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=-updated_at&page=43",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=41",
"results": [
{
"id": "mp-1021317",
"created_at": "2022-09-04T14:48:31.295857Z",
"structure_string": "Sr2 Li2 Mg12\n1.0\n5.322578 0.000000 0.000000\n0.000000 6.601897 0.000000\n0.000000 0.000000 11.955821\nSr Li Mg\n2 2 12\ndirect\n0.500000 0.500000 0.170769 Sr\n0.500000 0.000000 0.670769 Sr\n0.500000 0.000000 0.163488 Li\n0.500000 0.500000 0.663488 Li\n0.500000 0.256092 0.421600 Mg\n0.500000 0.743908 0.421600 Mg\n0.000000 0.764201 0.076299 Mg\n0.000000 0.235799 0.076299 Mg\n0.000000 0.000000 0.328207 Mg\n0.000000 0.500000 0.341733 Mg\n0.500000 0.756092 0.921600 Mg\n0.500000 0.243908 0.921600 Mg\n0.000000 0.264201 0.576299 Mg\n0.000000 0.735799 0.576299 Mg\n0.000000 0.500000 0.828207 Mg\n0.000000 0.000000 0.841733 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Li",
"Mg"
],
"chemical_system": "Li-Mg-Sr",
"density": 1.9003216404919445,
"density_atomic": 0.038084635156129504,
"volume": 420.11692994845174,
"volume_molar": 15.812520548803974,
"formula_full": "Sr2 Li2 Mg12",
"formula_reduced": "SrLiMg6",
"formula_anonymous": "ABC6",
"energy": -25.44986928,
"energy_per_atom": -1.59061683,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.44986928,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0104777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.822000Z",
"spacegroup": 38
},
{
"id": "mp-1104033",
"created_at": "2022-09-04T14:48:30.428949Z",
"structure_string": "Nb6 Cr7\n1.0\n-4.754129 0.000000 1.254719\n-2.542638 4.208449 0.000000\n-4.764071 -0.006007 -8.417004\nNb Cr\n6 7\ndirect\n0.832617 0.832617 0.502148 Nb\n0.167383 0.167383 0.497852 Nb\n0.649396 0.649396 0.051813 Nb\n0.350604 0.350604 0.948187 Nb\n0.547427 0.547427 0.357719 Nb\n0.452573 0.452573 0.642281 Nb\n0.000000 0.000000 0.000000 Cr\n0.905108 0.409926 0.779858 Cr\n0.409926 0.905108 0.779858 Cr\n0.905108 0.905108 0.779858 Cr\n0.094892 0.590074 0.220142 Cr\n0.590074 0.094892 0.220142 Cr\n0.094892 0.094892 0.220142 Cr\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Nb",
"Cr"
],
"chemical_system": "Cr-Nb",
"density": 7.903961147064081,
"density_atomic": 0.06715613111896289,
"volume": 193.57875123823484,
"volume_molar": 8.967372985397496,
"formula_full": "Nb6 Cr7",
"formula_reduced": "Nb6Cr7",
"formula_anonymous": "A6B7",
"energy": -128.00980522,
"energy_per_atom": -9.846908093846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.00980522,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0223555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.790000Z",
"spacegroup": 166
},
{
"id": "mp-2793",
"created_at": "2022-09-04T14:48:30.501192Z",
"structure_string": "Au2 Se2\n1.0\n1.874122 4.750729 0.000000\n-1.874122 4.750729 0.000000\n0.000000 1.556253 6.257948\nAu Se\n2 2\ndirect\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.136808 0.136808 0.276014 Se\n0.863192 0.863192 0.723986 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Au",
"Se"
],
"chemical_system": "Au-Se",
"density": 8.223421519004054,
"density_atomic": 0.035895493582112706,
"volume": 111.43460086012757,
"volume_molar": 16.776871297852633,
"formula_full": "Au2 Se2",
"formula_reduced": "AuSe",
"formula_anonymous": "AB",
"energy": -14.88705449,
"energy_per_atom": -3.7217636225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.94305449,
"band_gap": 0.2627999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:56.783000Z",
"spacegroup": 12
},
{
"id": "mp-1013527",
"created_at": "2022-09-04T14:48:14.718480Z",
"structure_string": "Be2 Ge2 P4\n1.0\n-2.613237 2.613237 5.213174\n2.613237 -2.613237 5.213174\n2.613237 2.613237 -5.213174\nBe Ge P\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Be\n0.250000 0.750000 0.500000 Be\n0.000000 0.000000 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.596876 0.625000 0.471876 P\n0.153124 0.125000 0.528124 P\n0.875000 0.403124 0.028124 P\n0.375000 0.846876 0.971876 P\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Be",
"Ge",
"P"
],
"chemical_system": "Be-Ge-P",
"density": 3.348982165256698,
"density_atomic": 0.056178505014139964,
"volume": 142.40321984336222,
"volume_molar": 10.719652932174405,
"formula_full": "Be2 Ge2 P4",
"formula_reduced": "BeGeP2",
"formula_anonymous": "ABC2",
"energy": -40.52776163,
"energy_per_atom": -5.06597020375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.52776163,
"band_gap": 0.9023000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.728000Z",
"spacegroup": 122
},
{
"id": "mp-759536",
"created_at": "2022-09-04T14:48:30.503877Z",
"structure_string": "V8 O6 F18\n1.0\n5.207207 0.000000 0.000000\n-2.586957 -4.752377 0.000000\n-2.505297 1.136401 -17.177025\nV O F\n8 6 18\ndirect\n0.749674 0.374521 0.125202 V\n0.746020 0.895694 0.630394 V\n0.522746 0.732039 0.249646 V\n0.513056 0.253511 0.750630 V\n0.214968 0.096772 0.373031 V\n0.215124 0.612067 0.873173 V\n0.977772 0.015690 0.001551 V\n0.972076 0.472241 0.505065 V\n0.799623 0.199152 0.559963 O\n0.841392 0.200896 0.039922 O\n0.853274 0.919282 0.335376 O\n0.854333 0.424859 0.834546 O\n0.658318 0.547507 0.209632 O\n0.673380 0.044186 0.703808 O\n0.324973 0.152411 0.085629 F\n0.771918 0.679267 0.059424 F\n0.724109 0.066730 0.189350 F\n0.344345 0.956629 0.291082 F\n0.327722 0.667479 0.585022 F\n0.341354 0.473362 0.788532 F\n0.172710 0.596260 0.164940 F\n0.173769 0.086901 0.662823 F\n0.180694 0.294508 0.461307 F\n0.283485 0.437189 0.314806 F\n0.727471 0.569579 0.684919 F\n0.823298 0.715407 0.539686 F\n0.169210 0.794915 0.962112 F\n0.660719 0.328351 0.413377 F\n0.282034 0.945536 0.815197 F\n0.226075 0.312974 0.937283 F\n0.211761 0.802368 0.440570 F\n0.662594 0.831715 0.912003 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.3029261092281152,
"density_atomic": 0.07528116006759085,
"volume": 425.07315205117646,
"volume_molar": 7.999532359215836,
"formula_full": "V8 O6 F18",
"formula_reduced": "V4(OF3)3",
"formula_anonymous": "A3B4C9",
"energy": -231.34111193,
"energy_per_atom": -7.2294097478125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.30311193,
"band_gap": 1.0805,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9998593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.723000Z",
"spacegroup": 1
},
{
"id": "mp-777361",
"created_at": "2022-09-04T14:48:30.393955Z",
"structure_string": "Li4 Mn8 F20\n1.0\n6.742279 0.000000 0.000000\n0.000000 8.121748 0.000000\n0.000000 0.000000 8.691127\nLi Mn F\n4 8 20\ndirect\n0.750000 0.166029 0.317129 Li\n0.750000 0.333971 0.817129 Li\n0.250000 0.666029 0.182871 Li\n0.250000 0.833971 0.682871 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.250000 0.102127 0.330151 Mn\n0.250000 0.397873 0.830151 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.750000 0.602127 0.169849 Mn\n0.750000 0.897873 0.669849 Mn\n0.750000 0.044144 0.490986 F\n0.511479 0.135808 0.206664 F\n0.988521 0.135808 0.206664 F\n0.750000 0.106794 0.878517 F\n0.250000 0.154070 0.922850 F\n0.250000 0.345930 0.422850 F\n0.750000 0.393206 0.378517 F\n0.511479 0.364192 0.706664 F\n0.988521 0.364192 0.706664 F\n0.750000 0.455856 0.990986 F\n0.250000 0.544144 0.009014 F\n0.011479 0.635808 0.293336 F\n0.488521 0.635808 0.293336 F\n0.250000 0.606794 0.621483 F\n0.750000 0.654070 0.577150 F\n0.750000 0.845930 0.077150 F\n0.250000 0.893206 0.121483 F\n0.011479 0.864192 0.793336 F\n0.488521 0.864192 0.793336 F\n0.250000 0.955856 0.509014 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.956115439350104,
"density_atomic": 0.06723844360016368,
"volume": 475.91821414382207,
"volume_molar": 8.956395236943498,
"formula_full": "Li4 Mn8 F20",
"formula_reduced": "LiMn2F5",
"formula_anonymous": "AB2C5",
"energy": -213.52571629,
"energy_per_atom": -6.6726786340625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.94171629,
"band_gap": 3.2776,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.9995275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.722000Z",
"spacegroup": 62
},
{
"id": "mp-27615",
"created_at": "2022-09-04T14:48:27.951176Z",
"structure_string": "U2 P8 O24\n1.0\n6.545881 5.961240 0.000000\n-6.545881 5.961240 0.000000\n0.000000 5.928265 6.008315\nU P O\n2 8 24\ndirect\n0.657921 0.093922 0.007131 U\n0.093922 0.657921 0.007131 U\n0.134963 0.902939 0.252331 P\n0.849680 0.617930 0.760831 P\n0.369127 0.143332 0.481170 P\n0.605783 0.378672 0.538722 P\n0.902939 0.134963 0.252331 P\n0.143332 0.369127 0.481170 P\n0.378672 0.605783 0.538722 P\n0.617930 0.849680 0.760831 P\n0.780790 0.529262 0.310602 O\n0.901589 0.661481 0.884081 O\n0.702102 0.702102 0.737048 O\n0.730183 0.029137 0.505886 O\n0.503961 0.130616 0.300926 O\n0.627081 0.253027 0.714583 O\n0.085379 0.846840 0.135371 O\n0.661481 0.901589 0.884081 O\n0.477743 0.251356 0.527533 O\n0.846840 0.085379 0.135371 O\n0.986373 0.337957 0.158092 O\n0.130616 0.503961 0.300926 O\n0.029137 0.730183 0.505886 O\n0.772159 0.416726 0.849085 O\n0.253027 0.627081 0.714583 O\n0.052942 0.052942 0.272817 O\n0.285374 0.285374 0.381869 O\n0.964910 0.212631 0.700157 O\n0.472812 0.472812 0.630902 O\n0.416726 0.772159 0.849085 O\n0.529262 0.780790 0.310602 O\n0.337957 0.986373 0.158092 O\n0.251356 0.477743 0.527533 O\n0.212631 0.964910 0.700157 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"U",
"P",
"O"
],
"chemical_system": "O-P-U",
"density": 3.9231615810987552,
"density_atomic": 0.07250893312998712,
"volume": 468.90774049934004,
"volume_molar": 8.30537769629582,
"formula_full": "U2 P8 O24",
"formula_reduced": "U(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -280.8940210999999,
"energy_per_atom": -8.261588855882351,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.4060211,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9992929,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.709000Z",
"spacegroup": 8
},
{
"id": "mp-1047051",
"created_at": "2022-09-04T14:48:31.335177Z",
"structure_string": "Ti6 Zn2 P8 O28\n1.0\n7.891310 0.000000 0.000000\n0.000000 7.628516 0.000000\n0.000000 3.670323 9.067229\nTi Zn P O\n6 2 8 28\ndirect\n0.135395 0.815735 0.527153 Ti\n0.635395 0.184265 0.972847 Ti\n0.864605 0.184265 0.472847 Ti\n0.364605 0.815735 0.027153 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.950694 0.393480 0.698827 P\n0.450694 0.606520 0.801173 P\n0.049306 0.606520 0.301173 P\n0.549306 0.393480 0.198827 P\n0.205890 0.116697 0.690962 P\n0.705890 0.883303 0.809038 P\n0.794110 0.883303 0.309038 P\n0.294110 0.116697 0.190962 P\n0.377143 0.136324 0.616377 O\n0.877143 0.863676 0.883623 O\n0.622857 0.863676 0.383623 O\n0.122857 0.136324 0.116377 O\n0.391836 0.732968 0.641224 O\n0.891836 0.267032 0.858776 O\n0.608164 0.267032 0.358776 O\n0.108164 0.732968 0.141224 O\n0.835542 0.352233 0.589361 O\n0.335542 0.647767 0.910639 O\n0.164458 0.647767 0.410639 O\n0.664458 0.352233 0.089361 O\n0.140028 0.319466 0.677736 O\n0.640028 0.680534 0.822264 O\n0.859972 0.680534 0.322264 O\n0.359972 0.319466 0.177736 O\n0.521154 0.600623 0.170892 O\n0.021154 0.399377 0.329108 O\n0.478846 0.399377 0.829108 O\n0.978846 0.600623 0.670892 O\n0.790426 0.992431 0.139761 O\n0.290426 0.007569 0.360239 O\n0.209574 0.007569 0.860239 O\n0.709574 0.992431 0.639761 O\n0.422823 0.032956 0.111350 O\n0.922823 0.967044 0.388650 O\n0.577177 0.967044 0.888650 O\n0.077177 0.032956 0.611350 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ti",
"Zn",
"P",
"O"
],
"chemical_system": "O-P-Ti-Zn",
"density": 3.3883631253648256,
"density_atomic": 0.08061000095440086,
"volume": 545.8379788990418,
"volume_molar": 7.470711684281681,
"formula_full": "Ti6 Zn2 P8 O28",
"formula_reduced": "Ti3Zn(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -345.71426476,
"energy_per_atom": -7.857142380909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.47826476,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.702000Z",
"spacegroup": 14
},
{
"id": "mp-1217371",
"created_at": "2022-09-04T14:48:30.957094Z",
"structure_string": "Te3 Mo2 Se1\n1.0\n1.749751 -3.030657 0.000000\n1.749751 3.030657 0.000000\n0.000000 0.000000 15.095058\nTe Mo Se\n3 2 1\ndirect\n0.333333 0.666667 0.872749 Te\n0.333333 0.666667 0.629771 Te\n0.666667 0.333333 0.366065 Te\n0.666667 0.333333 0.751162 Mo\n0.333333 0.666667 0.243311 Mo\n0.666667 0.333333 0.136943 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Te",
"Mo",
"Se"
],
"chemical_system": "Mo-Se-Te",
"density": 6.779690987920371,
"density_atomic": 0.03747774320972031,
"volume": 160.09501870016086,
"volume_molar": 16.068578959786684,
"formula_full": "Te3 Mo2 Se1",
"formula_reduced": "Te3Mo2Se",
"formula_anonymous": "AB2C3",
"energy": -38.49797602,
"energy_per_atom": -6.416329336666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.75997602,
"band_gap": 0.8305000000000007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002026,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.648000Z",
"spacegroup": 156
},
{
"id": "mp-1520689",
"created_at": "2022-09-04T14:48:16.240854Z",
"structure_string": "Ba1 Sr1 Ti4 O12\n1.0\n5.575787 0.000000 -0.000000\n0.000000 5.575787 0.000000\n0.000000 0.000000 7.879649\nBa Sr Ti O\n1 1 4 12\ndirect\n0.500000 0.500000 0.000000 Ba\n-0.000000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.748006 Ti\n-0.000000 0.500000 0.251994 Ti\n0.500000 -0.000000 0.748006 Ti\n0.500000 0.000000 0.251994 Ti\n0.247252 0.247252 0.745219 O\n0.247252 0.247252 0.254781 O\n0.752748 0.752748 0.745219 O\n0.752748 0.752748 0.254781 O\n0.752748 0.247252 0.745219 O\n0.752748 0.247252 0.254781 O\n0.247252 0.752748 0.745219 O\n0.247252 0.752748 0.254781 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Ti",
"O"
],
"chemical_system": "Ba-O-Sr-Ti",
"density": 4.124056898780956,
"density_atomic": 0.07347731583901981,
"volume": 244.97356489499276,
"volume_molar": 8.195918279314672,
"formula_full": "Ba1 Sr1 Ti4 O12",
"formula_reduced": "BaSrTi4O12",
"formula_anonymous": "ABC4D12",
"energy": -148.01656803,
"energy_per_atom": -8.223142668333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.77256803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.618000Z",
"spacegroup": 123
},
{
"id": "mp-18713",
"created_at": "2022-09-04T14:48:31.334565Z",
"structure_string": "Ba4 Li2 Cu6 O12\n1.0\n0.000000 5.782446 7.118254\n4.167660 0.000000 7.118254\n4.167660 5.782446 0.000000\nBa Li Cu O\n4 2 6 12\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.230220 0.769780 0.230220 Ba\n0.769780 0.230220 0.769780 Ba\n0.665787 0.665787 0.334213 Li\n0.334213 0.334213 0.665787 Li\n0.995863 0.310067 0.004137 Cu\n0.689933 0.004137 0.310067 Cu\n0.004137 0.689933 0.995863 Cu\n0.310067 0.995863 0.689933 Cu\n0.679101 0.320899 0.320899 Cu\n0.320899 0.679101 0.679101 Cu\n0.897242 0.295245 0.322672 O\n0.484841 0.322672 0.295245 O\n0.677328 0.515159 0.102758 O\n0.704755 0.102758 0.515159 O\n0.102758 0.704755 0.677328 O\n0.515159 0.677328 0.704755 O\n0.921621 0.693717 0.306283 O\n0.078379 0.306283 0.693717 O\n0.322672 0.484841 0.897242 O\n0.295245 0.897242 0.484841 O\n0.693717 0.921621 0.078379 O\n0.306283 0.078379 0.921621 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Li-O",
"density": 5.50041489350174,
"density_atomic": 0.06995260591271399,
"volume": 343.08943443718033,
"volume_molar": 8.608886947706214,
"formula_full": "Ba4 Li2 Cu6 O12",
"formula_reduced": "Ba2Li(CuO2)3",
"formula_anonymous": "AB2C3D6",
"energy": -139.24791846,
"energy_per_atom": -5.8019966025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.00391846,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002612,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:56.610000Z",
"spacegroup": 69
},
{
"id": "mp-722867",
"created_at": "2022-09-04T14:48:29.812470Z",
"structure_string": "Ca6 Cu10 Si18 O52\n1.0\n5.120974 5.051973 -0.135425\n-5.120974 5.051973 0.135425\n0.017651 0.000000 20.206722\nCa Cu Si O\n6 10 18 52\ndirect\n0.273804 0.273804 0.750000 Ca\n0.726196 0.726196 0.250000 Ca\n0.711020 0.762415 0.929849 Ca\n0.762415 0.711020 0.570151 Ca\n0.288980 0.237585 0.070151 Ca\n0.237585 0.288980 0.429849 Ca\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.973929 0.510478 0.839548 Cu\n0.510478 0.973929 0.660452 Cu\n0.026071 0.489522 0.160452 Cu\n0.489522 0.026071 0.339548 Cu\n0.960976 0.017691 0.828629 Cu\n0.017691 0.960976 0.671371 Cu\n0.039024 0.982309 0.171371 Cu\n0.982309 0.039024 0.328629 Cu\n0.243281 0.247770 0.911476 Si\n0.247770 0.243281 0.588524 Si\n0.756719 0.752230 0.088524 Si\n0.752230 0.756719 0.411476 Si\n0.654650 0.256099 0.906903 Si\n0.256099 0.654650 0.593097 Si\n0.345350 0.743901 0.093097 Si\n0.743901 0.345350 0.406903 Si\n0.693139 0.237233 0.195702 Si\n0.237233 0.693139 0.304298 Si\n0.306861 0.762767 0.804298 Si\n0.762767 0.306861 0.695702 Si\n0.280199 0.280199 0.250000 Si\n0.719801 0.719801 0.750000 Si\n0.750312 0.180548 0.051279 Si\n0.180548 0.750312 0.448721 Si\n0.249688 0.819452 0.948721 Si\n0.819452 0.249688 0.551279 Si\n0.442682 0.264237 0.871663 O\n0.264237 0.442682 0.628337 O\n0.557318 0.735763 0.128337 O\n0.735763 0.557318 0.371663 O\n0.082911 0.257430 0.852212 O\n0.257430 0.082911 0.647788 O\n0.917089 0.742570 0.147788 O\n0.742570 0.917089 0.352212 O\n0.152097 0.235075 0.183941 O\n0.235075 0.152097 0.316059 O\n0.847903 0.764925 0.816059 O\n0.764925 0.847903 0.683941 O\n0.229661 0.401211 0.968033 O\n0.401211 0.229661 0.531967 O\n0.770339 0.598789 0.031967 O\n0.598789 0.770339 0.468033 O\n0.805564 0.430078 0.209389 O\n0.430078 0.805564 0.290611 O\n0.194436 0.569922 0.790611 O\n0.569922 0.194436 0.709389 O\n0.763456 0.452345 0.894583 O\n0.452345 0.763456 0.605417 O\n0.236544 0.547655 0.105417 O\n0.547655 0.236544 0.394583 O\n0.806142 0.049310 0.215500 O\n0.049310 0.806142 0.284500 O\n0.193858 0.950690 0.784500 O\n0.950690 0.193858 0.715500 O\n0.611809 0.234601 0.988165 O\n0.234601 0.611809 0.511835 O\n0.388191 0.765399 0.011835 O\n0.765399 0.388191 0.488165 O\n0.619606 0.227646 0.115969 O\n0.227646 0.619606 0.384031 O\n0.380394 0.772354 0.884031 O\n0.772354 0.380394 0.615969 O\n0.501122 0.244449 0.238116 O\n0.244449 0.501122 0.261884 O\n0.498878 0.755551 0.761884 O\n0.755551 0.498878 0.738116 O\n0.956312 0.270871 0.054201 O\n0.270871 0.956312 0.445799 O\n0.043688 0.729129 0.945799 O\n0.729129 0.043688 0.554201 O\n0.233765 0.047371 0.952133 O\n0.047371 0.233765 0.547867 O\n0.766235 0.952629 0.047867 O\n0.952629 0.766235 0.452133 O\n0.066391 0.753317 0.614968 O\n0.753317 0.066391 0.885032 O\n0.933609 0.246683 0.385032 O\n0.246683 0.933609 0.114968 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Si",
"O"
],
"chemical_system": "Ca-Cu-O-Si",
"density": 3.5153335675115502,
"density_atomic": 0.08225247314393347,
"volume": 1045.5612665835438,
"volume_molar": 7.3215315355464945,
"formula_full": "Ca6 Cu10 Si18 O52",
"formula_reduced": "Ca3Cu5Si9O26",
"formula_anonymous": "A3B5C9D26",
"energy": -643.8202571200001,
"energy_per_atom": -7.486282059534885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -608.09625712,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9996466,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:56.609000Z",
"spacegroup": 15
}
]
}