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=formula_anonymous&page=155",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=153",
"results": [
{
"id": "mp-1044589",
"created_at": "2022-09-04T14:40:42.074438Z",
"structure_string": "Ba6 Bi6 F33\n1.0\n3.943583 -6.830486 0.000000\n3.943583 6.830486 0.000000\n0.000000 0.000000 15.397321\nBa Bi F\n6 6 33\ndirect\n0.852958 0.823493 0.651404 Ba\n0.468345 0.076988 0.815711 Ba\n0.970535 0.147042 0.984737 Ba\n0.923012 0.391357 0.482377 Ba\n0.608643 0.531655 0.149044 Ba\n0.176507 0.029465 0.318070 Ba\n0.861642 0.637155 0.895581 Bi\n0.180627 0.469358 0.728852 Bi\n0.530642 0.711268 0.395518 Bi\n0.775513 0.138358 0.228915 Bi\n0.288732 0.819373 0.062185 Bi\n0.362845 0.224487 0.562248 Bi\n0.983248 0.738809 0.043327 F\n0.775450 0.338120 0.937839 F\n0.755561 0.016752 0.376661 F\n0.512479 0.143924 0.466716 F\n0.896176 0.938390 0.187388 F\n0.276132 0.264373 0.192587 F\n0.856076 0.368555 0.133383 F\n0.735627 0.011759 0.859254 F\n0.042213 0.103824 0.520721 F\n0.608843 0.974205 0.086535 F\n0.631445 0.487521 0.800050 F\n0.261191 0.244439 0.709994 F\n0.659324 0.669567 0.979142 F\n0.338851 0.101052 0.013733 F\n0.010243 0.340676 0.312476 F\n0.661880 0.437330 0.604505 F\n0.242380 0.754846 0.921905 F\n0.365362 0.391157 0.419868 F\n0.262975 0.723996 0.403009 F\n0.330433 0.989757 0.645809 F\n0.461021 0.737025 0.736343 F\n0.898948 0.237799 0.680400 F\n0.762201 0.661149 0.347067 F\n0.512466 0.757620 0.255239 F\n0.025795 0.634638 0.753202 F\n0.061610 0.957787 0.854055 F\n0.562670 0.224550 0.271172 F\n0.176150 0.390360 0.862336 F\n0.214209 0.823850 0.195669 F\n0.276004 0.538979 0.069676 F\n0.988241 0.723868 0.525921 F\n0.245154 0.487534 0.588572 F\n0.609640 0.785791 0.529003 F\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Ba",
"Bi",
"F"
],
"chemical_system": "Ba-Bi-F",
"density": 5.414584958904741,
"density_atomic": 0.05424937796676751,
"volume": 829.5025986761809,
"volume_molar": 11.100847577808336,
"formula_full": "Ba6 Bi6 F33",
"formula_reduced": "Ba2Bi2F11",
"formula_anonymous": "A2B2C11",
"energy": -238.70999016000005,
"energy_per_atom": -5.304666448000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.46399016,
"band_gap": 0.1393,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.0007923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.745000Z",
"spacegroup": 145
},
{
"id": "mp-504532",
"created_at": "2022-09-04T14:40:53.221778Z",
"structure_string": "As8 W8 O44\n1.0\n6.576078 0.000000 0.000000\n0.000000 8.372634 0.000000\n0.000000 0.000000 16.642486\nAs W O\n8 8 44\ndirect\n0.750000 0.912387 0.910908 As\n0.250000 0.087613 0.089092 As\n0.250000 0.412387 0.589092 As\n0.750000 0.587613 0.410908 As\n0.750000 0.989032 0.243965 As\n0.250000 0.010968 0.756035 As\n0.250000 0.489032 0.256035 As\n0.750000 0.510968 0.743965 As\n0.750000 0.268787 0.562722 W\n0.250000 0.731213 0.437278 W\n0.250000 0.768787 0.937278 W\n0.750000 0.231213 0.062722 W\n0.750000 0.918943 0.696759 W\n0.250000 0.081057 0.303241 W\n0.250000 0.418943 0.803241 W\n0.750000 0.581057 0.196759 W\n0.549034 0.713679 0.429399 O\n0.049034 0.286321 0.570601 O\n0.450966 0.213679 0.070601 O\n0.950966 0.786321 0.929399 O\n0.450966 0.286321 0.570601 O\n0.950966 0.713679 0.429399 O\n0.549034 0.786321 0.929399 O\n0.049034 0.213679 0.070601 O\n0.549107 0.074679 0.294745 O\n0.049107 0.925321 0.705255 O\n0.450893 0.574679 0.205255 O\n0.950893 0.425321 0.794745 O\n0.450893 0.925321 0.705255 O\n0.950893 0.074679 0.294745 O\n0.750000 0.470411 0.645231 O\n0.049107 0.574679 0.205255 O\n0.750000 0.494527 0.320491 O\n0.250000 0.505473 0.679509 O\n0.250000 0.994527 0.179509 O\n0.750000 0.005473 0.820491 O\n0.750000 0.787803 0.263995 O\n0.250000 0.212197 0.736005 O\n0.250000 0.287803 0.236005 O\n0.750000 0.712197 0.763995 O\n0.750000 0.684516 0.106869 O\n0.250000 0.315484 0.893131 O\n0.250000 0.184516 0.393131 O\n0.750000 0.815484 0.606869 O\n0.750000 0.365257 0.158356 O\n0.250000 0.634743 0.841644 O\n0.250000 0.865257 0.341644 O\n0.750000 0.134743 0.658356 O\n0.750000 0.113338 0.494332 O\n0.250000 0.886662 0.505668 O\n0.250000 0.613338 0.005668 O\n0.750000 0.386662 0.994332 O\n0.750000 0.445486 0.484152 O\n0.250000 0.554514 0.515848 O\n0.250000 0.945486 0.015848 O\n0.750000 0.054514 0.984152 O\n0.750000 0.029589 0.145231 O\n0.250000 0.970411 0.854769 O\n0.250000 0.529589 0.354769 O\n0.549107 0.425321 0.794745 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"As",
"W",
"O"
],
"chemical_system": "As-O-W",
"density": 5.027113452595484,
"density_atomic": 0.06547929387374787,
"volume": 916.3202052191855,
"volume_molar": 9.197015428436702,
"formula_full": "As8 W8 O44",
"formula_reduced": "As2W2O11",
"formula_anonymous": "A2B2C11",
"energy": -470.62682317,
"energy_per_atom": -7.843780386166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.89482317,
"band_gap": 2.7163000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018742,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.779000Z",
"spacegroup": 62
},
{
"id": "mp-1182905",
"created_at": "2022-09-04T14:46:36.343306Z",
"structure_string": "Al2 Si2 O11\n1.0\n5.919969 2.451109 0.000000\n-5.919969 2.451109 0.000000\n0.000000 0.500676 11.557210\nAl Si O\n2 2 11\ndirect\n0.991972 0.490432 0.938448 Al\n0.490432 0.991972 0.938448 Al\n0.056355 0.555025 0.270226 Si\n0.555025 0.056355 0.270226 Si\n0.238430 0.884399 0.201942 O\n0.884399 0.238430 0.201942 O\n0.019479 0.019479 0.021884 O\n0.727942 0.370444 0.339718 O\n0.370444 0.727942 0.339718 O\n0.172663 0.824764 0.857900 O\n0.824764 0.172663 0.857900 O\n0.963171 0.963171 0.921540 O\n0.231427 0.231427 0.607785 O\n0.317696 0.652801 0.006662 O\n0.652801 0.317696 0.006662 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 1.416588153631979,
"density_atomic": 0.044722513265155805,
"volume": 335.40154398448794,
"volume_molar": 13.46556872663945,
"formula_full": "Al2 Si2 O11",
"formula_reduced": "Al2Si2O11",
"formula_anonymous": "A2B2C11",
"energy": -95.07684281,
"energy_per_atom": -6.338456187333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.30584281,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.155000Z",
"spacegroup": 8
},
{
"id": "mp-581413",
"created_at": "2022-09-04T14:43:13.385480Z",
"structure_string": "Ta8 Hg8 F44\n1.0\n3.866187 11.941993 0.000000\n-3.866187 11.941993 0.000000\n0.000000 9.001731 12.041623\nTa Hg F\n8 8 44\ndirect\n0.375471 0.922873 0.483187 Ta\n0.086800 0.701522 0.628681 Ta\n0.077127 0.624529 0.016813 Ta\n0.298478 0.913200 0.871319 Ta\n0.701522 0.086800 0.128681 Ta\n0.624529 0.077127 0.516813 Ta\n0.922873 0.375471 0.983187 Ta\n0.913200 0.298478 0.371319 Ta\n0.057170 0.531658 0.373900 Hg\n0.531658 0.057170 0.873900 Hg\n0.332167 0.800769 0.214974 Hg\n0.800769 0.332167 0.714974 Hg\n0.667833 0.199231 0.785026 Hg\n0.942830 0.468342 0.626100 Hg\n0.468342 0.942830 0.126100 Hg\n0.199231 0.667833 0.285026 Hg\n0.883830 0.450249 0.404387 F\n0.206580 0.400991 0.000040 F\n0.599009 0.793420 0.499960 F\n0.399715 0.722517 0.577160 F\n0.216378 0.037459 0.606630 F\n0.549751 0.116170 0.095613 F\n0.478160 0.844013 0.354664 F\n0.793420 0.599009 0.999960 F\n0.244439 0.698686 0.486984 F\n0.277483 0.600285 0.922840 F\n0.491441 0.726225 0.791348 F\n0.844013 0.478160 0.854664 F\n0.100417 0.995746 0.853111 F\n0.891100 0.737276 0.752387 F\n0.899583 0.004254 0.146889 F\n0.783622 0.962541 0.393370 F\n0.108900 0.262724 0.247613 F\n0.037459 0.216378 0.106630 F\n0.962541 0.783622 0.893370 F\n0.755561 0.301314 0.513016 F\n0.995746 0.100417 0.353111 F\n0.004254 0.899583 0.646889 F\n0.273775 0.508559 0.708652 F\n0.123844 0.077742 0.461964 F\n0.116170 0.549751 0.595613 F\n0.077742 0.123844 0.961964 F\n0.600285 0.277483 0.422840 F\n0.508559 0.273775 0.208652 F\n0.698686 0.244439 0.986984 F\n0.521840 0.155987 0.645336 F\n0.301314 0.755561 0.013016 F\n0.450249 0.883830 0.904387 F\n0.143016 0.321727 0.889597 F\n0.726225 0.491441 0.291348 F\n0.922258 0.876156 0.038036 F\n0.262724 0.108900 0.747613 F\n0.321727 0.143016 0.389597 F\n0.155987 0.521840 0.145336 F\n0.876156 0.922258 0.538036 F\n0.737276 0.891100 0.252387 F\n0.722517 0.399715 0.077160 F\n0.400991 0.206580 0.500040 F\n0.678273 0.856984 0.610403 F\n0.856984 0.678273 0.110403 F\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ta",
"Hg",
"F"
],
"chemical_system": "F-Hg-Ta",
"density": 5.806663572882324,
"density_atomic": 0.0539605739141238,
"volume": 1111.9229401727216,
"volume_molar": 11.160260766655314,
"formula_full": "Ta8 Hg8 F44",
"formula_reduced": "Ta2Hg2F11",
"formula_anonymous": "A2B2C11",
"energy": -367.93371979,
"energy_per_atom": -6.132228663166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.60571979,
"band_gap": 1.2916,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0185288,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.282000Z",
"spacegroup": 15
},
{
"id": "mp-19522",
"created_at": "2022-09-04T14:43:24.292743Z",
"structure_string": "P8 W8 O44\n1.0\n6.318643 0.000000 0.000000\n0.000000 8.169283 0.000000\n0.000000 0.000000 16.169071\nP W O\n8 8 44\ndirect\n0.750000 0.587964 0.584756 P\n0.250000 0.412036 0.415244 P\n0.250000 0.087964 0.915244 P\n0.750000 0.912036 0.084756 P\n0.750000 0.993807 0.756649 P\n0.250000 0.006193 0.243351 P\n0.250000 0.493807 0.743351 P\n0.750000 0.506193 0.256649 P\n0.250000 0.730348 0.562326 W\n0.750000 0.269652 0.437674 W\n0.750000 0.230348 0.937674 W\n0.250000 0.769652 0.062326 W\n0.250000 0.087535 0.699186 W\n0.750000 0.912465 0.300814 W\n0.750000 0.587535 0.800814 W\n0.250000 0.412465 0.199186 W\n0.250000 0.547464 0.481094 O\n0.750000 0.452536 0.518906 O\n0.750000 0.047464 0.018906 O\n0.250000 0.952536 0.981094 O\n0.250000 0.533813 0.652508 O\n0.750000 0.466187 0.347492 O\n0.750000 0.033813 0.847492 O\n0.250000 0.966187 0.152508 O\n0.443918 0.298459 0.431204 O\n0.943918 0.701541 0.568796 O\n0.556082 0.798459 0.068796 O\n0.056082 0.201541 0.931204 O\n0.556082 0.701541 0.568796 O\n0.056082 0.298459 0.431204 O\n0.250000 0.307592 0.759531 O\n0.443918 0.201541 0.931204 O\n0.250000 0.631251 0.158006 O\n0.750000 0.368749 0.841994 O\n0.750000 0.131251 0.341994 O\n0.250000 0.868749 0.658006 O\n0.250000 0.312941 0.105920 O\n0.750000 0.687059 0.894080 O\n0.750000 0.812941 0.394080 O\n0.250000 0.187059 0.605920 O\n0.250000 0.613464 0.991394 O\n0.750000 0.386536 0.008606 O\n0.750000 0.113464 0.508606 O\n0.250000 0.886536 0.491394 O\n0.943720 0.429190 0.210908 O\n0.443720 0.570810 0.789092 O\n0.056280 0.929190 0.289092 O\n0.556280 0.070810 0.710908 O\n0.056280 0.570810 0.789092 O\n0.556280 0.429190 0.210908 O\n0.943720 0.070810 0.710908 O\n0.443720 0.929190 0.289092 O\n0.250000 0.485494 0.328956 O\n0.750000 0.514506 0.671044 O\n0.750000 0.985494 0.171044 O\n0.250000 0.014506 0.828956 O\n0.250000 0.192408 0.259531 O\n0.750000 0.807592 0.740469 O\n0.750000 0.692408 0.240469 O\n0.943918 0.798459 0.068796 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"P",
"W",
"O"
],
"chemical_system": "O-P-W",
"density": 4.819668102883694,
"density_atomic": 0.07188833457992796,
"volume": 834.6277647215475,
"volume_molar": 8.377076468928868,
"formula_full": "P8 W8 O44",
"formula_reduced": "P2W2O11",
"formula_anonymous": "A2B2C11",
"energy": -507.7274845099999,
"energy_per_atom": -8.462124741833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -441.99548451,
"band_gap": 2.8842000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003289,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.993000Z",
"spacegroup": 62
},
{
"id": "mp-1179005",
"created_at": "2022-09-04T14:42:08.595086Z",
"structure_string": "V4 Re4 O22\n1.0\n3.502917 -6.812211 0.000000\n3.502917 6.812211 0.000000\n0.000000 0.000000 9.095938\nV Re O\n4 4 22\ndirect\n0.747026 0.252974 0.217523 V\n0.445911 0.554089 0.489610 V\n0.554089 0.445911 0.989610 V\n0.252974 0.747026 0.717523 V\n0.005080 0.994920 0.516434 Re\n0.298352 0.701648 0.146791 Re\n0.994920 0.005080 0.016434 Re\n0.701648 0.298352 0.646791 Re\n0.623166 0.376834 0.168099 O\n0.829368 0.170632 0.656008 O\n0.160520 0.271621 0.466789 O\n0.962810 0.037190 0.200838 O\n0.747001 0.252999 0.401112 O\n0.728379 0.839480 0.466789 O\n0.170632 0.829368 0.156008 O\n0.656847 0.343153 0.832240 O\n0.252999 0.747001 0.901112 O\n0.419320 0.580680 0.046781 O\n0.271621 0.160520 0.966789 O\n0.376834 0.623166 0.668099 O\n0.428067 0.016919 0.645164 O\n0.571933 0.983081 0.145164 O\n0.839480 0.728379 0.966789 O\n0.016919 0.428067 0.145164 O\n0.983081 0.571933 0.645164 O\n0.580680 0.419320 0.546781 O\n0.343153 0.656847 0.332240 O\n0.037190 0.962810 0.700838 O\n0.884050 0.115950 0.926658 O\n0.115950 0.884050 0.426658 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"V",
"Re",
"O"
],
"chemical_system": "O-Re-V",
"density": 4.974976234654845,
"density_atomic": 0.06910760294116247,
"volume": 434.1056370533023,
"volume_molar": 8.714150836814861,
"formula_full": "V4 Re4 O22",
"formula_reduced": "V2Re2O11",
"formula_anonymous": "A2B2C11",
"energy": -258.89535658,
"energy_per_atom": -8.629845219333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.98135658,
"band_gap": 0.6779,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0040562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.904000Z",
"spacegroup": 36
},
{
"id": "mp-1041199",
"created_at": "2022-09-04T14:43:11.215052Z",
"structure_string": "Ba6 Ni6 F33\n1.0\n3.800582 -6.582801 0.000000\n3.800582 6.582801 0.000000\n0.000000 0.000000 13.938962\nBa Ni F\n6 6 33\ndirect\n0.530006 0.181367 0.675695 Ba\n0.153708 0.477499 0.827631 Ba\n0.651361 0.469994 0.009029 Ba\n0.522501 0.676209 0.494297 Ba\n0.323791 0.846292 0.160964 Ba\n0.818633 0.348639 0.342362 Ba\n0.649286 0.975893 0.881808 Ni\n0.856344 0.775117 0.726288 Ni\n0.224883 0.081227 0.392954 Ni\n0.326607 0.350714 0.215141 Ni\n0.918773 0.143656 0.059621 Ni\n0.024107 0.673393 0.548475 Ni\n0.632108 0.050919 0.015486 F\n0.518829 0.711662 0.930278 F\n0.418810 0.367892 0.348819 F\n0.109221 0.505315 0.486018 F\n0.518620 0.269958 0.181226 F\n0.937304 0.604859 0.185391 F\n0.494685 0.603906 0.152685 F\n0.395141 0.332445 0.852058 F\n0.751337 0.481380 0.514560 F\n0.208258 0.267684 0.089663 F\n0.396094 0.890779 0.819352 F\n0.949081 0.581190 0.682153 F\n0.327869 0.043387 0.999046 F\n0.992302 0.414568 0.014190 F\n0.715518 0.672131 0.332379 F\n0.288338 0.807167 0.596945 F\n0.936828 0.091636 0.920994 F\n0.059426 0.791742 0.422996 F\n0.012076 0.126603 0.405899 F\n0.956613 0.284482 0.665713 F\n0.114526 0.987924 0.739233 F\n0.585432 0.577735 0.680856 F\n0.422265 0.007698 0.347523 F\n0.154808 0.063172 0.254327 F\n0.732316 0.940574 0.756329 F\n0.730042 0.248663 0.847893 F\n0.192833 0.481171 0.263612 F\n0.837182 0.668168 0.846452 F\n0.830987 0.162818 0.179785 F\n0.873397 0.885474 0.072566 F\n0.667555 0.062696 0.518725 F\n0.908364 0.845192 0.587661 F\n0.331832 0.169013 0.513119 F\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Ba",
"Ni",
"F"
],
"chemical_system": "Ba-F-Ni",
"density": 4.292796988788277,
"density_atomic": 0.06451953821947928,
"volume": 697.4631443721945,
"volume_molar": 9.333824956270128,
"formula_full": "Ba6 Ni6 F33",
"formula_reduced": "Ba2Ni2F11",
"formula_anonymous": "A2B2C11",
"energy": -228.07394315,
"energy_per_atom": -5.068309847777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.58194315,
"band_gap": 0.6261999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0012632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.648000Z",
"spacegroup": 145
},
{
"id": "mp-647218",
"created_at": "2022-09-04T14:42:49.090779Z",
"structure_string": "Re8 P8 O44\n1.0\n6.400494 0.000000 0.000000\n0.000000 7.925307 0.000000\n0.000000 0.000000 15.493324\nRe P O\n8 8 44\ndirect\n0.250000 0.257758 0.470263 Re\n0.750000 0.051554 0.213553 Re\n0.250000 0.242242 0.970263 Re\n0.750000 0.757758 0.029737 Re\n0.250000 0.948446 0.786447 Re\n0.250000 0.551554 0.286447 Re\n0.750000 0.448446 0.713553 Re\n0.750000 0.742242 0.529737 Re\n0.750000 0.876890 0.738941 P\n0.750000 0.141063 0.433377 P\n0.250000 0.376890 0.761059 P\n0.750000 0.358938 0.933377 P\n0.750000 0.623110 0.238941 P\n0.250000 0.641062 0.066623 P\n0.250000 0.123110 0.261059 P\n0.250000 0.858938 0.566623 P\n0.750000 0.542276 0.965231 O\n0.750000 0.933949 0.109427 O\n0.250000 0.385389 0.559318 O\n0.250000 0.433949 0.390573 O\n0.750000 0.957724 0.465231 O\n0.939349 0.240061 0.467504 O\n0.939349 0.259939 0.967504 O\n0.250000 0.861259 0.665940 O\n0.750000 0.885389 0.940682 O\n0.250000 0.392474 0.860577 O\n0.559115 0.527651 0.277556 O\n0.750000 0.691188 0.768322 O\n0.750000 0.253013 0.666965 O\n0.250000 0.308812 0.231678 O\n0.059115 0.472349 0.722444 O\n0.940885 0.972349 0.777556 O\n0.060651 0.759939 0.532496 O\n0.750000 0.361259 0.834060 O\n0.750000 0.614611 0.440682 O\n0.440885 0.027651 0.222444 O\n0.440885 0.472349 0.722444 O\n0.059115 0.027651 0.222444 O\n0.250000 0.114611 0.059318 O\n0.750000 0.808812 0.268322 O\n0.250000 0.746987 0.333035 O\n0.560651 0.259939 0.967504 O\n0.750000 0.892474 0.639423 O\n0.250000 0.042276 0.534769 O\n0.940885 0.527651 0.277556 O\n0.750000 0.607526 0.139423 O\n0.439349 0.740061 0.032496 O\n0.250000 0.638741 0.165940 O\n0.250000 0.107526 0.360577 O\n0.060651 0.740061 0.032496 O\n0.750000 0.138741 0.334060 O\n0.250000 0.457724 0.034769 O\n0.250000 0.066051 0.890573 O\n0.250000 0.753013 0.833035 O\n0.560651 0.240061 0.467504 O\n0.750000 0.566051 0.609427 O\n0.750000 0.246987 0.166965 O\n0.439349 0.759939 0.532496 O\n0.250000 0.191188 0.731678 O\n0.559115 0.972349 0.777556 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Re",
"P",
"O"
],
"chemical_system": "O-P-Re",
"density": 5.158427715369449,
"density_atomic": 0.07634437748791396,
"volume": 785.9124925014755,
"volume_molar": 7.888126091477217,
"formula_full": "Re8 P8 O44",
"formula_reduced": "Re2P2O11",
"formula_anonymous": "A2B2C11",
"energy": -498.91315032000006,
"energy_per_atom": -8.315219172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -468.68515032,
"band_gap": 0.4289999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027205,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.406000Z",
"spacegroup": 62
},
{
"id": "mp-1186878",
"created_at": "2022-09-04T14:41:51.530941Z",
"structure_string": "Ta2 Mo2 O11\n1.0\n8.818123 -2.855586 0.000000\n8.818123 2.855586 0.000000\n7.893394 0.000000 4.858806\nTa Mo O\n2 2 11\ndirect\n0.371877 0.371877 0.371877 Ta\n0.628123 0.628123 0.628123 Ta\n0.112845 0.112845 0.112845 Mo\n0.887155 0.887155 0.887155 Mo\n0.738809 0.256051 0.738809 O\n0.256051 0.738809 0.738809 O\n0.738809 0.738809 0.256051 O\n0.743949 0.261191 0.261191 O\n0.261191 0.743949 0.261191 O\n0.261191 0.261191 0.743949 O\n0.179455 0.179455 0.179455 O\n0.820545 0.820545 0.820545 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ta",
"Mo",
"O"
],
"chemical_system": "Mo-O-Ta",
"density": 4.952262449582678,
"density_atomic": 0.06129997647918327,
"volume": 244.69829943725702,
"volume_molar": 9.824050686291937,
"formula_full": "Ta2 Mo2 O11",
"formula_reduced": "Ta2Mo2O11",
"formula_anonymous": "A2B2C11",
"energy": -138.99087637,
"energy_per_atom": -9.266058424666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.02987637,
"band_gap": 2.585,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.697000Z",
"spacegroup": 166
},
{
"id": "mp-1221593",
"created_at": "2022-09-04T14:41:10.761601Z",
"structure_string": "Mo2 P2 O11\n1.0\n6.536768 0.000000 0.000000\n0.000000 3.889265 0.000000\n0.000000 1.875361 8.603790\nMo P O\n2 2 11\ndirect\n0.500000 0.352106 0.270111 Mo\n0.000000 0.659746 0.716712 Mo\n0.500000 0.680420 0.847256 P\n0.000000 0.404091 0.164946 P\n0.500000 0.868949 0.244311 O\n0.000000 0.112657 0.753092 O\n0.500000 0.262384 0.467902 O\n0.000000 0.737058 0.518969 O\n0.500000 0.480059 0.019843 O\n0.000000 0.491122 0.995109 O\n0.814235 0.354559 0.263342 O\n0.185765 0.354559 0.263342 O\n0.299554 0.617127 0.754172 O\n0.700446 0.617127 0.754172 O\n0.500000 0.065547 0.849883 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.262993753828498,
"density_atomic": 0.06857579492109613,
"volume": 218.736071776625,
"volume_molar": 8.781729423521993,
"formula_full": "Mo2 P2 O11",
"formula_reduced": "Mo2P2O11",
"formula_anonymous": "A2B2C11",
"energy": -116.93693572,
"energy_per_atom": -7.795795714666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.97593572,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5744738,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.725000Z",
"spacegroup": 6
},
{
"id": "mp-1101589",
"created_at": "2022-09-04T14:48:23.855202Z",
"structure_string": "Mo4 P4 O22\n1.0\n6.437696 0.000000 0.000000\n0.013221 7.607010 0.000000\n0.026623 2.398368 8.833915\nMo P O\n4 4 22\ndirect\n0.246726 0.391400 0.704935 Mo\n0.753274 0.608600 0.295065 Mo\n0.247829 0.184175 0.139310 Mo\n0.752171 0.815825 0.860690 Mo\n0.748811 0.070014 0.116290 P\n0.748898 0.490767 0.670689 P\n0.251102 0.509233 0.329311 P\n0.251189 0.929986 0.883710 P\n0.254720 0.982365 0.037751 O\n0.240385 0.042515 0.315571 O\n0.753215 0.906416 0.251101 O\n0.745280 0.017635 0.962249 O\n0.062507 0.638741 0.304893 O\n0.758119 0.376324 0.357977 O\n0.759615 0.957485 0.684429 O\n0.246785 0.093584 0.748899 O\n0.058459 0.803177 0.892033 O\n0.443466 0.633516 0.306901 O\n0.751523 0.636736 0.520132 O\n0.248719 0.356196 0.906668 O\n0.750481 0.587847 0.804011 O\n0.751281 0.643804 0.093332 O\n0.555821 0.194610 0.115688 O\n0.937493 0.361259 0.695107 O\n0.249519 0.412153 0.195989 O\n0.556534 0.366484 0.693099 O\n0.241881 0.623676 0.642023 O\n0.248477 0.363264 0.479868 O\n0.444179 0.805390 0.884312 O\n0.941541 0.196823 0.107967 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.299658378099443,
"density_atomic": 0.06934634673472229,
"volume": 432.6111094901955,
"volume_molar": 8.68414998563243,
"formula_full": "Mo4 P4 O22",
"formula_reduced": "Mo2P2O11",
"formula_anonymous": "A2B2C11",
"energy": -241.81170443,
"energy_per_atom": -8.060390147666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.88970443,
"band_gap": 1.9922,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046165,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:04.787000Z",
"spacegroup": 2
},
{
"id": "mp-1049304",
"created_at": "2022-09-04T14:48:25.291530Z",
"structure_string": "Ba6 Mn6 F33\n1.0\n3.868030 -6.699624 0.000000\n3.868030 6.699624 0.000000\n0.000000 0.000000 14.087523\nBa Mn F\n6 6 33\ndirect\n0.538485 0.163956 0.662846 Ba\n0.149448 0.413496 0.815483 Ba\n0.625470 0.461515 0.996179 Ba\n0.586504 0.735952 0.482149 Ba\n0.264048 0.850552 0.148816 Ba\n0.836044 0.374530 0.329512 Ba\n0.540246 0.960911 0.906893 Mn\n0.850080 0.804342 0.722075 Mn\n0.195658 0.045738 0.388742 Mn\n0.420665 0.459754 0.240226 Mn\n0.954262 0.149920 0.055408 Mn\n0.039089 0.579335 0.573560 Mn\n0.677523 0.046135 0.031131 F\n0.440598 0.697226 0.945597 F\n0.368612 0.322477 0.364464 F\n0.135033 0.515918 0.467139 F\n0.521936 0.300763 0.191348 F\n0.925903 0.577393 0.176173 F\n0.484082 0.619115 0.133806 F\n0.422607 0.348510 0.842840 F\n0.778827 0.478064 0.524682 F\n0.219263 0.255889 0.079398 F\n0.380885 0.864967 0.800473 F\n0.953865 0.631388 0.697797 F\n0.359585 0.024092 0.984581 F\n0.996426 0.399975 0.014301 F\n0.664507 0.640415 0.317914 F\n0.302774 0.743372 0.612264 F\n0.975681 0.101227 0.929935 F\n0.036626 0.780737 0.412731 F\n0.990995 0.091707 0.414476 F\n0.975908 0.335493 0.651248 F\n0.100712 0.009005 0.747809 F\n0.600025 0.596451 0.680968 F\n0.403549 0.003574 0.347634 F\n0.125545 0.024319 0.263268 F\n0.744111 0.963374 0.746065 F\n0.699237 0.221173 0.858015 F\n0.256628 0.559402 0.278930 F\n0.811430 0.711068 0.844693 F\n0.899638 0.188570 0.178026 F\n0.908293 0.899288 0.081143 F\n0.651490 0.074097 0.509507 F\n0.898773 0.874455 0.596602 F\n0.288932 0.100362 0.511359 F\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"F"
],
"chemical_system": "Ba-F-Mn",
"density": 4.049443496958176,
"density_atomic": 0.06163219235826203,
"volume": 730.1379080987305,
"volume_molar": 9.77109612618333,
"formula_full": "Ba6 Mn6 F33",
"formula_reduced": "Ba2Mn2F11",
"formula_anonymous": "A2B2C11",
"energy": -274.38075308,
"energy_per_atom": -6.0973500684444435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.12675308,
"band_gap": 1.6667,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.1462767,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:21.617000Z",
"spacegroup": 145
}
]
}