 0.163134 N\n0.057696 0.615311 0.663134 N\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Hg",
"Te",
"H",
"C",
"N"
],
"chemical_system": "C-H-Hg-N-Te",
"density": 3.5274567470429665,
"density_atomic": 0.06784426860579999,
"volume": 2476.2592839808094,
"volume_molar": 8.876417837136456,
"formula_full": "Hg8 Te24 H96 C32 N8",
"formula_reduced": "HgTe3H12C4N",
"formula_anonymous": "ABC3D4E12",
"energy": -797.7535029900001,
"energy_per_atom": -4.748532755892858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -784.7375029900002,
"band_gap": 0.806,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013292,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.842000Z",
"spacegroup": 14
},
{
"id": "mp-650814",
"created_at": "2022-09-04T14:46:24.210542Z",
"structure_string": "Ga8 Re16 C72 O72\n1.0\n-7.050891 7.050891 14.599052\n7.050891 -7.050891 14.599052\n7.050891 7.050891 -14.599052\nGa Re C O\n8 16 72 72\ndirect\n0.168412 0.111133 0.334387 Ga\n0.611133 0.776746 0.942722 Ga\n0.334024 0.668412 0.557278 Ga\n0.831589 0.888867 0.665613 Ga\n0.665976 0.331588 0.442722 Ga\n0.388867 0.223254 0.057278 Ga\n0.276746 0.834024 0.165613 Ga\n0.723254 0.165976 0.834387 Ga\n0.208638 0.171296 0.827731 Re\n0.880907 0.708638 0.537342 Re\n0.832539 0.082539 0.750000 Re\n0.167461 0.917461 0.250000 Re\n0.791362 0.828704 0.172269 Re\n0.843565 0.380907 0.672269 Re\n0.722313 0.972313 0.750000 Re\n0.671296 0.343565 0.962658 Re\n0.119093 0.291362 0.462658 Re\n0.328704 0.656435 0.037342 Re\n0.582539 0.332539 0.250000 Re\n0.472313 0.222313 0.250000 Re\n0.156435 0.619093 0.327731 Re\n0.417461 0.667461 0.750000 Re\n0.277687 0.027687 0.250000 Re\n0.527687 0.777687 0.750000 Re\n0.237726 0.567359 0.263120 C\n0.195761 0.025394 0.763120 C\n0.907787 0.332244 0.589578 C\n0.293398 0.125369 0.769238 C\n0.850684 0.033694 0.938536 C\n0.477984 0.775775 0.610876 C\n0.706602 0.874631 0.230762 C\n0.024160 0.793398 0.668029 C\n0.632892 0.022016 0.797791 C\n0.806726 0.232998 0.585258 C\n0.762274 0.432641 0.736880 C\n0.373864 0.803221 0.840616 C\n0.537395 0.466752 0.340616 C\n0.911987 0.571768 0.434060 C\n0.088013 0.428232 0.565940 C\n0.335101 0.132892 0.110876 C\n0.275166 0.592435 0.620248 C\n0.625369 0.356131 0.831971 C\n0.595158 0.912147 0.561464 C\n0.721468 0.306726 0.073728 C\n0.071768 0.137708 0.659781 C\n0.845081 0.224834 0.817269 C\n0.275775 0.164899 0.297791 C\n0.374631 0.643869 0.168029 C\n0.472187 0.654919 0.879752 C\n0.977927 0.411987 0.840219 C\n0.966752 0.126136 0.929357 C\n0.832244 0.742666 0.424457 C\n0.022073 0.588013 0.159781 C\n0.522016 0.224225 0.389124 C\n0.637708 0.477927 0.065940 C\n0.033248 0.873864 0.070643 C\n0.757334 0.681791 0.089578 C\n0.092213 0.667756 0.410422 C\n0.193274 0.767002 0.414742 C\n0.907565 0.027813 0.682731 C\n0.474606 0.737726 0.170367 C\n0.928232 0.862292 0.340219 C\n0.724225 0.835101 0.702209 C\n0.664899 0.867108 0.889124 C\n0.696779 0.037395 0.570643 C\n0.466306 0.904842 0.816990 C\n0.804239 0.974606 0.236880 C\n0.147740 0.221468 0.914742 C\n0.527813 0.345081 0.120248 C\n0.303221 0.962605 0.429357 C\n0.856131 0.524160 0.730762 C\n0.626136 0.196779 0.159384 C\n0.362292 0.522073 0.934060 C\n0.412147 0.350684 0.316990 C\n0.462605 0.533248 0.659384 C\n0.154919 0.775166 0.182731 C\n0.092435 0.972187 0.317269 C\n0.732998 0.647740 0.426272 C\n0.167756 0.257334 0.575543 C\n0.278532 0.693274 0.926272 C\n0.367108 0.977984 0.202209 C\n0.932641 0.695761 0.670367 C\n0.818209 0.407787 0.075543 C\n0.404842 0.087853 0.438536 C\n0.852260 0.778532 0.085258 C\n0.143869 0.475840 0.269238 C\n0.181791 0.592213 0.924457 C\n0.587853 0.649316 0.683010 C\n0.975840 0.206602 0.331971 C\n0.267002 0.352260 0.573728 C\n0.242666 0.318209 0.910422 C\n0.149316 0.966306 0.061464 C\n0.724834 0.407565 0.379752 C\n0.525394 0.262274 0.829633 C\n0.533694 0.095158 0.183010 C\n0.067359 0.304239 0.329633 C\n0.944883 0.306885 0.542459 O\n0.142745 0.690615 0.143415 O\n0.486717 0.453709 0.606641 O\n0.253997 0.078318 0.031098 O\n0.076070 0.930805 0.950635 O\n0.619923 0.013283 0.466992 O\n0.353313 0.387132 0.639656 O\n0.953709 0.847068 0.966992 O\n0.810337 0.058861 0.274941 O\n0.374565 0.423930 0.354734 O\n0.547220 0.222899 0.468902 O\n0.141094 0.394250 0.239526 O\n0.055117 0.693115 0.457541 O\n0.990934 0.119406 0.561486 O\n0.430805 0.980170 0.854734 O\n0.746003 0.921682 0.968902 O\n0.858906 0.605750 0.760474 O\n0.097576 0.555117 0.862001 O\n0.513283 0.546291 0.393359 O\n0.894250 0.154724 0.253156 O\n0.646687 0.612868 0.360344 O\n0.752524 0.286343 0.139656 O\n0.441139 0.216080 0.751476 O\n0.190615 0.547200 0.547870 O\n0.380594 0.442081 0.871528 O\n0.380077 0.986717 0.533008 O\n0.722899 0.753997 0.675680 O\n0.809385 0.452800 0.452130 O\n0.401568 0.641094 0.246844 O\n0.902424 0.444883 0.137999 O\n0.035396 0.310337 0.251476 O\n0.519830 0.874565 0.450635 O\n0.923930 0.069195 0.049365 O\n0.942081 0.570552 0.061486 O\n0.625435 0.576070 0.645266 O\n0.500670 0.357255 0.047870 O\n0.952800 0.000670 0.643415 O\n0.598432 0.358906 0.753156 O\n0.193115 0.235575 0.637999 O\n0.452780 0.777101 0.531098 O\n0.345276 0.098432 0.739526 O\n0.499330 0.642745 0.952130 O\n0.569195 0.019830 0.145265 O\n0.189663 0.941139 0.725059 O\n0.857255 0.309385 0.856585 O\n0.558861 0.783920 0.248524 O\n0.112868 0.252524 0.966180 O\n0.070552 0.509066 0.628472 O\n0.057919 0.429448 0.938514 O\n0.652932 0.119923 0.106641 O\n0.929448 0.490934 0.371528 O\n0.735575 0.597576 0.042459 O\n0.964604 0.689663 0.748524 O\n0.578318 0.047220 0.824320 O\n0.283920 0.535396 0.225059 O\n0.347068 0.880077 0.893359 O\n0.264425 0.402424 0.957541 O\n0.619406 0.557919 0.128472 O\n0.806885 0.764425 0.362001 O\n0.480170 0.125435 0.549365 O\n0.654724 0.901568 0.260474 O\n0.277101 0.246003 0.324320 O\n0.786343 0.146687 0.533820 O\n0.009066 0.880594 0.438514 O\n0.247476 0.713657 0.860344 O\n0.047200 0.999330 0.356585 O\n0.046291 0.152932 0.033008 O\n0.421682 0.952780 0.175680 O\n0.213657 0.853313 0.466180 O\n0.887132 0.747476 0.033820 O\n0.105750 0.845276 0.746844 O\n0.716080 0.464604 0.774941 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Ga",
"Re",
"C",
"O"
],
"chemical_system": "C-Ga-O-Re",
"density": 3.1766436491412353,
"density_atomic": 0.057867754858035914,
"volume": 2903.171211880365,
"volume_molar": 10.406729576382943,
"formula_full": "Ga8 Re16 C72 O72",
"formula_reduced": "GaRe2(CO)9",
"formula_anonymous": "AB2C9D9",
"energy": -1408.24469128,
"energy_per_atom": -8.382408876666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1358.78069128,
"band_gap": 2.8405,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003047,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.057000Z",
"spacegroup": 88
},
{
"id": "mp-1194839",
"created_at": "2022-09-04T14:41:17.906079Z",
"structure_string": "P24 Rh8 W16 O120\n1.0\n-0.001173 -0.000000 -9.629372\n0.000000 -13.017582 -0.000000\n-18.419193 6.508791 3.985111\nP Rh W O\n24 8 16 120\ndirect\n0.916267 0.422652 0.266323 P\n0.583733 0.156329 0.733677 P\n0.083733 0.577348 0.733677 P\n0.416267 0.843671 0.266323 P\n0.936625 0.908514 0.274176 P\n0.563375 0.634338 0.725824 P\n0.063375 0.091486 0.725824 P\n0.436625 0.365662 0.274176 P\n0.549741 0.140530 0.230116 P\n0.950259 0.910414 0.769884 P\n0.450259 0.859470 0.769884 P\n0.049741 0.089586 0.230116 P\n0.737084 0.934743 0.507953 P\n0.762916 0.426790 0.492047 P\n0.262916 0.065257 0.492047 P\n0.237084 0.573210 0.507953 P\n0.089383 0.581503 0.228747 P\n0.410617 0.352756 0.771253 P\n0.910617 0.418497 0.771253 P\n0.589383 0.647244 0.228747 P\n0.750000 0.928624 -0.000000 P\n0.250000 0.071376 -0.000000 P\n0.750000 0.431327 0.000000 P\n0.250000 0.568673 0.000000 P\n0.502666 0.257200 0.489827 Rh\n0.997334 0.767373 0.510173 Rh\n0.497334 0.742800 0.510173 Rh\n0.002666 0.232627 0.489827 Rh\n0.496801 0.245664 0.989045 Rh\n0.003199 0.256619 0.010955 Rh\n0.503199 0.754336 0.010955 Rh\n0.996801 0.743381 0.989045 Rh\n0.798529 0.195773 0.618633 W\n0.701471 0.577140 0.381367 W\n0.201471 0.804227 0.381367 W\n0.298529 0.422860 0.618633 W\n0.785276 0.187655 0.123546 W\n0.714724 0.064109 0.876454 W\n0.214724 0.812345 0.876454 W\n0.285276 0.935891 0.123546 W\n0.817331 0.685788 0.122947 W\n0.682669 0.562841 0.877053 W\n0.182669 0.314212 0.877053 W\n0.317331 0.437159 0.122947 W\n0.193437 0.323012 0.371781 W\n0.306563 0.951231 0.628219 W\n0.806563 0.676988 0.628219 W\n0.693437 0.048769 0.371781 W\n0.883452 0.900478 0.534773 O\n0.616548 0.365705 0.465227 O\n0.116548 0.099522 0.465227 O\n0.383452 0.634295 0.534773 O\n0.504263 0.255048 0.277821 O\n0.995737 0.977227 0.722179 O\n0.495737 0.744952 0.722179 O\n0.004263 0.022773 0.277821 O\n0.613809 0.356892 0.967899 O\n0.886191 0.388993 0.032101 O\n0.386191 0.643108 0.032101 O\n0.113809 0.611007 0.967899 O\n0.120135 0.654519 0.309029 O\n0.379865 0.345490 0.690971 O\n0.879865 0.345481 0.690971 O\n0.620135 0.654510 0.309029 O\n0.001727 0.473355 0.222488 O\n0.498273 0.250866 0.777512 O\n0.998273 0.526645 0.777512 O\n0.501727 0.749134 0.222488 O\n0.718839 0.043202 0.569965 O\n0.781161 0.473237 0.430035 O\n0.281161 0.956798 0.430035 O\n0.218839 0.526763 0.569965 O\n0.022329 0.380631 0.316261 O\n0.477671 0.064370 0.683739 O\n0.977671 0.619369 0.683739 O\n0.522329 0.935630 0.316261 O\n0.764690 0.471626 0.934903 O\n0.735310 0.536723 0.065097 O\n0.235310 0.528374 0.065097 O\n0.264690 0.463277 0.934903 O\n0.894751 0.835087 0.194391 O\n0.605249 0.640696 0.805609 O\n0.105249 0.164913 0.805609 O\n0.394751 0.359304 0.194391 O\n0.888536 0.879985 0.021133 O\n0.611464 0.858852 0.978867 O\n0.111464 0.120015 0.978867 O\n0.388536 0.141148 0.021133 O\n0.819176 0.330746 0.205980 O\n0.680824 0.124766 0.794020 O\n0.180824 0.669254 0.794020 O\n0.319176 0.875234 0.205980 O\n0.807089 0.931610 0.307888 O\n0.692911 0.623722 0.692112 O\n0.192911 0.068390 0.692112 O\n0.307089 0.376278 0.307888 O\n0.995239 0.631705 0.178591 O\n0.504761 0.453114 0.821409 O\n0.004761 0.368295 0.821409 O\n0.495239 0.546886 0.178591 O\n0.226949 0.542820 0.204716 O\n0.273051 0.338104 0.795284 O\n0.773051 0.457180 0.795284 O\n0.726949 0.661896 0.204716 O\n0.648453 0.099193 0.284691 O\n0.851547 0.814502 0.715309 O\n0.351547 0.900807 0.715309 O\n0.148453 0.185498 0.284691 O\n0.055166 0.861028 0.314754 O\n0.444834 0.546274 0.685246 O\n0.944834 0.138972 0.685246 O\n0.555166 0.453726 0.314754 O\n0.827845 0.508972 0.305810 O\n0.672155 0.203163 0.694190 O\n0.172155 0.491028 0.694190 O\n0.327845 0.796837 0.305810 O\n0.737128 0.966780 0.438508 O\n0.762872 0.528272 0.561492 O\n0.262872 0.033220 0.561492 O\n0.237128 0.471728 0.438508 O\n0.743068 0.034364 0.065225 O\n0.756932 0.969139 0.934775 O\n0.256932 0.965636 0.934775 O\n0.243068 0.030861 0.065225 O\n0.626540 0.158955 0.175526 O\n0.873460 0.983428 0.824474 O\n0.373460 0.841045 0.824474 O\n0.126540 0.016572 0.175526 O\n0.608996 0.854628 0.486494 O\n0.891004 0.368134 0.513506 O\n0.391004 0.145372 0.513506 O\n0.108996 0.631866 0.486494 O\n0.412583 0.068236 0.197055 O\n0.087417 0.871181 0.802945 O\n0.587417 0.931764 0.802945 O\n0.912583 0.128819 0.197055 O\n0.657840 0.248937 0.568793 O\n0.842160 0.680144 0.431207 O\n0.342160 0.751063 0.431207 O\n0.157840 0.319856 0.568793 O\n0.924331 0.695636 0.060900 O\n0.575669 0.634736 0.939100 O\n0.075669 0.304364 0.939100 O\n0.424331 0.365264 0.060900 O\n0.926305 0.189007 0.562928 O\n0.573695 0.626079 0.437072 O\n0.073695 0.810993 0.437072 O\n0.426305 0.373921 0.562928 O\n0.350450 0.271156 0.410998 O\n0.149550 0.860159 0.589002 O\n0.649550 0.728844 0.589002 O\n0.850450 0.139841 0.410998 O\n0.074339 0.283894 0.419354 O\n0.425661 0.864540 0.580646 O\n0.925661 0.716106 0.580646 O\n0.574339 0.135460 0.419354 O\n0.934784 0.209951 0.086439 O\n0.565216 0.123511 0.913561 O\n0.065216 0.790049 0.913561 O\n0.434784 0.876489 0.086439 O\n0.660382 0.743247 0.089005 O\n0.839618 0.654243 0.910995 O\n0.339618 0.256753 0.910995 O\n0.160382 0.345757 0.089005 O\n0.653597 0.235464 0.065627 O\n0.846403 0.169838 0.934373 O\n0.346403 0.764536 0.934373 O\n0.153597 0.830162 0.065627 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"P",
"Rh",
"W",
"O"
],
"chemical_system": "O-P-Rh-W",
"density": 4.622888702867339,
"density_atomic": 0.07276104882983914,
"volume": 2308.9276845484887,
"volume_molar": 8.276599714888023,
"formula_full": "P24 Rh8 W16 O120",
"formula_reduced": "P3RhW2O15",
"formula_anonymous": "AB2C3D15",
"energy": -1373.2500472799998,
"energy_per_atom": -8.174107424285713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1219.80204728,
"band_gap": 1.5049,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009442,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.909000Z",
"spacegroup": 15
},
{
"id": "mp-667374",
"created_at": "2022-09-04T14:47:40.842838Z",
"structure_string": "Na24 Al24 Si24 O96\n1.0\n5.050179 -8.747167 0.000000\n5.050179 8.747167 0.000000\n0.000000 0.000000 25.070055\nNa Al Si O\n24 24 24 96\ndirect\n0.020736 0.564693 0.035735 Na\n0.526513 0.557991 0.530270 Na\n0.442471 0.960463 0.519644 Na\n0.004444 0.014984 0.028018 Na\n0.435307 0.456043 0.369069 Na\n0.517992 0.557529 0.186311 Na\n0.442009 0.968522 0.863603 Na\n0.979264 0.435307 0.535735 Na\n0.031478 0.473487 0.196936 Na\n0.039537 0.482008 0.852978 Na\n0.557991 0.031478 0.363603 Na\n0.968522 0.526513 0.696936 Na\n0.543957 0.979264 0.702402 Na\n0.456043 0.020736 0.202402 Na\n0.995556 0.985016 0.528018 Na\n0.557529 0.039537 0.019644 Na\n0.482008 0.442471 0.686311 Na\n0.960463 0.517992 0.352978 Na\n0.989460 0.004444 0.194684 Na\n0.010540 0.995556 0.694684 Na\n0.014984 0.010540 0.861351 Na\n0.564693 0.543957 0.869069 Na\n0.985016 0.989460 0.361351 Na\n0.473487 0.442009 0.030270 Na\n0.635301 0.880849 0.258504 Al\n0.707936 0.896851 0.928756 Al\n0.771308 0.673228 0.753237 Al\n0.901920 0.228692 0.419904 Al\n0.880849 0.245548 0.091837 Al\n0.644748 0.314266 0.923918 Al\n0.673228 0.901920 0.586571 Al\n0.669517 0.355252 0.590584 Al\n0.098080 0.771308 0.919904 Al\n0.355252 0.685734 0.423918 Al\n0.188915 0.292064 0.595423 Al\n0.292064 0.103149 0.428756 Al\n0.119151 0.754452 0.591837 Al\n0.103149 0.811085 0.262090 Al\n0.685734 0.330483 0.257251 Al\n0.896851 0.188915 0.762090 Al\n0.811085 0.707936 0.095423 Al\n0.228692 0.326772 0.253237 Al\n0.330483 0.644748 0.090584 Al\n0.326772 0.098080 0.086571 Al\n0.245548 0.364699 0.925170 Al\n0.314266 0.669517 0.757251 Al\n0.754452 0.635301 0.425170 Al\n0.364699 0.119151 0.758504 Al\n0.778220 0.644532 0.969192 Si\n0.338442 0.636296 0.629390 Si\n0.297854 0.661558 0.296056 Si\n0.676100 0.912549 0.131809 Si\n0.912549 0.236449 0.965142 Si\n0.696431 0.898467 0.461296 Si\n0.101533 0.797964 0.794629 Si\n0.323900 0.087451 0.631809 Si\n0.303569 0.101533 0.961296 Si\n0.236449 0.323900 0.798475 Si\n0.355468 0.133687 0.302525 Si\n0.363704 0.702146 0.962723 Si\n0.636296 0.297854 0.462723 Si\n0.898467 0.202036 0.294629 Si\n0.661558 0.363704 0.129390 Si\n0.221780 0.355468 0.469192 Si\n0.763551 0.676100 0.298475 Si\n0.133687 0.778220 0.135859 Si\n0.202036 0.303569 0.127963 Si\n0.797964 0.696431 0.627963 Si\n0.644532 0.866313 0.802525 Si\n0.866313 0.221780 0.635859 Si\n0.702146 0.338442 0.796056 Si\n0.087451 0.763551 0.465142 Si\n0.245081 0.972301 0.803208 O\n0.375994 0.698636 0.690745 O\n0.178129 0.622502 0.608428 O\n0.312757 0.035476 0.020129 O\n0.246321 0.303531 0.528417 O\n0.053160 0.341637 0.463746 O\n0.624006 0.301364 0.190745 O\n0.658363 0.711523 0.797079 O\n0.809318 0.842581 0.595297 O\n0.355066 0.534539 0.459676 O\n0.677358 0.375994 0.857412 O\n0.444373 0.821871 0.275095 O\n0.464910 0.145645 0.459870 O\n0.945751 0.808493 0.294079 O\n0.277281 0.312757 0.186796 O\n0.854355 0.319265 0.793204 O\n0.288477 0.946840 0.130413 O\n0.535090 0.854355 0.959870 O\n0.851477 0.314354 0.263073 O\n0.966736 0.809318 0.761964 O\n0.004820 0.756375 0.091576 O\n0.622502 0.444373 0.441762 O\n0.669814 0.960966 0.193851 O\n0.820527 0.355066 0.626343 O\n0.319265 0.464910 0.626537 O\n0.942790 0.246321 0.695083 O\n0.808493 0.862742 0.127412 O\n0.722719 0.687243 0.686796 O\n0.516888 0.248799 0.091377 O\n0.230981 0.741692 0.449367 O\n0.248799 0.731911 0.924710 O\n0.483112 0.751201 0.591377 O\n0.698636 0.322642 0.524079 O\n0.731911 0.483112 0.758044 O\n0.555627 0.178129 0.775095 O\n0.721607 0.058358 0.092157 O\n0.537124 0.851477 0.429739 O\n0.687243 0.964524 0.520129 O\n0.862742 0.054249 0.960745 O\n0.685646 0.537124 0.596406 O\n0.291152 0.330186 0.860518 O\n0.268089 0.516888 0.258044 O\n0.972301 0.727221 0.636542 O\n0.644934 0.465461 0.959676 O\n0.322642 0.624006 0.357412 O\n0.148523 0.685646 0.763073 O\n0.754919 0.027699 0.303208 O\n0.054249 0.191507 0.794079 O\n0.314354 0.462876 0.096406 O\n0.663249 0.721607 0.258823 O\n0.756375 0.751555 0.924910 O\n0.696469 0.942790 0.861750 O\n0.708848 0.669814 0.360518 O\n0.995180 0.243625 0.591576 O\n0.821871 0.377498 0.108428 O\n0.941642 0.663249 0.425490 O\n0.534539 0.179473 0.293010 O\n0.510711 0.769019 0.116034 O\n0.145645 0.680735 0.293204 O\n0.027699 0.272779 0.136542 O\n0.842581 0.033264 0.428630 O\n0.330186 0.039034 0.693851 O\n0.741692 0.510711 0.282701 O\n0.465461 0.820527 0.793010 O\n0.341637 0.288477 0.297079 O\n0.190682 0.157419 0.095297 O\n0.462876 0.148523 0.929739 O\n0.680735 0.535090 0.126537 O\n0.058358 0.336751 0.925490 O\n0.489289 0.230981 0.616034 O\n0.769019 0.258308 0.949367 O\n0.033264 0.190682 0.261964 O\n0.057210 0.753679 0.195083 O\n0.964524 0.277281 0.353463 O\n0.336751 0.278393 0.758823 O\n0.751555 0.995180 0.758243 O\n0.303531 0.057210 0.361750 O\n0.157419 0.966736 0.928630 O\n0.272779 0.245081 0.969875 O\n0.258308 0.489289 0.782701 O\n0.137258 0.945751 0.460745 O\n0.179473 0.644934 0.126343 O\n0.248445 0.004820 0.258243 O\n0.711523 0.053160 0.630413 O\n0.377498 0.555627 0.941762 O\n0.035476 0.722719 0.853463 O\n0.039034 0.708848 0.527185 O\n0.301364 0.677358 0.024079 O\n0.243625 0.248445 0.424910 O\n0.960966 0.291152 0.027185 O\n0.727221 0.754919 0.469875 O\n0.191507 0.137258 0.627412 O\n0.946840 0.658363 0.963746 O\n0.278393 0.941642 0.592157 O\n0.753679 0.696469 0.028417 O\n0.751201 0.268089 0.424710 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si",
"density": 2.5559689943673964,
"density_atomic": 0.07584899129929608,
"volume": 2214.9272801411553,
"volume_molar": 7.939645151294042,
"formula_full": "Na24 Al24 Si24 O96",
"formula_reduced": "NaAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -1254.82347304,
"energy_per_atom": -7.469187339523809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1188.87147304,
"band_gap": 4.4334,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.397000Z",
"spacegroup": 169
},
{
"id": "mp-648264",
"created_at": "2022-09-04T14:42:05.163417Z",
"structure_string": "Os24 C68 S8 O68\n1.0\n11.421261 0.000000 0.000000\n0.000000 14.796962 0.000000\n0.000000 0.000000 17.706865\nOs C S O\n24 68 8 68\ndirect\n0.037446 0.509644 0.925727 Os\n0.753146 0.090934 0.096606 Os\n0.626290 0.806614 0.105456 Os\n0.545250 0.933022 0.684448 Os\n0.275458 0.568329 0.802967 Os\n0.873710 0.193386 0.605456 Os\n0.976002 0.094207 0.731005 Os\n0.454750 0.433022 0.815552 Os\n0.962554 0.009644 0.574273 Os\n0.126290 0.693386 0.894544 Os\n0.775458 0.931671 0.197033 Os\n0.224542 0.431671 0.302967 Os\n0.246854 0.590934 0.403394 Os\n0.253146 0.409066 0.903394 Os\n0.724542 0.068329 0.697033 Os\n0.023998 0.594207 0.768995 Os\n0.537446 0.990356 0.074273 Os\n0.045250 0.566978 0.315552 Os\n0.373710 0.306614 0.394544 Os\n0.954750 0.066978 0.184448 Os\n0.523998 0.905793 0.231005 Os\n0.746854 0.909066 0.596606 Os\n0.462554 0.490356 0.425727 Os\n0.476002 0.405793 0.268995 Os\n0.128360 0.626604 0.232671 C\n0.437221 0.988280 0.752678 C\n0.345563 0.378738 0.987267 C\n0.631318 0.372337 0.291641 C\n0.895400 0.845633 0.189967 C\n0.117116 0.973192 0.596615 C\n0.382884 0.026808 0.096615 C\n0.066073 0.392800 0.976490 C\n0.654437 0.878738 0.512733 C\n0.031654 0.029115 0.817977 C\n0.447667 0.298979 0.213671 C\n0.947667 0.201021 0.786329 C\n0.986432 0.762141 0.892304 C\n0.552333 0.798979 0.286329 C\n0.513257 0.502506 0.901944 C\n0.566073 0.107200 0.023510 C\n0.518218 0.429144 0.512509 C\n0.131318 0.127663 0.708359 C\n0.741881 0.214305 0.120023 C\n0.986743 0.497494 0.401944 C\n0.055217 0.167984 0.163614 C\n0.206907 0.433721 0.197640 C\n0.882884 0.473192 0.903385 C\n0.173078 0.750924 0.987007 C\n0.826922 0.250924 0.512993 C\n0.018218 0.070856 0.487491 C\n0.968346 0.529115 0.682023 C\n0.062779 0.011720 0.252678 C\n0.481782 0.929144 0.987491 C\n0.617116 0.526808 0.403385 C\n0.433927 0.607200 0.476490 C\n0.937221 0.511720 0.247322 C\n0.013257 0.997494 0.098056 C\n0.444783 0.832016 0.663614 C\n0.371640 0.373396 0.732671 C\n0.468346 0.970885 0.317977 C\n0.701728 0.716617 0.162264 C\n0.241881 0.285695 0.879977 C\n0.944783 0.667984 0.336386 C\n0.258119 0.714305 0.379977 C\n0.486743 0.002506 0.598056 C\n0.298272 0.216617 0.337736 C\n0.871640 0.126604 0.267329 C\n0.013568 0.262141 0.607696 C\n0.154437 0.621262 0.487267 C\n0.793093 0.933721 0.302360 C\n0.673078 0.749076 0.012993 C\n0.604600 0.154367 0.689967 C\n0.486432 0.737859 0.107696 C\n0.052333 0.701021 0.713671 C\n0.326922 0.249076 0.487007 C\n0.628360 0.873396 0.767329 C\n0.513568 0.237859 0.392304 C\n0.868682 0.627663 0.791641 C\n0.798272 0.283383 0.662264 C\n0.293093 0.566279 0.697640 C\n0.933927 0.892800 0.523510 C\n0.395400 0.654367 0.810033 C\n0.845563 0.121262 0.012733 C\n0.981782 0.570856 0.012509 C\n0.368682 0.872337 0.208359 C\n0.706907 0.066279 0.802360 C\n0.201728 0.783383 0.837736 C\n0.562779 0.488280 0.747322 C\n0.758119 0.785695 0.620023 C\n0.104600 0.345633 0.310033 C\n0.555217 0.332016 0.836386 C\n0.531654 0.470885 0.182023 C\n0.243768 0.567640 0.943747 S\n0.117879 0.451206 0.800602 S\n0.256232 0.432360 0.443747 S\n0.882121 0.951206 0.699398 S\n0.743768 0.932360 0.056253 S\n0.382121 0.548794 0.300602 S\n0.756232 0.067640 0.556253 S\n0.617879 0.048794 0.199398 S\n0.125220 0.974924 0.293927 O\n0.066814 0.990322 0.870365 O\n0.625220 0.525076 0.706073 O\n0.594757 0.859270 0.461659 O\n0.773142 0.647674 0.806626 O\n0.204015 0.790501 0.039921 O\n0.882248 0.727958 0.348642 O\n0.795985 0.290501 0.460079 O\n0.943956 0.607618 0.065327 O\n0.550908 0.543511 0.951885 O\n0.433186 0.009678 0.370365 O\n0.733000 0.291489 0.133128 O\n0.273142 0.852326 0.193374 O\n0.027939 0.293477 0.314832 O\n0.069345 0.766282 0.678731 O\n0.726858 0.352326 0.306626 O\n0.675029 0.840173 0.817991 O\n0.449092 0.043511 0.548115 O\n0.961318 0.830855 0.486533 O\n0.972061 0.793477 0.185168 O\n0.430655 0.233718 0.178731 O\n0.094757 0.640730 0.538341 O\n0.905037 0.809485 0.892765 O\n0.594963 0.190515 0.392765 O\n0.556044 0.392382 0.565327 O\n0.288046 0.052041 0.108006 O\n0.472061 0.706523 0.814832 O\n0.461318 0.669145 0.513467 O\n0.905243 0.140730 0.961659 O\n0.566814 0.509678 0.129635 O\n0.711954 0.552041 0.391994 O\n0.324971 0.340173 0.682009 O\n0.056044 0.107618 0.434673 O\n0.211954 0.947959 0.608006 O\n0.788046 0.447959 0.891994 O\n0.692674 0.062412 0.867710 O\n0.807326 0.937588 0.367710 O\n0.233000 0.208511 0.866872 O\n0.192674 0.437588 0.132290 O\n0.094963 0.309485 0.607235 O\n0.038682 0.330855 0.013467 O\n0.538682 0.169145 0.986533 O\n0.307326 0.562412 0.632290 O\n0.617752 0.272042 0.848642 O\n0.374780 0.025076 0.793927 O\n0.527939 0.206523 0.685168 O\n0.295985 0.209499 0.539921 O\n0.405037 0.690515 0.107235 O\n0.569345 0.733718 0.321269 O\n0.117752 0.227958 0.151358 O\n0.226858 0.147674 0.693374 O\n0.824971 0.159827 0.317991 O\n0.443956 0.892382 0.934673 O\n0.267000 0.791489 0.366872 O\n0.243153 0.842011 0.803165 O\n0.933186 0.490322 0.629635 O\n0.050908 0.956489 0.048115 O\n0.382248 0.772042 0.651358 O\n0.949092 0.456489 0.451885 O\n0.743153 0.657989 0.196835 O\n0.767000 0.708511 0.633128 O\n0.175029 0.659827 0.182009 O\n0.405243 0.359270 0.038341 O\n0.874780 0.474924 0.206073 O\n0.256847 0.157989 0.303165 O\n0.704015 0.709499 0.960079 O\n0.930655 0.266282 0.821269 O\n0.756847 0.342011 0.696835 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Os",
"C",
"S",
"O"
],
"chemical_system": "C-O-Os-S",
"density": 3.7327129732412785,
"density_atomic": 0.05614110945435297,
"volume": 2992.4595654205386,
"volume_molar": 10.726793286649354,
"formula_full": "Os24 C68 S8 O68",
"formula_reduced": "Os6C17S2O17",
"formula_anonymous": "A2B6C17D17",
"energy": -1422.3301649,
"energy_per_atom": -8.466250981547619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1371.5901649,
"band_gap": 2.0941,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001284,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.021000Z",
"spacegroup": 19
},
{
"id": "mp-867049",
"created_at": "2022-09-04T14:41:53.847395Z",
"structure_string": "Ti26 Si62 Ni80\n1.0\n8.591533 -14.880972 0.000000\n8.591533 14.880972 0.000000\n0.000000 0.000000 7.881083\nTi Si Ni\n26 62 80\ndirect\n0.000000 0.000000 0.328489 Ti\n0.000000 0.000000 0.671511 Ti\n0.270163 0.000000 0.305472 Ti\n0.729837 0.000000 0.305472 Ti\n0.000000 0.270163 0.305472 Ti\n0.729837 0.729837 0.305472 Ti\n0.270163 0.270163 0.305472 Ti\n0.000000 0.729837 0.305472 Ti\n0.270163 0.000000 0.694528 Ti\n0.729837 0.729837 0.694528 Ti\n0.000000 0.270163 0.694528 Ti\n0.000000 0.729837 0.694528 Ti\n0.270163 0.270163 0.694528 Ti\n0.729837 0.000000 0.694528 Ti\n0.576884 0.153769 0.500000 Ti\n0.423116 0.846231 0.500000 Ti\n0.846231 0.423116 0.500000 Ti\n0.576884 0.423116 0.500000 Ti\n0.423116 0.576884 0.500000 Ti\n0.153769 0.576884 0.500000 Ti\n0.243787 0.487574 0.000000 Ti\n0.756213 0.512426 0.000000 Ti\n0.512426 0.756213 0.000000 Ti\n0.243787 0.756213 0.000000 Ti\n0.756213 0.243787 0.000000 Ti\n0.487574 0.243787 0.000000 Ti\n0.605622 0.211243 0.182267 Si\n0.394378 0.788757 0.182267 Si\n0.788757 0.394378 0.182267 Si\n0.605622 0.394378 0.182267 Si\n0.394378 0.605622 0.182267 Si\n0.211243 0.605622 0.182267 Si\n0.394378 0.788757 0.817733 Si\n0.394378 0.605622 0.817733 Si\n0.211243 0.605622 0.817733 Si\n0.788757 0.394378 0.817733 Si\n0.605622 0.394378 0.817733 Si\n0.605622 0.211243 0.817733 Si\n0.177842 0.355683 0.234374 Si\n0.822158 0.644317 0.234374 Si\n0.644317 0.822158 0.234374 Si\n0.177842 0.822158 0.234374 Si\n0.822158 0.177842 0.234374 Si\n0.355683 0.177842 0.234374 Si\n0.822158 0.644317 0.765626 Si\n0.822158 0.177842 0.765626 Si\n0.355683 0.177842 0.765626 Si\n0.644317 0.822158 0.765626 Si\n0.177842 0.822158 0.765626 Si\n0.177842 0.355683 0.765626 Si\n0.127999 0.412165 0.500000 Si\n0.872001 0.587835 0.500000 Si\n0.587835 0.715834 0.500000 Si\n0.284166 0.872001 0.500000 Si\n0.715834 0.127999 0.500000 Si\n0.412165 0.284166 0.500000 Si\n0.715834 0.587835 0.500000 Si\n0.872001 0.284166 0.500000 Si\n0.412165 0.127999 0.500000 Si\n0.587835 0.872001 0.500000 Si\n0.127999 0.715834 0.500000 Si\n0.284166 0.412165 0.500000 Si\n0.500000 0.000000 0.260315 Si\n0.000000 0.500000 0.260315 Si\n0.500000 0.500000 0.260315 Si\n0.500000 0.000000 0.739685 Si\n0.500000 0.500000 0.739685 Si\n0.000000 0.500000 0.739685 Si\n0.385672 0.000000 0.000000 Si\n0.614328 0.000000 0.000000 Si\n0.000000 0.385672 0.000000 Si\n0.614328 0.614328 0.000000 Si\n0.385672 0.385672 0.000000 Si\n0.000000 0.614328 0.000000 Si\n0.160026 0.000000 0.000000 Si\n0.839974 0.000000 0.000000 Si\n0.000000 0.160026 0.000000 Si\n0.839974 0.839974 0.000000 Si\n0.160026 0.160026 0.000000 Si\n0.000000 0.839974 0.000000 Si\n0.144625 0.000000 0.500000 Si\n0.855375 0.000000 0.500000 Si\n0.000000 0.144625 0.500000 Si\n0.855375 0.855375 0.500000 Si\n0.144625 0.144625 0.500000 Si\n0.000000 0.855375 0.500000 Si\n0.333333 0.666667 0.500000 Si\n0.666667 0.333333 0.500000 Si\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.084585 0.318794 0.000000 Ni\n0.915415 0.681206 0.000000 Ni\n0.681206 0.765792 0.000000 Ni\n0.234208 0.915415 0.000000 Ni\n0.765792 0.084585 0.000000 Ni\n0.318794 0.234208 0.000000 Ni\n0.765792 0.681206 0.000000 Ni\n0.915415 0.234208 0.000000 Ni\n0.318794 0.084585 0.000000 Ni\n0.681206 0.915415 0.000000 Ni\n0.084585 0.765792 0.000000 Ni\n0.234208 0.318794 0.000000 Ni\n0.089307 0.178614 0.238685 Ni\n0.910693 0.821386 0.238685 Ni\n0.821386 0.910693 0.238685 Ni\n0.089307 0.910693 0.238685 Ni\n0.910693 0.089307 0.238685 Ni\n0.178614 0.089307 0.238685 Ni\n0.910693 0.821386 0.761315 Ni\n0.910693 0.089307 0.761315 Ni\n0.178614 0.089307 0.761315 Ni\n0.821386 0.910693 0.761315 Ni\n0.089307 0.910693 0.761315 Ni\n0.089307 0.178614 0.761315 Ni\n0.105449 0.446644 0.224423 Ni\n0.894551 0.553356 0.224423 Ni\n0.553356 0.658805 0.224423 Ni\n0.341195 0.894551 0.224423 Ni\n0.658805 0.105449 0.224423 Ni\n0.446644 0.341195 0.224423 Ni\n0.658805 0.553356 0.775577 Ni\n0.894551 0.341195 0.775577 Ni\n0.446644 0.105449 0.775577 Ni\n0.553356 0.894551 0.775577 Ni\n0.105449 0.658805 0.775577 Ni\n0.341195 0.446644 0.775577 Ni\n0.894551 0.553356 0.775577 Ni\n0.105449 0.446644 0.775577 Ni\n0.446644 0.341195 0.775577 Ni\n0.658805 0.105449 0.775577 Ni\n0.341195 0.894551 0.775577 Ni\n0.553356 0.658805 0.775577 Ni\n0.341195 0.446644 0.224423 Ni\n0.105449 0.658805 0.224423 Ni\n0.553356 0.894551 0.224423 Ni\n0.446644 0.105449 0.224423 Ni\n0.894551 0.341195 0.224423 Ni\n0.658805 0.553356 0.224423 Ni\n0.543393 0.086786 0.000000 Ni\n0.456607 0.913214 0.000000 Ni\n0.913214 0.456607 0.000000 Ni\n0.543393 0.456607 0.000000 Ni\n0.456607 0.543393 0.000000 Ni\n0.086786 0.543393 0.000000 Ni\n0.419406 0.000000 0.500000 Ni\n0.580594 0.000000 0.500000 Ni\n0.000000 0.419406 0.500000 Ni\n0.580594 0.580594 0.500000 Ni\n0.419406 0.419406 0.500000 Ni\n0.000000 0.580594 0.500000 Ni\n0.262298 0.524596 0.344789 Ni\n0.737702 0.475404 0.344789 Ni\n0.475404 0.737702 0.344789 Ni\n0.262298 0.737702 0.344789 Ni\n0.737702 0.262298 0.344789 Ni\n0.524596 0.262298 0.344789 Ni\n0.737702 0.475404 0.655211 Ni\n0.737702 0.262298 0.655211 Ni\n0.524596 0.262298 0.655211 Ni\n0.475404 0.737702 0.655211 Ni\n0.262298 0.737702 0.655211 Ni\n0.262298 0.524596 0.655211 Ni\n0.142293 0.284586 0.500000 Ni\n0.857707 0.715414 0.500000 Ni\n0.715414 0.857707 0.500000 Ni\n0.142293 0.857707 0.500000 Ni\n0.857707 0.142293 0.500000 Ni\n0.284586 0.142293 0.500000 Ni\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Ti",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Ti",
"density": 6.3294622454457,
"density_atomic": 0.08336647195407487,
"volume": 2015.1986291629116,
"volume_molar": 7.223696312010771,
"formula_full": "Ti26 Si62 Ni80",
"formula_reduced": "Ti13Si31Ni40",
"formula_anonymous": "A13B31C40",
"energy": -1121.69496589,
"energy_per_atom": -6.676755749345238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1121.69496589,
"band_gap": 0.0512000000000014,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0614471,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.369000Z",
"spacegroup": 191
},
{
"id": "mp-1213396",
"created_at": "2022-09-04T14:45:59.956607Z",
"structure_string": "K24 Ga24 Ge24 O96\n1.0\n0.000000 0.000000 -8.789124\n-9.451705 -16.370833 0.000000\n-9.451705 16.370833 0.000000\nK Ga Ge O\n24 24 24 96\ndirect\n0.983510 0.995991 0.525579 K\n0.983510 0.529588 0.004009 K\n0.483510 0.004009 0.474421 K\n0.983510 0.474421 0.470412 K\n0.483510 0.470412 0.995991 K\n0.483510 0.525579 0.529588 K\n0.983353 0.666667 0.333333 K\n0.483353 0.333333 0.666667 K\n0.980530 0.802526 0.133657 K\n0.980530 0.331131 0.197474 K\n0.480530 0.197474 0.866343 K\n0.980530 0.866343 0.668869 K\n0.480530 0.668869 0.802526 K\n0.480530 0.133657 0.331131 K\n0.476319 0.666667 0.333333 K\n0.976319 0.333333 0.666667 K\n0.979995 0.669479 0.855693 K\n0.979995 0.186214 0.330521 K\n0.479995 0.330521 0.144307 K\n0.979995 0.144307 0.813786 K\n0.479995 0.813786 0.669479 K\n0.479995 0.855693 0.186214 K\n0.993304 -0.000000 0.000000 K\n0.493304 -0.000000 0.000000 K\n0.685673 0.502268 0.824530 Ga\n0.685673 0.322263 0.497732 Ga\n0.185673 0.497732 0.175470 Ga\n0.685673 0.175470 0.677737 Ga\n0.185673 0.677737 0.502268 Ga\n0.185673 0.824530 0.322263 Ga\n0.685215 0.652788 0.165087 Ga\n0.685215 0.512299 0.347212 Ga\n0.185215 0.347212 0.834913 Ga\n0.685215 0.834913 0.487701 Ga\n0.185215 0.487701 0.652788 Ga\n0.185215 0.165087 0.512299 Ga\n0.788877 0.669036 0.669760 Ga\n0.788877 0.000724 0.330964 Ga\n0.288877 0.330964 0.330240 Ga\n0.788877 0.330240 0.999276 Ga\n0.288877 0.999276 0.669036 Ga\n0.288877 0.669760 0.000724 Ga\n0.662866 0.831110 0.993279 Ga\n0.662866 0.162169 0.168890 Ga\n0.162866 0.168890 0.006721 Ga\n0.662866 0.006721 0.837831 Ga\n0.162866 0.837831 0.831110 Ga\n0.162866 0.993279 0.162169 Ga\n0.802262 0.824926 0.319486 Ge\n0.802262 0.494560 0.175074 Ge\n0.302262 0.175074 0.680514 Ge\n0.802262 0.680514 0.505440 Ge\n0.302262 0.505440 0.824926 Ge\n0.302262 0.319486 0.494560 Ge\n0.779689 0.992724 0.158595 Ge\n0.779689 0.165871 0.007276 Ge\n0.279689 0.007276 0.841405 Ge\n0.779689 0.841405 0.834129 Ge\n0.279689 0.834129 0.992724 Ge\n0.279689 0.158595 0.165871 Ge\n0.687752 0.667426 0.003618 Ge\n0.687752 0.336192 0.332574 Ge\n0.187752 0.332574 0.996382 Ge\n0.687752 0.996382 0.663808 Ge\n0.187752 0.663808 0.667426 Ge\n0.187752 0.003618 0.336192 Ge\n0.801245 0.493118 0.656366 Ge\n0.801245 0.163248 0.506882 Ge\n0.301245 0.506882 0.343634 Ge\n0.801245 0.343634 0.836752 Ge\n0.301245 0.836752 0.493118 Ge\n0.301245 0.656366 0.163248 Ge\n0.766769 0.738427 0.978372 O\n0.766769 0.239944 0.261573 O\n0.266769 0.261573 0.021628 O\n0.766769 0.021628 0.760056 O\n0.266769 0.760056 0.738427 O\n0.266769 0.978372 0.239944 O\n0.749487 0.567299 0.932406 O\n0.749487 0.365107 0.432701 O\n0.249487 0.432701 0.067594 O\n0.749487 0.067594 0.634893 O\n0.249487 0.634893 0.567299 O\n0.249487 0.932406 0.365107 O\n0.763291 0.692698 0.100466 O\n0.763291 0.407769 0.307302 O\n0.263291 0.307302 0.899534 O\n0.763291 0.899534 0.592231 O\n0.263291 0.592231 0.692698 O\n0.263291 0.100466 0.407769 O\n0.709058 0.565947 0.637506 O\n0.709058 0.071559 0.434053 O\n0.209058 0.434053 0.362494 O\n0.709058 0.362494 0.928441 O\n0.209058 0.928441 0.565947 O\n0.209058 0.637506 0.071559 O\n0.701784 0.731255 0.274682 O\n0.701784 0.543428 0.268745 O\n0.201784 0.268745 0.725318 O\n0.701784 0.725318 0.456572 O\n0.201784 0.456572 0.731255 O\n0.201784 0.274682 0.543428 O\n0.965798 0.950642 0.141299 O\n0.965798 0.190657 0.049358 O\n0.465798 0.049358 0.858701 O\n0.965798 0.858701 0.809343 O\n0.465798 0.809343 0.950642 O\n0.465798 0.141299 0.190657 O\n0.720487 0.737964 0.775837 O\n0.720487 0.037873 0.262036 O\n0.220487 0.262036 0.224163 O\n0.720487 0.224163 0.962128 O\n0.220487 0.962128 0.737964 O\n0.220487 0.775837 0.037873 O\n0.772016 0.874064 0.939496 O\n0.772016 0.065432 0.125936 O\n0.272016 0.125936 0.060504 O\n0.772016 0.060504 0.934568 O\n0.272016 0.934568 0.874064 O\n0.272016 0.939496 0.065432 O\n0.805128 0.865620 0.426182 O\n0.805128 0.560561 0.134380 O\n0.305128 0.134380 0.573818 O\n0.805128 0.573818 0.439439 O\n0.305128 0.439439 0.865620 O\n0.305128 0.426182 0.560561 O\n0.986715 0.469569 0.613470 O\n0.986715 0.143901 0.530431 O\n0.486715 0.530431 0.386530 O\n0.986715 0.386530 0.856099 O\n0.486715 0.856099 0.469569 O\n0.486715 0.613470 0.143901 O\n0.992991 0.664567 0.680330 O\n0.992991 0.015762 0.335433 O\n0.492991 0.335433 0.319670 O\n0.992991 0.319670 0.984238 O\n0.492991 0.984238 0.664567 O\n0.492991 0.680330 0.015762 O\n0.651011 0.911072 0.102174 O\n0.651011 0.191102 0.088928 O\n0.151011 0.088928 0.897826 O\n0.651011 0.897826 0.808898 O\n0.151011 0.808898 0.911072 O\n0.151011 0.102174 0.191102 O\n0.811947 0.529337 0.762594 O\n0.811947 0.233257 0.470663 O\n0.311947 0.470663 0.237406 O\n0.811947 0.237406 0.766743 O\n0.311947 0.766743 0.529337 O\n0.311947 0.762594 0.233257 O\n0.697012 0.400350 0.607834 O\n0.697012 0.207484 0.599650 O\n0.197012 0.599650 0.392166 O\n0.697012 0.392166 0.792516 O\n0.197012 0.792516 0.400350 O\n0.197012 0.607834 0.207484 O\n0.989944 0.803895 0.279629 O\n0.989944 0.475735 0.196105 O\n0.489944 0.196105 0.720371 O\n0.989944 0.720371 0.524265 O\n0.489944 0.524265 0.803895 O\n0.489944 0.279629 0.475735 O\n0.717188 0.895743 0.295083 O\n0.717188 0.399340 0.104257 O\n0.217188 0.104257 0.704917 O\n0.717188 0.704917 0.600660 O\n0.217188 0.600660 0.895743 O\n0.217188 0.295083 0.399340 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"K",
"Ga",
"Ge",
"O"
],
"chemical_system": "Ga-Ge-K-O",
"density": 3.596520987125659,
"density_atomic": 0.06176646659287875,
"volume": 2719.92246387248,
"volume_molar": 9.749854722456005,
"formula_full": "K24 Ga24 Ge24 O96",
"formula_reduced": "KGaGeO4",
"formula_anonymous": "ABCD4",
"energy": -1064.02826142,
"energy_per_atom": -6.333501556071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -998.0762614200002,
"band_gap": 3.197,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.209000Z",
"spacegroup": 173
},
{
"id": "mp-1197607",
"created_at": "2022-09-04T14:43:23.702231Z",
"structure_string": "K36 Al12 P24 O96\n1.0\n0.000000 9.959456 0.000000\n-0.000092 0.000000 13.695336\n20.206267 0.000000 -3.766343\nK Al P O\n36 12 24 96\ndirect\n0.328722 0.579230 0.287848 K\n0.828722 0.920770 0.712152 K\n0.671278 0.420770 0.712152 K\n0.171278 0.079230 0.287848 K\n0.051860 0.678579 0.420101 K\n0.551860 0.821421 0.579899 K\n0.948140 0.321421 0.579899 K\n0.448140 0.178579 0.420101 K\n0.927734 0.660346 0.233672 K\n0.427734 0.839654 0.766328 K\n0.072266 0.339654 0.766328 K\n0.572266 0.160346 0.233672 K\n0.835317 0.575489 0.551450 K\n0.335317 0.924511 0.448550 K\n0.164683 0.424511 0.448550 K\n0.664683 0.075489 0.551450 K\n0.657499 0.743509 0.370485 K\n0.157499 0.756491 0.629515 K\n0.342501 0.256491 0.629515 K\n0.842501 0.243509 0.370485 K\n0.823747 0.606721 0.054441 K\n0.323747 0.893279 0.945559 K\n0.176253 0.393279 0.945559 K\n0.676253 0.106721 0.054441 K\n0.837369 0.927424 0.212994 K\n0.337369 0.572576 0.787006 K\n0.162631 0.072576 0.787006 K\n0.662631 0.427424 0.212994 K\n0.560444 0.792989 0.058616 K\n0.060444 0.707011 0.941384 K\n0.439556 0.207011 0.941384 K\n0.939556 0.292989 0.058616 K\n0.201338 0.766730 0.116974 K\n0.701338 0.733270 0.883026 K\n0.798662 0.233270 0.883026 K\n0.298662 0.266730 0.116974 K\n0.424567 0.528417 0.089384 Al\n0.924567 0.971583 0.910616 Al\n0.575433 0.471583 0.910616 Al\n0.075433 0.028417 0.089384 Al\n0.436338 0.889160 0.248499 Al\n0.936338 0.610840 0.751501 Al\n0.563662 0.110840 0.751501 Al\n0.063662 0.389160 0.248499 Al\n0.936582 0.944943 0.404585 Al\n0.436582 0.555057 0.595415 Al\n0.063418 0.055057 0.595415 Al\n0.563418 0.444943 0.404585 Al\n0.150423 0.834651 0.298186 P\n0.650423 0.665349 0.701814 P\n0.849577 0.165349 0.701814 P\n0.349577 0.334651 0.298186 P\n0.913628 0.860138 0.533936 P\n0.413628 0.639862 0.466064 P\n0.086372 0.139862 0.466064 P\n0.586372 0.360138 0.533936 P\n0.920478 0.191706 0.187296 P\n0.420478 0.308294 0.812704 P\n0.079522 0.808294 0.812704 P\n0.579522 0.691706 0.187296 P\n0.353152 0.606878 0.956575 P\n0.853152 0.893122 0.043425 P\n0.646848 0.393122 0.043425 P\n0.146848 0.106878 0.956575 P\n0.847408 0.491244 0.356557 P\n0.347408 0.008756 0.643443 P\n0.152592 0.508756 0.643443 P\n0.652592 0.991244 0.356557 P\n0.358486 0.009853 0.134508 P\n0.858486 0.490147 0.865492 P\n0.641514 0.990147 0.865492 P\n0.141514 0.509853 0.134508 P\n0.298590 0.879929 0.301378 O\n0.798590 0.620071 0.698622 O\n0.701410 0.120071 0.698622 O\n0.201410 0.379929 0.301378 O\n0.153694 0.727555 0.308338 O\n0.653694 0.772445 0.691662 O\n0.846306 0.272445 0.691662 O\n0.346306 0.227555 0.308338 O\n0.080528 0.850900 0.235110 O\n0.580528 0.649100 0.764890 O\n0.919472 0.149100 0.764890 O\n0.419472 0.350900 0.235110 O\n0.082100 0.901401 0.360684 O\n0.582100 0.598599 0.639316 O\n0.917900 0.098599 0.639316 O\n0.417900 0.401401 0.360684 O\n0.788621 0.903247 0.570879 O\n0.288621 0.596753 0.429121 O\n0.211379 0.096753 0.429121 O\n0.711379 0.403247 0.570879 O\n0.951870 0.755596 0.542828 O\n0.451870 0.744404 0.457172 O\n0.048130 0.244404 0.457172 O\n0.548130 0.255596 0.542828 O\n0.897055 0.859199 0.456608 O\n0.397055 0.640801 0.543392 O\n0.102945 0.140801 0.543392 O\n0.602945 0.359199 0.456608 O\n0.040001 0.931244 0.554715 O\n0.540001 0.568756 0.445285 O\n0.959999 0.068756 0.445285 O\n0.459999 0.431244 0.554715 O\n0.930677 0.134354 0.243821 O\n0.430677 0.365646 0.756179 O\n0.069323 0.865646 0.756179 O\n0.569323 0.634354 0.243821 O\n0.957632 0.123336 0.117892 O\n0.457632 0.376664 0.882108 O\n0.042368 0.876664 0.882108 O\n0.542368 0.623336 0.117892 O\n0.783863 0.237592 0.178100 O\n0.283863 0.262408 0.821900 O\n0.216137 0.762408 0.821900 O\n0.716137 0.737592 0.178100 O\n0.034538 0.275770 0.193918 O\n0.534538 0.224230 0.806082 O\n0.965462 0.724230 0.806082 O\n0.465462 0.775770 0.193918 O\n0.242921 0.565834 0.907786 O\n0.742921 0.934166 0.092214 O\n0.757079 0.434166 0.092214 O\n0.257079 0.065834 0.907786 O\n0.359261 0.539610 0.011591 O\n0.859261 0.960390 0.988409 O\n0.640739 0.460390 0.988409 O\n0.140739 0.039610 0.011591 O\n0.496513 0.590710 0.920175 O\n0.996513 0.909290 0.079825 O\n0.503487 0.409290 0.079825 O\n0.003487 0.090710 0.920175 O\n0.336371 0.715474 0.988748 O\n0.836371 0.784526 0.011252 O\n0.663629 0.284526 0.011252 O\n0.163629 0.215474 0.988748 O\n0.841231 0.595744 0.341150 O\n0.341231 0.904256 0.658850 O\n0.158769 0.404256 0.658850 O\n0.658769 0.095744 0.341150 O\n0.701608 0.441855 0.350604 O\n0.201608 0.058145 0.649396 O\n0.298392 0.558145 0.649396 O\n0.798392 0.941855 0.350604 O\n0.911603 0.484705 0.422841 O\n0.411603 0.015295 0.577159 O\n0.088397 0.515295 0.577159 O\n0.588397 0.984705 0.422841 O\n0.921764 0.418699 0.298479 O\n0.421764 0.081301 0.701521 O\n0.078236 0.581301 0.701521 O\n0.578236 0.918699 0.298479 O\n0.406308 0.986376 0.204319 O\n0.906308 0.513624 0.795681 O\n0.593692 0.013624 0.795681 O\n0.093692 0.486376 0.204319 O\n0.440818 0.096820 0.119559 O\n0.940818 0.403180 0.880441 O\n0.559182 0.903180 0.880441 O\n0.059182 0.596820 0.119559 O\n0.206400 0.044596 0.148474 O\n0.706400 0.455404 0.851526 O\n0.793600 0.955404 0.851526 O\n0.293600 0.544596 0.148474 O\n0.359022 0.915684 0.082120 O\n0.859022 0.584316 0.917880 O\n0.640978 0.084316 0.917880 O\n0.140978 0.415684 0.082120 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"K",
"Al",
"P",
"O"
],
"chemical_system": "Al-K-O-P",
"density": 2.416394495634973,
"density_atomic": 0.06095585527388476,
"volume": 2756.092901086338,
"volume_molar": 9.879511546415882,
"formula_full": "K36 Al12 P24 O96",
"formula_reduced": "K3Al(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -1167.26852606,
"energy_per_atom": -6.948026940833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1101.31652606,
"band_gap": 4.5246,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0052746,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.862000Z",
"spacegroup": 14
},
{
"id": "mp-1201038",
"created_at": "2022-09-04T14:40:31.167918Z",
"structure_string": "K4 Na4 Al24 Si24 H16 O96\n1.0\n5.182626 -0.000017 -0.490040\n0.000210 18.077672 0.001609\n-0.031131 0.000008 19.890393\nK Na Al Si H O\n4 4 24 24 16 96\ndirect\n0.999912 0.451476 0.750016 K\n0.000007 0.045776 0.250040 K\n0.499919 0.801180 0.250066 K\n0.999963 0.952286 0.750039 K\n0.499622 0.213789 0.750198 Na\n0.499785 0.288263 0.250094 Na\n0.499545 0.710676 0.750201 Na\n0.999955 0.559945 0.250063 Na\n0.250338 0.456732 0.499723 Al\n0.464595 0.369238 0.637169 Al\n0.749553 0.456749 0.000369 Al\n0.535364 0.369320 0.862907 Al\n0.754510 0.043174 0.499286 Al\n0.538543 0.131644 0.361557 Al\n0.245357 0.043201 0.000799 Al\n0.461391 0.131644 0.138505 Al\n0.750338 0.208053 0.498647 Al\n0.249567 0.208073 0.001426 Al\n0.254018 0.292410 0.499520 Al\n0.745902 0.292424 0.000559 Al\n0.252937 0.956373 0.502326 Al\n0.468259 0.868856 0.638949 Al\n0.746985 0.956406 0.997768 Al\n0.531672 0.868926 0.861157 Al\n0.752337 0.542214 0.497670 Al\n0.542685 0.627547 0.360348 Al\n0.247598 0.542229 0.002447 Al\n0.457217 0.627536 0.139743 Al\n0.753629 0.706334 0.498705 Al\n0.246250 0.706364 0.001403 Al\n0.259065 0.791042 0.501279 Al\n0.740823 0.791062 0.998833 Al\n0.461500 0.035525 0.638210 Si\n0.538351 0.035579 0.861867 Si\n0.542177 0.463854 0.359826 Si\n0.457665 0.463843 0.140257 Si\n0.983862 0.284293 0.638303 Si\n0.949898 0.122303 0.637480 Si\n0.016124 0.284354 0.861787 Si\n0.049950 0.122342 0.862597 Si\n0.020331 0.216653 0.359976 Si\n0.052898 0.378612 0.360588 Si\n0.979584 0.216649 0.140102 Si\n0.946903 0.378595 0.139502 Si\n0.460777 0.535130 0.636868 Si\n0.539070 0.535194 0.863223 Si\n0.547997 0.965014 0.363523 Si\n0.451901 0.965024 0.136565 Si\n0.987453 0.783539 0.638906 Si\n0.949517 0.621716 0.636845 Si\n0.012486 0.783604 0.861215 Si\n0.050335 0.621761 0.863263 Si\n0.023629 0.712656 0.361231 Si\n0.059636 0.876730 0.364246 Si\n0.976268 0.712658 0.138883 Si\n0.940264 0.876732 0.135858 Si\n0.363472 0.171288 0.554775 H\n0.636530 0.171287 0.945376 H\n0.637004 0.327445 0.439662 H\n0.362955 0.327421 0.060465 H\n0.874337 0.425598 0.566414 H\n0.125540 0.425642 0.933674 H\n0.127991 0.071644 0.431194 H\n0.871939 0.071663 0.068905 H\n0.367758 0.669893 0.554806 H\n0.632163 0.669909 0.945356 H\n0.649444 0.829755 0.449059 H\n0.350408 0.829791 0.051043 H\n0.880612 0.927974 0.571196 H\n0.119295 0.927988 0.928922 H\n0.128999 0.573244 0.431439 H\n0.870902 0.573226 0.068675 H\n0.463994 0.028902 0.555774 O\n0.377263 0.374476 0.549928 O\n0.455939 0.217154 0.548528 O\n0.408522 0.457017 0.671572 O\n0.249110 0.096894 0.661449 O\n0.746645 0.066513 0.670345 O\n0.535877 0.028938 0.944299 O\n0.622630 0.374508 0.950155 O\n0.544010 0.217163 0.951540 O\n0.591419 0.457099 0.828513 O\n0.750688 0.096970 0.838628 O\n0.253187 0.066558 0.829727 O\n0.539057 0.471431 0.442372 O\n0.628536 0.125374 0.448648 O\n0.546662 0.282269 0.449562 O\n0.590288 0.043205 0.327917 O\n0.747805 0.399647 0.338067 O\n0.250371 0.436671 0.327568 O\n0.460821 0.471440 0.057710 O\n0.371364 0.125386 0.051417 O\n0.453277 0.282265 0.050505 O\n0.409575 0.043209 0.172163 O\n0.252012 0.399627 0.162004 O\n0.749427 0.436644 0.172512 O\n0.969374 0.274827 0.555325 O\n0.895983 0.124309 0.555567 O\n0.953344 0.469342 0.548660 O\n0.900983 0.203691 0.670402 O\n0.789987 0.348298 0.658954 O\n0.272736 0.302252 0.672603 O\n0.030611 0.274866 0.944758 O\n0.103855 0.124334 0.944510 O\n0.046525 0.469380 0.951428 O\n0.098938 0.203740 0.829687 O\n0.210056 0.348330 0.841104 O\n0.727269 0.302332 0.827491 O\n0.033771 0.226103 0.442963 O\n0.111355 0.376307 0.442439 O\n0.049259 0.028346 0.449871 O\n0.106853 0.297154 0.328021 O\n0.212837 0.152088 0.339703 O\n0.730779 0.198657 0.326125 O\n0.966151 0.226111 0.057109 O\n0.888509 0.376308 0.057648 O\n0.950622 0.028374 0.050203 O\n0.892972 0.297123 0.172057 O\n0.787131 0.152051 0.160347 O\n0.269160 0.198658 0.173947 O\n0.462642 0.528360 0.554385 O\n0.380928 0.873925 0.551859 O\n0.460642 0.715835 0.549203 O\n0.412078 0.957053 0.672773 O\n0.249445 0.596731 0.660391 O\n0.746124 0.565750 0.669441 O\n0.537226 0.528398 0.945705 O\n0.618968 0.873965 0.948247 O\n0.539267 0.715861 0.950906 O\n0.587857 0.957115 0.827310 O\n0.750361 0.596825 0.839722 O\n0.253701 0.565807 0.830653 O\n0.543138 0.971108 0.445779 O\n0.625041 0.624481 0.447982 O\n0.555184 0.783406 0.451037 O\n0.611747 0.540828 0.325099 O\n0.766634 0.906084 0.340286 O\n0.268201 0.930577 0.330969 O\n0.456730 0.971125 0.054308 O\n0.374838 0.624494 0.052124 O\n0.444682 0.783438 0.049090 O\n0.388117 0.540806 0.174985 O\n0.233274 0.906084 0.159809 O\n0.731701 0.930585 0.169124 O\n0.974406 0.773569 0.555991 O\n0.894774 0.623366 0.555002 O\n0.958182 0.970742 0.551304 O\n0.901927 0.702926 0.670443 O\n0.794786 0.848088 0.659373 O\n0.276153 0.801356 0.673689 O\n0.025512 0.773613 0.944127 O\n0.105076 0.623396 0.945108 O\n0.041714 0.970767 0.948787 O\n0.098074 0.702987 0.829679 O\n0.205188 0.848138 0.840738 O\n0.723779 0.801417 0.826434 O\n0.042152 0.722050 0.444289 O\n0.112033 0.874401 0.445959 O\n0.049099 0.529722 0.449292 O\n0.096199 0.795057 0.330897 O\n0.215766 0.648677 0.338140 O\n0.737501 0.693832 0.326869 O\n0.957727 0.722067 0.055823 O\n0.887839 0.874427 0.054143 O\n0.950775 0.529716 0.050801 O\n0.903680 0.795051 0.169201 O\n0.784124 0.648665 0.161961 O\n0.262414 0.693826 0.173234 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-K-Na-O-Si",
"density": 2.7823694671022623,
"density_atomic": 0.09016496567026899,
"volume": 1863.2514164578265,
"volume_molar": 6.679025179272864,
"formula_full": "K4 Na4 Al24 Si24 H16 O96",
"formula_reduced": "KNaAl6Si6(HO6)4",
"formula_anonymous": "ABC4D6E6F24",
"energy": -1261.96551061,
"energy_per_atom": -7.511699467916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.01351061,
"band_gap": 4.7898000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.045000Z",
"spacegroup": 3
}
]
}