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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=10236",
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"results": [
{
"id": "mp-684034",
"created_at": "2022-09-04T14:47:36.713791Z",
"structure_string": "Ba84 Cd16 Sb72\n1.0\n9.231220 -9.668858 0.000000\n9.231220 9.668858 0.000000\n0.000000 0.000000 37.836663\nBa Cd Sb\n84 16 72\ndirect\n0.895485 0.104515 0.377817 Ba\n0.767514 0.892671 0.670191 Ba\n0.563534 0.757750 0.322922 Ba\n0.392671 0.267514 0.170191 Ba\n0.063459 0.242024 0.075659 Ba\n0.323068 0.001700 0.531447 Ba\n0.498300 0.176932 0.968553 Ba\n0.936541 0.757976 0.924341 Ba\n0.485484 0.269490 0.277494 Ba\n0.267514 0.392671 0.829809 Ba\n0.104515 0.895485 0.622183 Ba\n0.755642 0.244358 0.542465 Ba\n0.411710 0.939926 0.129098 Ba\n0.924546 0.824401 0.439281 Ba\n0.242250 0.436466 0.322922 Ba\n0.269007 0.730993 0.796102 Ba\n0.007319 0.729803 0.718704 Ba\n0.255642 0.744358 0.957535 Ba\n0.988092 0.773101 0.039078 Ba\n0.604515 0.395485 0.877817 Ba\n0.742024 0.563459 0.575659 Ba\n0.560074 0.088290 0.370902 Ba\n0.730510 0.514516 0.277494 Ba\n0.270197 0.992681 0.718704 Ba\n0.324401 0.424546 0.939281 Ba\n0.063534 0.257750 0.177078 Ba\n0.742250 0.936466 0.177078 Ba\n0.892671 0.767514 0.329809 Ba\n0.436541 0.257976 0.575659 Ba\n0.985484 0.769490 0.222506 Ba\n0.769007 0.230993 0.703898 Ba\n0.936466 0.742250 0.822922 Ba\n0.726899 0.511908 0.460922 Ba\n0.730993 0.269007 0.203898 Ba\n0.770197 0.492681 0.781296 Ba\n0.436466 0.242250 0.677078 Ba\n0.773101 0.988092 0.960922 Ba\n0.607329 0.732486 0.829809 Ba\n0.514516 0.730510 0.722506 Ba\n0.488092 0.273101 0.460922 Ba\n0.257750 0.063534 0.822922 Ba\n0.232486 0.107329 0.329809 Ba\n0.269490 0.485484 0.722506 Ba\n0.998300 0.676932 0.531447 Ba\n0.176932 0.498300 0.031447 Ba\n0.911710 0.439926 0.370902 Ba\n0.563459 0.742024 0.424341 Ba\n0.244358 0.755642 0.457535 Ba\n0.939926 0.411710 0.870902 Ba\n0.823068 0.501700 0.968553 Ba\n0.011908 0.226899 0.960922 Ba\n0.395485 0.604515 0.122183 Ba\n0.744358 0.255642 0.042465 Ba\n0.757976 0.936541 0.075659 Ba\n0.757750 0.563534 0.677078 Ba\n0.175599 0.075454 0.439281 Ba\n0.107329 0.232486 0.670191 Ba\n0.424546 0.324401 0.060719 Ba\n0.732486 0.607329 0.170191 Ba\n0.242024 0.063459 0.924341 Ba\n0.230993 0.769007 0.296102 Ba\n0.014516 0.230510 0.777494 Ba\n0.001700 0.323068 0.468553 Ba\n0.501700 0.823068 0.031447 Ba\n0.273101 0.488092 0.539078 Ba\n0.824401 0.924546 0.560719 Ba\n0.229803 0.507319 0.218704 Ba\n0.439926 0.911710 0.629098 Ba\n0.230510 0.014516 0.222506 Ba\n0.676932 0.998300 0.468553 Ba\n0.729803 0.007319 0.281296 Ba\n0.507319 0.229803 0.781296 Ba\n0.575454 0.675599 0.939281 Ba\n0.075454 0.175599 0.560719 Ba\n0.675599 0.575454 0.060719 Ba\n0.588290 0.060074 0.870902 Ba\n0.226899 0.011908 0.039078 Ba\n0.511908 0.726899 0.539078 Ba\n0.769490 0.985484 0.777494 Ba\n0.492681 0.770197 0.218704 Ba\n0.992681 0.270197 0.281296 Ba\n0.060074 0.588290 0.129098 Ba\n0.088290 0.560074 0.629098 Ba\n0.257976 0.436541 0.424341 Ba\n0.611394 0.152357 0.126928 Cd\n0.347643 0.888606 0.373072 Cd\n0.490375 0.509625 0.354389 Cd\n0.509625 0.490375 0.645611 Cd\n0.009625 0.990375 0.854389 Cd\n0.888606 0.347643 0.626928 Cd\n0.648478 0.351522 0.373071 Cd\n0.148478 0.851522 0.126929 Cd\n0.152357 0.611394 0.873072 Cd\n0.652357 0.111394 0.626928 Cd\n0.851522 0.148478 0.873071 Cd\n0.388606 0.847643 0.873072 Cd\n0.111394 0.652357 0.373072 Cd\n0.847643 0.388606 0.126928 Cd\n0.990375 0.009625 0.145611 Cd\n0.351522 0.648478 0.626929 Cd\n0.379226 0.620774 0.876228 Sb\n0.466553 0.920751 0.942601 Sb\n0.535239 0.071146 0.200929 Sb\n0.257223 0.742777 0.689376 Sb\n0.022451 0.977549 0.288369 Sb\n0.754444 0.754444 0.000000 Sb\n0.254698 0.745302 0.563481 Sb\n0.197361 0.075210 0.130024 Sb\n0.533447 0.079249 0.057399 Sb\n0.420751 0.966553 0.442601 Sb\n0.245556 0.245556 0.000000 Sb\n0.242777 0.757223 0.189376 Sb\n0.594157 0.769837 0.121776 Sb\n0.754698 0.245302 0.936519 Sb\n0.069564 0.930436 0.515937 Sb\n0.736676 0.763324 0.250000 Sb\n0.966553 0.420751 0.557399 Sb\n0.245302 0.754698 0.063481 Sb\n0.120774 0.879226 0.376228 Sb\n0.236676 0.263324 0.250000 Sb\n0.424790 0.302639 0.369976 Sb\n0.571146 0.035239 0.700929 Sb\n0.230163 0.405843 0.121776 Sb\n0.697361 0.575210 0.369976 Sb\n0.075210 0.197361 0.869976 Sb\n0.924790 0.802639 0.130024 Sb\n0.079249 0.533447 0.942601 Sb\n0.035239 0.571146 0.299071 Sb\n0.454840 0.545160 0.470046 Sb\n0.954840 0.045160 0.029954 Sb\n0.769837 0.594157 0.878224 Sb\n0.545160 0.454840 0.529954 Sb\n0.930436 0.069564 0.484063 Sb\n0.159380 0.840620 0.874840 Sb\n0.579249 0.033447 0.557399 Sb\n0.964761 0.428854 0.700929 Sb\n0.939235 0.060765 0.223112 Sb\n0.757223 0.242777 0.810624 Sb\n0.340620 0.659380 0.374840 Sb\n0.840620 0.159380 0.125160 Sb\n0.060765 0.939235 0.776888 Sb\n0.405843 0.230163 0.878224 Sb\n0.905843 0.730163 0.621776 Sb\n0.522451 0.477549 0.211631 Sb\n0.928854 0.464761 0.200929 Sb\n0.620774 0.379226 0.123772 Sb\n0.745302 0.254698 0.436519 Sb\n0.263324 0.236676 0.750000 Sb\n0.254444 0.254444 0.500000 Sb\n0.045160 0.954840 0.970046 Sb\n0.094157 0.269837 0.378224 Sb\n0.430436 0.569564 0.015937 Sb\n0.742777 0.257223 0.310624 Sb\n0.763324 0.736676 0.750000 Sb\n0.071146 0.535239 0.799071 Sb\n0.269837 0.094157 0.621776 Sb\n0.569564 0.430436 0.984063 Sb\n0.560765 0.439235 0.723112 Sb\n0.920751 0.466553 0.057399 Sb\n0.745556 0.745556 0.500000 Sb\n0.977549 0.022451 0.711631 Sb\n0.428854 0.964761 0.299071 Sb\n0.477549 0.522451 0.788369 Sb\n0.302639 0.424790 0.630024 Sb\n0.033447 0.579249 0.442601 Sb\n0.879226 0.120774 0.623772 Sb\n0.659380 0.340620 0.625160 Sb\n0.730163 0.905843 0.378224 Sb\n0.575210 0.697361 0.630024 Sb\n0.464761 0.928854 0.799071 Sb\n0.439235 0.560765 0.276888 Sb\n0.802639 0.924790 0.869976 Sb\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Sb"
],
"chemical_system": "Ba-Cd-Sb",
"density": 5.43349508591745,
"density_atomic": 0.025465449180150528,
"volume": 6754.249602401213,
"volume_molar": 23.64828013595008,
"formula_full": "Ba84 Cd16 Sb72",
"formula_reduced": "Ba21(Cd2Sb9)2",
"formula_anonymous": "A4B18C21",
"energy": -655.43906706,
"energy_per_atom": -3.8106922503488367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -641.61506706,
"band_gap": 0.7307000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.906000Z",
"spacegroup": 64
},
{
"id": "mp-582108",
"created_at": "2022-09-04T14:42:03.999900Z",
"structure_string": "Sr42 Cd8 Bi36\n1.0\n9.005065 9.406122 0.000000\n-9.005065 9.406122 0.000000\n0.000000 0.631425 18.470315\nSr Cd Bi\n42 8 36\ndirect\n0.741282 0.402977 0.156309 Sr\n0.003079 0.260039 0.061408 Sr\n0.007989 0.769388 0.575864 Sr\n0.578875 0.927935 0.757663 Sr\n0.758525 0.070408 0.351241 Sr\n0.428458 0.679122 0.381638 Sr\n0.929592 0.241475 0.648759 Sr\n0.593476 0.593476 0.745856 Sr\n0.230612 0.992011 0.424136 Sr\n0.504960 0.181106 0.435410 Sr\n0.181106 0.504960 0.435410 Sr\n0.739961 0.996921 0.938592 Sr\n0.421125 0.072065 0.242337 Sr\n0.250517 0.924109 0.854414 Sr\n0.491071 0.745181 0.944053 Sr\n0.402977 0.741282 0.156309 Sr\n0.495040 0.818894 0.564590 Sr\n0.992011 0.230612 0.424136 Sr\n0.924109 0.250517 0.854414 Sr\n0.241475 0.929592 0.648759 Sr\n0.508929 0.254819 0.055947 Sr\n0.254346 0.254346 0.582261 Sr\n0.070408 0.758525 0.351241 Sr\n0.597023 0.258718 0.843691 Sr\n0.745654 0.745654 0.417739 Sr\n0.769388 0.007989 0.575864 Sr\n0.736106 0.736106 0.094057 Sr\n0.254819 0.508929 0.055947 Sr\n0.260039 0.003079 0.061408 Sr\n0.263894 0.263894 0.905943 Sr\n0.406524 0.406524 0.254144 Sr\n0.927935 0.578875 0.757663 Sr\n0.075891 0.749483 0.145586 Sr\n0.679122 0.428458 0.381638 Sr\n0.745181 0.491071 0.944053 Sr\n0.749483 0.075891 0.145586 Sr\n0.320878 0.571542 0.618362 Sr\n0.818894 0.495040 0.564590 Sr\n0.571542 0.320878 0.618362 Sr\n0.258718 0.597023 0.843691 Sr\n0.072065 0.421125 0.242337 Sr\n0.996921 0.739961 0.938592 Sr\n0.610105 0.856993 0.246780 Cd\n0.997827 0.997827 0.790631 Cd\n0.844960 0.844960 0.753214 Cd\n0.002173 0.002173 0.209369 Cd\n0.856993 0.610105 0.246780 Cd\n0.389895 0.143007 0.753220 Cd\n0.155040 0.155040 0.246786 Cd\n0.143007 0.389895 0.753220 Cd\n0.618003 0.618003 0.256196 Bi\n0.760825 0.396642 0.743666 Bi\n0.939615 0.939615 0.059297 Bi\n0.396642 0.760825 0.743666 Bi\n0.739433 0.739433 0.883318 Bi\n0.755786 0.244214 0.000000 Bi\n0.943545 0.542475 0.092651 Bi\n0.748548 0.748548 0.623807 Bi\n0.049252 0.049252 0.565531 Bi\n0.782710 0.079387 0.756599 Bi\n0.463482 0.463482 0.923601 Bi\n0.152827 0.152827 0.746918 Bi\n0.244943 0.755057 0.500000 Bi\n0.920613 0.217290 0.243401 Bi\n0.251452 0.251452 0.376193 Bi\n0.847173 0.847173 0.253082 Bi\n0.532815 0.928305 0.392812 Bi\n0.381997 0.381997 0.743804 Bi\n0.603358 0.239175 0.256334 Bi\n0.239175 0.603358 0.256334 Bi\n0.060385 0.060385 0.940703 Bi\n0.056455 0.457525 0.907349 Bi\n0.536518 0.536518 0.076399 Bi\n0.071695 0.467185 0.607188 Bi\n0.260567 0.260567 0.116682 Bi\n0.574702 0.574702 0.535638 Bi\n0.928305 0.532815 0.392812 Bi\n0.457525 0.056455 0.907349 Bi\n0.755057 0.244943 0.500000 Bi\n0.244214 0.755786 0.000000 Bi\n0.542475 0.943545 0.092651 Bi\n0.217290 0.920613 0.243401 Bi\n0.425298 0.425298 0.464362 Bi\n0.467185 0.071695 0.607188 Bi\n0.079387 0.782710 0.756599 Bi\n0.950748 0.950748 0.434469 Bi\n",
"nsites": 86,
"nelements": 3,
"elements": [
"Sr",
"Cd",
"Bi"
],
"chemical_system": "Bi-Cd-Sr",
"density": 6.422835866582536,
"density_atomic": 0.02748506029987423,
"volume": 3128.9725786191393,
"volume_molar": 21.910596863517004,
"formula_full": "Sr42 Cd8 Bi36",
"formula_reduced": "Sr21(Cd2Bi9)2",
"formula_anonymous": "A4B18C21",
"energy": -289.8416835,
"energy_per_atom": -3.37025213372093,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.8416835,
"band_gap": 0.1777999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2184835,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.423000Z",
"spacegroup": 12
},
{
"id": "mp-1214964",
"created_at": "2022-09-04T14:44:09.891232Z",
"structure_string": "Ca42 Cd8 Bi36\n1.0\n8.589408 8.983161 0.000000\n-8.589408 8.983161 0.000000\n0.000000 0.705400 17.713612\nCa Cd Bi\n42 8 36\ndirect\n0.734307 0.734307 0.092306 Ca\n0.265693 0.265693 0.907694 Ca\n0.749787 0.076835 0.145086 Ca\n0.250213 0.923165 0.854914 Ca\n0.923165 0.250213 0.854914 Ca\n0.076835 0.749787 0.145086 Ca\n0.403839 0.740063 0.153909 Ca\n0.596161 0.259937 0.846091 Ca\n0.259937 0.596161 0.846091 Ca\n0.740063 0.403839 0.153909 Ca\n0.756603 0.072863 0.352763 Ca\n0.243397 0.927137 0.647237 Ca\n0.927137 0.243397 0.647237 Ca\n0.072863 0.756603 0.352763 Ca\n0.511079 0.257924 0.056042 Ca\n0.488921 0.742076 0.943958 Ca\n0.742076 0.488921 0.943958 Ca\n0.257924 0.511079 0.056042 Ca\n0.269914 0.003250 0.060635 Ca\n0.730086 0.996750 0.939365 Ca\n0.996750 0.730086 0.939365 Ca\n0.003250 0.269914 0.060635 Ca\n0.429260 0.677526 0.384506 Ca\n0.570740 0.322474 0.615494 Ca\n0.322474 0.570740 0.615494 Ca\n0.677526 0.429260 0.384506 Ca\n0.769876 0.007741 0.575486 Ca\n0.230124 0.992259 0.424514 Ca\n0.992259 0.230124 0.424514 Ca\n0.007741 0.769876 0.575486 Ca\n0.424750 0.070155 0.243049 Ca\n0.575250 0.929845 0.756951 Ca\n0.929845 0.575250 0.756951 Ca\n0.070155 0.424750 0.243049 Ca\n0.404157 0.404157 0.254717 Ca\n0.595843 0.595843 0.745283 Ca\n0.506333 0.181395 0.435075 Ca\n0.493667 0.818605 0.564925 Ca\n0.818605 0.493667 0.564925 Ca\n0.181395 0.506333 0.435075 Ca\n0.746783 0.746783 0.420543 Ca\n0.253217 0.253217 0.579457 Ca\n0.840813 0.840813 0.754156 Cd\n0.159187 0.159187 0.245844 Cd\n0.994116 0.994116 0.796793 Cd\n0.005884 0.005884 0.203207 Cd\n0.607125 0.853769 0.246501 Cd\n0.392875 0.146231 0.753499 Cd\n0.146231 0.392875 0.753499 Cd\n0.853769 0.607125 0.246501 Cd\n0.748976 0.748976 0.618968 Bi\n0.251024 0.251024 0.381032 Bi\n0.537138 0.537138 0.078340 Bi\n0.462862 0.462862 0.921660 Bi\n0.847333 0.847333 0.258308 Bi\n0.152667 0.152667 0.741692 Bi\n0.576656 0.576656 0.536939 Bi\n0.423344 0.423344 0.463061 Bi\n0.225380 0.915181 0.244217 Bi\n0.774620 0.084819 0.755783 Bi\n0.084819 0.774620 0.755783 Bi\n0.915181 0.225380 0.244217 Bi\n0.532988 0.929074 0.396785 Bi\n0.467012 0.070926 0.603215 Bi\n0.070926 0.467012 0.603215 Bi\n0.929074 0.532988 0.396785 Bi\n0.755513 0.244487 0.500000 Bi\n0.244487 0.755513 0.500000 Bi\n0.933483 0.933483 0.055611 Bi\n0.066517 0.066517 0.944389 Bi\n0.263300 0.263300 0.109570 Bi\n0.736700 0.736700 0.890430 Bi\n0.756589 0.243411 0.000000 Bi\n0.243411 0.756589 0.000000 Bi\n0.543736 0.942733 0.090381 Bi\n0.456264 0.057267 0.909619 Bi\n0.057267 0.456264 0.909619 Bi\n0.942733 0.543736 0.090381 Bi\n0.608144 0.608144 0.258045 Bi\n0.391856 0.391856 0.741955 Bi\n0.949798 0.949798 0.431992 Bi\n0.050202 0.050202 0.568008 Bi\n0.602326 0.239858 0.255631 Bi\n0.397674 0.760142 0.744369 Bi\n0.760142 0.397674 0.744369 Bi\n0.239858 0.602326 0.255631 Bi\n",
"nsites": 86,
"nelements": 3,
"elements": [
"Ca",
"Cd",
"Bi"
],
"chemical_system": "Bi-Ca-Cd",
"density": 6.138931213900644,
"density_atomic": 0.03146073844949694,
"volume": 2733.565842329271,
"volume_molar": 19.14176544097074,
"formula_full": "Ca42 Cd8 Bi36",
"formula_reduced": "Ca21(Cd2Bi9)2",
"formula_anonymous": "A4B18C21",
"energy": -298.06951789,
"energy_per_atom": -3.4659246266279067,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -298.06951789,
"band_gap": 0.1520000000000001,
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"is_magnetic": false,
"total_magnetization": 0.1516503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.127000Z",
"spacegroup": 12
},
{
"id": "mp-30217",
"created_at": "2022-09-04T14:46:58.688666Z",
"structure_string": "Ca42 Mn8 Sb36\n1.0\n8.608967 8.587116 0.000000\n-8.608967 8.587116 0.000000\n0.000000 0.796633 16.831417\nCa Mn Sb\n42 8 36\ndirect\n0.577559 0.089000 0.240407 Ca\n0.911000 0.422441 0.259593 Ca\n0.422441 0.911000 0.759593 Ca\n0.089000 0.577559 0.740407 Ca\n0.487795 0.316525 0.064201 Ca\n0.683475 0.512205 0.435799 Ca\n0.512205 0.683475 0.935799 Ca\n0.316525 0.487795 0.564201 Ca\n0.263470 0.747781 0.422199 Ca\n0.252219 0.736530 0.077801 Ca\n0.736530 0.252219 0.577801 Ca\n0.747781 0.263470 0.922199 Ca\n0.230248 0.405714 0.156125 Ca\n0.594286 0.769752 0.343875 Ca\n0.769752 0.594286 0.843875 Ca\n0.405714 0.230248 0.656125 Ca\n0.189081 0.423213 0.377628 Ca\n0.576787 0.810919 0.122372 Ca\n0.810919 0.576787 0.622372 Ca\n0.423213 0.189081 0.877628 Ca\n0.257809 0.080202 0.340989 Ca\n0.919798 0.742191 0.159011 Ca\n0.742191 0.919798 0.659011 Ca\n0.080202 0.257809 0.840989 Ca\n0.060588 0.315228 0.618466 Ca\n0.684772 0.939412 0.881534 Ca\n0.939412 0.684772 0.381534 Ca\n0.315228 0.060588 0.118466 Ca\n0.480802 0.242370 0.432845 Ca\n0.757630 0.519198 0.067155 Ca\n0.519198 0.757630 0.567155 Ca\n0.242370 0.480802 0.932845 Ca\n0.265881 0.998341 0.562777 Ca\n0.001659 0.734119 0.937223 Ca\n0.734119 0.001659 0.437223 Ca\n0.998341 0.265881 0.062777 Ca\n0.995269 0.176638 0.429069 Ca\n0.823362 0.004731 0.070931 Ca\n0.004731 0.823362 0.570931 Ca\n0.176638 0.995269 0.929069 Ca\n0.572291 0.427709 0.250000 Ca\n0.427709 0.572291 0.750000 Ca\n0.359965 0.640035 0.250000 Mn\n0.640035 0.359965 0.750000 Mn\n0.157595 0.842405 0.250000 Mn\n0.842405 0.157595 0.750000 Mn\n0.998855 0.001145 0.250000 Mn\n0.001145 0.998855 0.750000 Mn\n0.838416 0.161584 0.250000 Mn\n0.161584 0.838416 0.750000 Mn\n0.433272 0.553549 0.393681 Sb\n0.446451 0.566728 0.106319 Sb\n0.566728 0.446451 0.606319 Sb\n0.553549 0.433272 0.893681 Sb\n0.382559 0.869099 0.243089 Sb\n0.130901 0.617441 0.256911 Sb\n0.617441 0.130901 0.756911 Sb\n0.869099 0.382559 0.743089 Sb\n0.068402 0.919348 0.397425 Sb\n0.080652 0.931598 0.102575 Sb\n0.931598 0.080652 0.602575 Sb\n0.919348 0.068402 0.897425 Sb\n0.066846 0.219108 0.246924 Sb\n0.780892 0.933154 0.253076 Sb\n0.933154 0.780892 0.753076 Sb\n0.219108 0.066846 0.746924 Sb\n0.729184 0.253755 0.375550 Sb\n0.746245 0.270816 0.124450 Sb\n0.270816 0.746245 0.624450 Sb\n0.253755 0.729184 0.875550 Sb\n0.575537 0.077087 0.035787 Sb\n0.922913 0.424463 0.464213 Sb\n0.424463 0.922913 0.964213 Sb\n0.077087 0.575537 0.535787 Sb\n0.461787 0.960630 0.423227 Sb\n0.039370 0.538213 0.076773 Sb\n0.538213 0.039370 0.576773 Sb\n0.960630 0.461787 0.923227 Sb\n0.242691 0.239772 0.500028 Sb\n0.760228 0.757309 0.999972 Sb\n0.757309 0.760228 0.499972 Sb\n0.239772 0.242691 0.000028 Sb\n0.744843 0.609571 0.253847 Sb\n0.390429 0.255157 0.246153 Sb\n0.255157 0.390429 0.746153 Sb\n0.609571 0.744843 0.753847 Sb\n",
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{
"id": "mp-1215155",
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{
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{
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"id": "mp-859121",
"created_at": "2022-09-04T14:41:45.145292Z",
"structure_string": "Sb16 Cl4 O21\n1.0\n8.334284 0.000000 0.000000\n-2.168270 9.775606 0.000000\n-0.232688 -3.424472 9.892424\nSb Cl O\n16 4 21\ndirect\n0.756875 0.026804 0.713119 Sb\n0.256257 0.031016 0.720853 Sb\n0.502067 0.158339 0.966245 Sb\n0.026320 0.175215 0.985039 Sb\n0.908228 0.467393 0.838340 Sb\n0.341159 0.461395 0.828196 Sb\n0.847305 0.354507 0.368461 Sb\n0.393129 0.356606 0.357405 Sb\n0.652438 0.644152 0.628105 Sb\n0.111958 0.648375 0.643436 Sb\n0.160441 0.539734 0.172148 Sb\n0.591747 0.530618 0.155061 Sb\n0.958638 0.835384 0.024353 Sb\n0.459069 0.831719 0.023782 Sb\n0.749561 0.973494 0.291891 Sb\n0.251575 0.979909 0.290788 Sb\n0.550358 0.253747 0.520597 Cl\n0.070320 0.261786 0.521905 Cl\n0.436156 0.739280 0.477145 Cl\n0.950877 0.747314 0.480145 Cl\n0.526905 0.059484 0.767901 O\n0.026109 0.077106 0.785677 O\n0.792154 0.150794 0.916215 O\n0.585254 0.373510 0.980813 O\n0.087249 0.388881 0.982781 O\n0.788749 0.154377 0.242468 O\n0.304425 0.158318 0.232533 O\n0.147939 0.555149 0.810880 O\n0.621619 0.396313 0.275082 O\n0.021079 0.400836 0.247682 O\n0.880370 0.602337 0.722107 O\n0.476041 0.593378 0.745190 O\n0.352695 0.444027 0.187915 O\n0.716359 0.842652 0.756990 O\n0.198869 0.845094 0.771398 O\n0.901596 0.621799 0.012013 O\n0.412334 0.612812 0.017938 O\n0.711276 0.843366 0.092756 O\n0.210947 0.843900 0.093655 O\n0.988787 0.938984 0.226367 O\n0.487717 0.931903 0.225825 O\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Sb",
"Cl",
"O"
],
"chemical_system": "Cl-O-Sb",
"density": 4.998249356259567,
"density_atomic": 0.05087086818857873,
"volume": 805.9622620949315,
"volume_molar": 11.838093145326074,
"formula_full": "Sb16 Cl4 O21",
"formula_reduced": "Sb16Cl4O21",
"formula_anonymous": "A4B16C21",
"energy": -244.37217027,
"energy_per_atom": -5.960296835853659,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.48917027,
"band_gap": 1.3710000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.3e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.495000Z",
"spacegroup": 1
},
{
"id": "mp-769519",
"created_at": "2022-09-04T14:39:43.220757Z",
"structure_string": "Li21 Fe4 O16\n1.0\n4.725594 4.530576 0.000000\n-4.725594 4.530576 0.000000\n0.000000 0.022865 9.495796\nLi Fe O\n21 4 16\ndirect\n0.464288 0.950042 0.762801 Li\n0.455547 0.955876 0.254570 Li\n0.281077 0.272704 0.722376 Li\n0.223648 0.219599 0.472621 Li\n0.278058 0.275643 0.221017 Li\n0.250007 0.243685 0.971448 Li\n0.044124 0.544453 0.745430 Li\n0.049958 0.535712 0.237199 Li\n0.018696 0.973696 0.738898 Li\n0.026304 0.981304 0.261102 Li\n0.965018 0.456429 0.490055 Li\n0.970918 0.029082 0.000000 Li\n0.969355 0.464854 0.991906 Li\n0.780401 0.776352 0.527379 Li\n0.724357 0.721942 0.778983 Li\n0.756315 0.749993 0.028552 Li\n0.727296 0.718923 0.277624 Li\n0.543571 0.034982 0.509945 Li\n0.535146 0.030645 0.008094 Li\n0.522934 0.477066 0.500000 Li\n0.515762 0.484238 0.000000 Li\n0.246229 0.753771 0.500000 Fe\n0.246737 0.753263 0.000000 Fe\n0.744035 0.255494 0.748491 Fe\n0.744506 0.255965 0.251509 Fe\n0.501906 0.239351 0.862212 O\n0.499968 0.234206 0.363812 O\n0.234823 0.478620 0.089311 O\n0.262789 0.997304 0.614220 O\n0.245322 0.019810 0.115124 O\n0.235392 0.488478 0.588352 O\n0.007132 0.264601 0.339824 O\n0.006224 0.250899 0.847030 O\n0.002696 0.737211 0.385780 O\n0.980190 0.754678 0.884876 O\n0.749101 0.993776 0.152970 O\n0.735399 0.992868 0.660176 O\n0.765794 0.500032 0.636188 O\n0.760649 0.498094 0.137788 O\n0.511522 0.764608 0.411648 O\n0.521380 0.765177 0.910689 O\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 2.5529905845045717,
"density_atomic": 0.10083531482026435,
"volume": 406.6035800362319,
"volume_molar": 5.972253640239304,
"formula_full": "Li21 Fe4 O16",
"formula_reduced": "Li21(FeO4)4",
"formula_anonymous": "A4B16C21",
"energy": -235.99142479,
"energy_per_atom": -5.755888409512195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.97542479,
"band_gap": 1.0675,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9950095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.607000Z",
"spacegroup": 5
}
]
}