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=elements&page=10246",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=10244",
"results": [
{
"id": "mp-6539",
"created_at": "2022-09-04T14:47:27.353526Z",
"structure_string": "Rb8 Ti8 P8 O40\n1.0\n6.594719 0.000000 0.000000\n0.000000 10.674352 0.000000\n0.000000 0.000000 13.138024\nRb Ti P O\n8 8 8 40\ndirect\n0.192753 0.452555 0.606378 Rb\n0.807247 0.952555 0.393622 Rb\n0.307247 0.452555 0.106378 Rb\n0.692753 0.952555 0.893622 Rb\n0.282769 0.202703 0.883103 Rb\n0.717231 0.702703 0.116897 Rb\n0.217231 0.202703 0.383103 Rb\n0.782769 0.702703 0.616897 Rb\n0.762780 0.272348 0.746897 Ti\n0.237220 0.772348 0.253103 Ti\n0.737220 0.272348 0.246897 Ti\n0.262780 0.772348 0.753103 Ti\n0.998423 0.523411 0.871301 Ti\n0.001577 0.023411 0.128699 Ti\n0.501577 0.523411 0.371301 Ti\n0.498423 0.023411 0.628699 Ti\n0.002805 0.015199 0.679632 P\n0.997195 0.515199 0.320368 P\n0.497195 0.015199 0.179632 P\n0.502805 0.515199 0.820368 P\n0.835862 0.267337 0.999860 P\n0.164138 0.767337 0.000140 P\n0.664138 0.267337 0.499860 P\n0.335862 0.767337 0.500140 P\n0.959305 0.128793 0.750592 O\n0.040695 0.628793 0.249408 O\n0.540695 0.128793 0.250592 O\n0.459305 0.628793 0.749408 O\n0.043827 0.899649 0.750092 O\n0.956173 0.399649 0.249908 O\n0.456173 0.899649 0.250092 O\n0.543827 0.399649 0.749908 O\n0.192307 0.044068 0.613799 O\n0.807693 0.544068 0.386201 O\n0.307693 0.044068 0.113799 O\n0.692307 0.544068 0.886201 O\n0.814155 0.985149 0.613842 O\n0.185845 0.485149 0.386158 O\n0.685845 0.985149 0.113842 O\n0.698811 0.289454 0.095417 O\n0.314155 0.485149 0.886158 O\n0.448941 0.637804 0.277063 O\n0.948941 0.137804 0.222937 O\n0.051059 0.637804 0.777063 O\n0.957297 0.385399 0.779451 O\n0.042703 0.885399 0.220549 O\n0.542703 0.385399 0.279451 O\n0.457297 0.885399 0.720549 O\n0.480793 0.878909 0.514261 O\n0.519207 0.378909 0.485739 O\n0.019207 0.878909 0.014261 O\n0.980793 0.378909 0.985739 O\n0.462494 0.644932 0.485060 O\n0.537506 0.144932 0.514940 O\n0.037506 0.644932 0.985060 O\n0.962494 0.144932 0.014940 O\n0.203625 0.745711 0.596779 O\n0.796375 0.245711 0.403221 O\n0.296375 0.745711 0.096779 O\n0.703625 0.245711 0.903221 O\n0.198811 0.789454 0.404583 O\n0.801189 0.289454 0.595417 O\n0.301189 0.789454 0.904583 O\n0.551059 0.137804 0.722937 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Rb-Ti",
"density": 3.509171333173997,
"density_atomic": 0.06920095818901964,
"volume": 924.842685345289,
"volume_molar": 8.702395050008938,
"formula_full": "Rb8 Ti8 P8 O40",
"formula_reduced": "RbTiPO5",
"formula_anonymous": "ABCD5",
"energy": -506.71697124,
"energy_per_atom": -7.917452675625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -479.23697124,
"band_gap": 2.7536,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.51e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.213000Z",
"spacegroup": 33
},
{
"id": "mp-758985",
"created_at": "2022-09-04T14:47:25.717182Z",
"structure_string": "Rb4 Ti4 P4 S20\n1.0\n3.583428 9.298016 0.000000\n-3.583428 9.298016 0.000000\n0.000000 8.789906 13.475766\nRb Ti P S\n4 4 4 20\ndirect\n0.663644 0.663644 0.137187 Rb\n0.701830 0.701830 0.642469 Rb\n0.298170 0.298170 0.357531 Rb\n0.336356 0.336356 0.862813 Rb\n0.724633 0.275367 0.000000 Ti\n0.275367 0.724633 0.000000 Ti\n0.780191 0.219809 0.500000 Ti\n0.219809 0.780191 0.500000 Ti\n0.332936 0.332936 0.594856 P\n0.075354 0.075354 0.098215 P\n0.924646 0.924646 0.901785 P\n0.667064 0.667064 0.405144 P\n0.171631 0.171631 0.116773 S\n0.591410 0.122735 0.653005 S\n0.122735 0.591410 0.653005 S\n0.976524 0.976524 0.414689 S\n0.440061 0.440061 0.448035 S\n0.109272 0.109272 0.950360 S\n0.764666 0.230338 0.152524 S\n0.230338 0.764666 0.152524 S\n0.606041 0.606041 0.912947 S\n0.220077 0.220077 0.610155 S\n0.779923 0.779923 0.389845 S\n0.393959 0.393959 0.087053 S\n0.235334 0.769662 0.847476 S\n0.769662 0.235334 0.847476 S\n0.890728 0.890728 0.049640 S\n0.559939 0.559939 0.551965 S\n0.023476 0.023476 0.585311 S\n0.877265 0.408590 0.346995 S\n0.408590 0.877265 0.346995 S\n0.828369 0.828369 0.883227 S\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Ti",
"P",
"S"
],
"chemical_system": "P-Rb-S-Ti",
"density": 2.401209633625602,
"density_atomic": 0.03563506452967082,
"volume": 897.99191954194,
"volume_molar": 16.899480440075493,
"formula_full": "Rb4 Ti4 P4 S20",
"formula_reduced": "RbTiPS5",
"formula_anonymous": "ABCD5",
"energy": -179.93904045,
"energy_per_atom": -5.6230950140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.87904045,
"band_gap": 0.9166,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.958000Z",
"spacegroup": 12
},
{
"id": "mp-567491",
"created_at": "2022-09-04T14:48:07.779621Z",
"structure_string": "Rb8 Ti4 P12 Se50\n1.0\n0.000000 18.375838 19.192105\n3.516891 0.000000 19.192105\n3.516891 18.375838 0.000000\nRb Ti P Se\n8 4 12 50\ndirect\n0.213089 0.934148 0.933228 Rb\n0.742340 0.968551 0.371384 Rb\n0.315852 0.036911 0.330465 Rb\n0.316772 0.330465 0.036911 Rb\n0.878616 0.332276 0.507660 Rb\n0.919535 0.933228 0.934148 Rb\n0.917724 0.371384 0.968551 Rb\n0.281449 0.507660 0.332276 Rb\n0.345443 0.217757 0.406800 Ti\n0.032243 0.904557 0.220000 Ti\n0.843200 0.220000 0.904557 Ti\n0.030000 0.406800 0.217757 Ti\n0.228759 0.340907 0.342222 P\n0.088113 0.342222 0.340907 P\n0.736932 0.475302 0.928343 P\n0.909093 0.021241 0.161887 P\n0.774698 0.513068 0.390576 P\n0.321657 0.390576 0.513068 P\n0.859424 0.928343 0.475302 P\n0.856417 0.067740 0.792116 P\n0.907778 0.161887 0.021241 P\n0.457884 0.966274 0.393583 P\n0.283726 0.792116 0.067740 P\n0.182260 0.393583 0.966274 P\n0.582853 0.558426 0.157826 Se\n0.357933 0.142067 0.142067 Se\n0.756859 0.021519 0.689179 Se\n0.751501 0.427061 0.439871 Se\n0.100787 0.890288 0.622265 Se\n0.243651 0.138550 0.111227 Se\n0.921149 0.440892 0.574346 Se\n0.188289 0.284115 0.650038 Se\n0.111450 0.006349 0.743429 Se\n0.822939 0.498499 0.868434 Se\n0.138773 0.743429 0.006349 Se\n0.447960 0.596848 0.016115 Se\n0.233885 0.310924 0.802040 Se\n0.074061 0.272370 0.083330 Se\n0.107933 0.892067 0.892067 Se\n0.599962 0.372442 0.061711 Se\n0.228481 0.493141 0.717557 Se\n0.063612 0.574346 0.440892 Se\n0.691574 0.667147 0.549105 Se\n0.532443 0.689179 0.021519 Se\n0.673429 0.330258 0.175519 Se\n0.810129 0.868434 0.498499 Se\n0.455316 0.932039 0.582883 Se\n0.653152 0.802040 0.310924 Se\n0.700895 0.157826 0.558426 Se\n0.255399 0.431531 0.907336 Se\n0.342664 0.844266 0.994601 Se\n0.506571 0.111227 0.138550 Se\n0.317961 0.794684 0.220239 Se\n0.029761 0.582883 0.932039 Se\n0.675654 0.186388 0.328851 Se\n0.877558 0.650038 0.284115 Se\n0.092174 0.549105 0.667147 Se\n0.074481 0.429206 0.576571 Se\n0.667117 0.220239 0.794684 Se\n0.818469 0.994601 0.844266 Se\n0.939076 0.016115 0.596848 Se\n0.977630 0.175939 0.679761 Se\n0.359712 0.149213 0.863340 Se\n0.919742 0.576571 0.429206 Se\n0.820794 0.175519 0.330258 Se\n0.560821 0.717557 0.493141 Se\n0.627735 0.863340 0.149213 Se\n0.386660 0.622265 0.890288 Se\n0.570239 0.083330 0.272370 Se\n0.965885 0.061711 0.372442 Se\n0.381566 0.439871 0.427061 Se\n0.405734 0.907336 0.431531 Se\n0.166670 0.679761 0.175939 Se\n0.809108 0.328851 0.186388 Se\n",
"nsites": 74,
"nelements": 4,
"elements": [
"Rb",
"Ti",
"P",
"Se"
],
"chemical_system": "P-Rb-Se-Ti",
"density": 3.4775008789586006,
"density_atomic": 0.02983135987205261,
"volume": 2480.611018652442,
"volume_molar": 20.18728206098918,
"formula_full": "Rb8 Ti4 P12 Se50",
"formula_reduced": "Rb4Ti2P6Se25",
"formula_anonymous": "A2B4C6D25",
"energy": -339.69686458,
"energy_per_atom": -4.59049817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.09686458,
"band_gap": 1.1898,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2692079,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.989000Z",
"spacegroup": 43
},
{
"id": "mp-1219676",
"created_at": "2022-09-04T14:40:03.791246Z",
"structure_string": "Rb10 Ti2 Sb14 O44\n1.0\n5.224941 5.222767 0.000000\n-5.224941 5.222767 0.000000\n0.000000 3.189375 20.634438\nRb Ti Sb O\n10 2 14 44\ndirect\n0.492034 0.267381 0.975361 Rb\n0.732487 0.507405 0.525179 Rb\n0.507405 0.732487 0.025179 Rb\n0.267381 0.492034 0.475361 Rb\n0.471722 0.094580 0.153291 Rb\n0.905955 0.529265 0.346601 Rb\n0.529265 0.905955 0.846601 Rb\n0.094580 0.471722 0.653291 Rb\n0.937610 0.062708 0.249334 Rb\n0.062708 0.937610 0.749334 Rb\n0.987561 0.372012 0.074623 Ti\n0.372012 0.987561 0.574623 Ti\n0.703899 0.586862 0.188344 Sb\n0.411411 0.298530 0.310620 Sb\n0.298530 0.411411 0.810620 Sb\n0.586862 0.703899 0.688344 Sb\n0.989094 0.896185 0.067538 Sb\n0.104377 0.010664 0.432262 Sb\n0.010664 0.104377 0.932262 Sb\n0.896185 0.989094 0.567538 Sb\n0.212116 0.588547 0.183900 Sb\n0.409900 0.785012 0.314573 Sb\n0.785012 0.409900 0.814573 Sb\n0.588547 0.212116 0.683900 Sb\n0.616357 0.011377 0.429021 Sb\n0.011377 0.616357 0.929021 Sb\n0.642072 0.750435 0.258416 O\n0.248397 0.355706 0.241068 O\n0.355706 0.248397 0.741068 O\n0.750435 0.642072 0.758416 O\n0.768710 0.431085 0.114918 O\n0.574026 0.251326 0.387002 O\n0.251326 0.574026 0.887002 O\n0.431085 0.768710 0.614918 O\n0.990981 0.653554 0.021326 O\n0.349506 0.008268 0.478531 O\n0.008268 0.349506 0.978531 O\n0.653554 0.990981 0.521326 O\n0.817749 0.002391 0.003049 O\n0.998045 0.182026 0.495837 O\n0.182026 0.998045 0.995837 O\n0.002391 0.817749 0.503049 O\n0.185117 0.810207 0.119355 O\n0.191959 0.815817 0.379827 O\n0.815817 0.191959 0.879827 O\n0.810207 0.185117 0.619355 O\n0.773419 0.813564 0.127057 O\n0.187825 0.226315 0.372484 O\n0.226315 0.187825 0.872484 O\n0.813564 0.773419 0.627057 O\n0.986902 0.130943 0.104452 O\n0.870424 0.013506 0.391045 O\n0.013506 0.870424 0.891045 O\n0.130943 0.986902 0.604452 O\n0.950989 0.554342 0.215946 O\n0.451634 0.047800 0.287357 O\n0.047800 0.451634 0.787357 O\n0.554342 0.950989 0.715946 O\n0.471165 0.615456 0.150858 O\n0.383009 0.528463 0.349236 O\n0.528463 0.383009 0.849236 O\n0.615456 0.471165 0.650858 O\n0.234094 0.765244 0.249636 O\n0.765244 0.234094 0.749636 O\n0.190476 0.438882 0.108775 O\n0.565624 0.788993 0.393193 O\n0.788993 0.565624 0.893193 O\n0.438882 0.190476 0.608775 O\n0.636781 0.361722 0.249984 O\n0.361722 0.636781 0.749984 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Rb",
"Ti",
"Sb",
"O"
],
"chemical_system": "O-Rb-Sb-Ti",
"density": 4.952879117289779,
"density_atomic": 0.06215747404641336,
"volume": 1126.1718896062375,
"volume_molar": 9.688522341662777,
"formula_full": "Rb10 Ti2 Sb14 O44",
"formula_reduced": "Rb5TiSb7O22",
"formula_anonymous": "AB5C7D22",
"energy": -449.3212423,
"energy_per_atom": -6.41887489,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -419.0932423,
"band_gap": 1.6305,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.065000Z",
"spacegroup": 9
},
{
"id": "mp-1209611",
"created_at": "2022-09-04T14:42:22.099371Z",
"structure_string": "Rb8 Ti4 Si12 O40\n1.0\n7.317170 0.000000 0.000000\n0.000000 10.209031 0.000000\n0.000000 0.000000 13.072582\nRb Ti Si O\n8 4 12 40\ndirect\n0.198612 0.286350 0.376041 Rb\n0.301388 0.713650 0.876041 Rb\n0.801388 0.786350 0.123959 Rb\n0.698612 0.213650 0.623959 Rb\n0.231614 0.438485 0.088210 Rb\n0.268386 0.561515 0.588210 Rb\n0.768386 0.938485 0.411790 Rb\n0.731614 0.061515 0.911790 Rb\n0.258031 0.055415 0.786951 Ti\n0.241969 0.944585 0.286951 Ti\n0.741969 0.555415 0.713049 Ti\n0.758031 0.444585 0.213049 Ti\n0.527675 0.166748 0.177829 Si\n0.972325 0.833252 0.677829 Si\n0.472325 0.666748 0.322171 Si\n0.027675 0.333252 0.822171 Si\n0.064938 0.645676 0.328013 Si\n0.435062 0.354324 0.828013 Si\n0.935062 0.145676 0.171987 Si\n0.564938 0.854324 0.671987 Si\n0.241068 0.040196 0.048617 Si\n0.258932 0.959804 0.548617 Si\n0.758932 0.540196 0.451383 Si\n0.741068 0.459804 0.951383 Si\n0.066745 0.802195 0.305091 O\n0.433255 0.197805 0.805091 O\n0.933255 0.302195 0.194909 O\n0.566745 0.697805 0.694909 O\n0.233405 0.002069 0.430624 O\n0.266595 0.997931 0.930624 O\n0.766595 0.502069 0.069376 O\n0.733405 0.497931 0.569376 O\n0.039609 0.112945 0.062716 O\n0.460391 0.887055 0.562716 O\n0.960391 0.612945 0.437284 O\n0.539609 0.387055 0.937284 O\n0.074123 0.295073 0.589407 O\n0.425877 0.704927 0.089407 O\n0.925877 0.795073 0.910593 O\n0.574123 0.204927 0.410593 O\n0.423698 0.094674 0.272507 O\n0.076302 0.905326 0.772507 O\n0.576302 0.594674 0.227493 O\n0.923698 0.405326 0.727493 O\n0.032782 0.065423 0.263759 O\n0.467218 0.934577 0.763759 O\n0.967218 0.565423 0.236241 O\n0.532782 0.434577 0.736241 O\n0.559126 0.322036 0.196276 O\n0.940874 0.677964 0.696276 O\n0.440874 0.822036 0.303724 O\n0.059126 0.177964 0.803724 O\n0.399858 0.151421 0.074691 O\n0.100142 0.848579 0.574691 O\n0.600142 0.651421 0.425309 O\n0.899858 0.348579 0.925309 O\n0.723802 0.091049 0.153817 O\n0.776198 0.908951 0.653817 O\n0.276198 0.591049 0.346183 O\n0.223802 0.408951 0.846183 O\n0.245812 0.075572 0.635020 O\n0.254188 0.924428 0.135020 O\n0.754188 0.575572 0.864980 O\n0.745812 0.424428 0.364980 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Ti",
"Si",
"O"
],
"chemical_system": "O-Rb-Si-Ti",
"density": 3.1495669346929724,
"density_atomic": 0.06553766009234775,
"volume": 976.5377633229342,
"volume_molar": 9.188824794041055,
"formula_full": "Rb8 Ti4 Si12 O40",
"formula_reduced": "Rb2TiSi3O10",
"formula_anonymous": "AB2C3D10",
"energy": -483.14986091,
"energy_per_atom": -7.54921657671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -455.66986091,
"band_gap": 0.8978999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0063116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.771000Z",
"spacegroup": 19
},
{
"id": "mp-17037",
"created_at": "2022-09-04T14:43:04.732310Z",
"structure_string": "Rb4 Ti2 Si6 O18\n1.0\n3.501124 -6.064125 0.000000\n3.501124 6.064125 0.000000\n0.000000 0.000000 10.104344\nRb Ti Si O\n4 2 6 18\ndirect\n0.333333 0.666667 0.439995 Rb\n0.666667 0.333333 0.939995 Rb\n0.666667 0.333333 0.560005 Rb\n0.333333 0.666667 0.060005 Rb\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.621098 0.761635 0.750000 Si\n0.859463 0.621098 0.250000 Si\n0.761635 0.140537 0.250000 Si\n0.238365 0.859463 0.750000 Si\n0.140537 0.378902 0.750000 Si\n0.378902 0.238365 0.250000 Si\n0.247514 0.207647 0.387032 O\n0.039867 0.247514 0.887032 O\n0.207647 0.960133 0.887032 O\n0.792353 0.039867 0.387032 O\n0.960133 0.752486 0.387032 O\n0.752486 0.792353 0.887032 O\n0.752486 0.792353 0.612968 O\n0.960133 0.752486 0.112968 O\n0.792353 0.039867 0.112968 O\n0.207647 0.960133 0.612968 O\n0.039867 0.247514 0.612968 O\n0.247514 0.207647 0.112968 O\n0.498828 0.084452 0.250000 O\n0.414377 0.498828 0.750000 O\n0.084452 0.585623 0.750000 O\n0.915548 0.414377 0.250000 O\n0.585623 0.501172 0.250000 O\n0.501172 0.915548 0.750000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Rb",
"Ti",
"Si",
"O"
],
"chemical_system": "O-Rb-Si-Ti",
"density": 3.460389857920447,
"density_atomic": 0.0699209786746251,
"volume": 429.0557793763726,
"volume_molar": 8.612780990986735,
"formula_full": "Rb4 Ti2 Si6 O18",
"formula_reduced": "Rb2Ti(SiO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -235.37856792,
"energy_per_atom": -7.845952264,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.01256792,
"band_gap": 3.1377000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.652000Z",
"spacegroup": 176
},
{
"id": "mp-18582",
"created_at": "2022-09-04T14:42:42.285236Z",
"structure_string": "Rb4 Ti2 Si12 O30\n1.0\n3.746335 6.472901 0.000000\n-3.746335 6.472901 0.000000\n0.000000 4.055789 14.834525\nRb Ti Si O\n4 2 12 30\ndirect\n0.413541 0.141981 0.689113 Rb\n0.141981 0.413541 0.189113 Rb\n0.634434 0.881866 0.021045 Rb\n0.881866 0.634434 0.521045 Rb\n0.781960 0.302370 0.096451 Ti\n0.302370 0.781960 0.596451 Ti\n0.547515 0.416675 0.458368 Si\n0.416675 0.547515 0.958368 Si\n0.640201 0.995831 0.256160 Si\n0.995831 0.640201 0.756160 Si\n0.360190 0.149734 0.445002 Si\n0.149734 0.360190 0.945002 Si\n0.528669 0.640903 0.254132 Si\n0.640903 0.528669 0.754132 Si\n0.077040 0.016504 0.934572 Si\n0.016504 0.077040 0.434572 Si\n0.066417 0.926092 0.247128 Si\n0.926092 0.066417 0.747128 Si\n0.956862 0.433897 0.024289 O\n0.433897 0.956862 0.524289 O\n0.703810 0.487865 0.185474 O\n0.487865 0.703810 0.685474 O\n0.030686 0.089754 0.156406 O\n0.089754 0.030686 0.656406 O\n0.543821 0.511732 0.037151 O\n0.511732 0.543821 0.537151 O\n0.765466 0.196783 0.466155 O\n0.196783 0.765466 0.966155 O\n0.616356 0.173620 0.171031 O\n0.173620 0.616356 0.671031 O\n0.886775 0.845292 0.272884 O\n0.845292 0.886775 0.772884 O\n0.360382 0.352071 0.470732 O\n0.352071 0.360382 0.970732 O\n0.506732 0.096934 0.348053 O\n0.096934 0.506732 0.848053 O\n0.865815 0.123859 0.002013 O\n0.123859 0.865815 0.502013 O\n0.709191 0.289375 0.739879 O\n0.289375 0.709191 0.239879 O\n0.545830 0.563630 0.858773 O\n0.563630 0.545830 0.358773 O\n0.034930 0.056602 0.830265 O\n0.056602 0.034930 0.330265 O\n0.115705 0.235041 0.430641 O\n0.235041 0.115705 0.930641 O\n0.856825 0.548436 0.733185 O\n0.548436 0.856825 0.233185 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Ti",
"Si",
"O"
],
"chemical_system": "O-Rb-Si-Ti",
"density": 2.895674456127449,
"density_atomic": 0.06671631068812167,
"volume": 719.4642435248751,
"volume_molar": 9.026489471445242,
"formula_full": "Rb4 Ti2 Si12 O30",
"formula_reduced": "Rb2Ti(Si2O5)3",
"formula_anonymous": "AB2C6D15",
"energy": -386.55062652,
"energy_per_atom": -8.0531380525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.94062652,
"band_gap": 3.4853,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006438,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.794000Z",
"spacegroup": 9
},
{
"id": "mp-1540553",
"created_at": "2022-09-04T14:48:30.804938Z",
"structure_string": "Rb2 Ti1 Te3 O12\n1.0\n5.112932 -0.031384 -5.112945\n-5.144317 5.144317 0.000000\n5.112958 5.112958 0.031394\nRb Ti Te O\n2 1 3 12\ndirect\n0.261753 0.128192 0.630879 Rb\n0.738247 0.866439 0.369121 Rb\n0.000000 0.497336 0.000000 Ti\n0.499998 0.497332 0.999997 Te\n0.500002 0.997334 0.000003 Te\n0.000000 0.497334 0.500000 Te\n0.651841 0.823255 0.929367 O\n0.868811 0.431748 0.319320 O\n0.253733 0.431753 0.934391 O\n0.255271 0.823256 0.325919 O\n0.253731 0.816648 0.934409 O\n0.255276 0.426690 0.325916 O\n0.348159 0.171413 0.070633 O\n0.131189 0.562937 0.680680 O\n0.746269 0.562916 0.065591 O\n0.744724 0.171414 0.674084 O\n0.746267 0.178020 0.065609 O\n0.744729 0.567985 0.674081 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Rb",
"Ti",
"Te",
"O"
],
"chemical_system": "O-Rb-Te-Ti",
"density": 4.884544572165867,
"density_atomic": 0.06671881786365685,
"volume": 269.7889527476922,
"volume_molar": 9.026150271886618,
"formula_full": "Rb2 Ti1 Te3 O12",
"formula_reduced": "Rb2Ti(TeO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -114.65113084,
"energy_per_atom": -6.3695072688888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.40713084,
"band_gap": 1.6461,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:55.389000Z",
"spacegroup": 166
},
{
"id": "mp-1219756",
"created_at": "2022-09-04T14:41:15.811786Z",
"structure_string": "Rb2 Ti1 Te3 O12\n1.0\n3.634329 6.257268 0.000000\n-3.634329 6.257268 0.000000\n0.000000 4.148912 5.929948\nRb Ti Te O\n2 1 3 12\ndirect\n0.116053 0.151680 0.619842 Rb\n0.848320 0.883947 0.380158 Rb\n0.498090 0.501910 0.000000 Ti\n0.498843 0.001207 0.000329 Te\n0.998793 0.501157 0.999671 Te\n0.498533 0.501467 0.500000 Te\n0.825075 0.826966 0.927664 O\n0.435214 0.434214 0.319433 O\n0.435181 0.820440 0.933410 O\n0.824038 0.429287 0.325236 O\n0.818611 0.435396 0.934598 O\n0.428336 0.826783 0.326112 O\n0.173034 0.174925 0.072336 O\n0.565786 0.564786 0.680567 O\n0.564604 0.181389 0.065402 O\n0.173217 0.571664 0.673888 O\n0.179560 0.564819 0.066590 O\n0.570713 0.175962 0.674764 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Rb",
"Ti",
"Te",
"O"
],
"chemical_system": "O-Rb-Te-Ti",
"density": 4.886055128586127,
"density_atomic": 0.06673945080848663,
"volume": 269.70554569968243,
"volume_molar": 9.02335977753389,
"formula_full": "Rb2 Ti1 Te3 O12",
"formula_reduced": "Rb2Ti(TeO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -114.63522163,
"energy_per_atom": -6.368623423888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.39122163000002,
"band_gap": 1.524,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.53e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.585000Z",
"spacegroup": 5
},
{
"id": "mp-1113853",
"created_at": "2022-09-04T14:42:59.921706Z",
"structure_string": "Rb2 Ti1 Tl1 F6\n1.0\n0.000000 4.652813 4.652813\n4.652813 0.000000 4.652813\n4.652813 4.652813 0.000000\nRb Ti Tl F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Tl\n0.786082 0.213918 0.213918 F\n0.213918 0.213918 0.786082 F\n0.213918 0.786082 0.786082 F\n0.213918 0.786082 0.213918 F\n0.786082 0.213918 0.786082 F\n0.786082 0.786082 0.213918 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Ti",
"Tl",
"F"
],
"chemical_system": "F-Rb-Ti-Tl",
"density": 4.427811929759436,
"density_atomic": 0.049639021222574735,
"volume": 201.45441537135346,
"volume_molar": 12.131868460897984,
"formula_full": "Rb2 Ti1 Tl1 F6",
"formula_reduced": "Rb2TiTlF6",
"formula_anonymous": "ABC2D6",
"energy": -54.34566237,
"energy_per_atom": -5.434566237,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.57366237,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.511000Z",
"spacegroup": 225
},
{
"id": "mp-1219784",
"created_at": "2022-09-04T14:46:42.604631Z",
"structure_string": "Rb2 Ti1 W3 O12\n1.0\n3.694867 6.321550 0.000000\n-3.694867 6.321550 0.000000\n0.000000 4.166879 6.022588\nRb Ti W O\n2 1 3 12\ndirect\n0.822228 0.893567 0.390519 Rb\n0.106433 0.177772 0.609481 Rb\n0.498609 0.501391 0.000000 Ti\n0.998442 0.502068 0.000084 W\n0.497932 0.001558 0.999916 W\n0.498112 0.501888 0.500000 W\n0.186881 0.187720 0.060922 O\n0.562251 0.559721 0.685560 O\n0.186012 0.559292 0.062184 O\n0.560737 0.187723 0.687081 O\n0.560323 0.186146 0.060753 O\n0.186855 0.560213 0.687023 O\n0.812280 0.813119 0.939078 O\n0.440279 0.437749 0.314440 O\n0.813854 0.439677 0.939247 O\n0.439787 0.813145 0.312977 O\n0.440708 0.813988 0.937816 O\n0.812277 0.439263 0.312919 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Rb",
"Ti",
"W",
"O"
],
"chemical_system": "O-Rb-Ti-W",
"density": 5.6797732199823034,
"density_atomic": 0.06397892924645905,
"volume": 281.3426265803944,
"volume_molar": 9.41269388364029,
"formula_full": "Rb2 Ti1 W3 O12",
"formula_reduced": "Rb2Ti(WO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -152.97599786,
"energy_per_atom": -8.498666547777779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.41799786,
"band_gap": 2.8232,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.378000Z",
"spacegroup": 5
},
{
"id": "mp-1111723",
"created_at": "2022-09-04T14:39:16.526295Z",
"structure_string": "Rb2 Tl1 Ag1 Br6\n1.0\n0.000000 5.624950 5.624950\n5.624950 0.000000 5.624950\n5.624950 5.624950 0.000000\nRb Tl Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ag\n0.748351 0.251649 0.251649 Br\n0.251649 0.251649 0.748351 Br\n0.251649 0.748351 0.748351 Br\n0.251649 0.748351 0.251649 Br\n0.748351 0.251649 0.748351 Br\n0.748351 0.748351 0.251649 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Tl",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Rb-Tl",
"density": 4.490699223048228,
"density_atomic": 0.02809402763105969,
"volume": 355.94753914687476,
"volume_molar": 21.4356618391809,
"formula_full": "Rb2 Tl1 Ag1 Br6",
"formula_reduced": "Rb2TlAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -30.12652254,
"energy_per_atom": -3.012652254,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.92252254,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.703000Z",
"spacegroup": 225
}
]
}