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=band_gap&page=10385",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10383",
"results": [
{
"id": "mp-780154",
"created_at": "2022-09-04T14:40:28.440130Z",
"structure_string": "Li16 Fe4 O12 F4\n1.0\n0.000000 -0.000002 6.413413\n0.000002 7.292061 -0.000002\n-8.040361 -0.000002 0.000000\nLi Fe O F\n16 4 12 4\ndirect\n0.497543 0.506640 0.335538 Li\n0.497543 0.006642 0.835542 Li\n0.997543 0.493360 0.335538 Li\n0.997543 0.993359 0.835542 Li\n0.997543 0.493360 0.664462 Li\n0.997542 0.993359 0.164458 Li\n0.497543 0.506640 0.664462 Li\n0.497543 0.006642 0.164458 Li\n0.237342 0.732516 0.152495 Li\n0.237343 0.232520 0.652497 Li\n0.737342 0.267484 0.152495 Li\n0.737344 0.767480 0.652497 Li\n0.737342 0.267484 0.847506 Li\n0.737344 0.767480 0.347503 Li\n0.237342 0.732516 0.847505 Li\n0.237343 0.232520 0.347503 Li\n0.276511 0.853628 0.499999 Fe\n0.776504 0.146372 0.500001 Fe\n0.276489 0.353608 0.000000 Fe\n0.776495 0.646390 0.000000 Fe\n0.010123 0.798854 0.000000 O\n0.010116 0.298854 0.500000 O\n0.510122 0.201147 0.000000 O\n0.510118 0.701146 0.500000 O\n0.249744 0.468624 0.206906 O\n0.249744 0.968625 0.706912 O\n0.749745 0.531376 0.206906 O\n0.749744 0.031374 0.706913 O\n0.749745 0.531376 0.793094 O\n0.749744 0.031375 0.293088 O\n0.249744 0.468624 0.793094 O\n0.249744 0.968626 0.293088 O\n0.994119 0.205449 0.000000 F\n0.994127 0.705452 0.500000 F\n0.494120 0.794551 0.000000 F\n0.494128 0.294548 0.500000 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.660327902682551,
"density_atomic": 0.09573868359847146,
"volume": 376.02355335262587,
"volume_molar": 6.290185464902452,
"formula_full": "Li16 Fe4 O12 F4",
"formula_reduced": "Li4FeO3F",
"formula_anonymous": "ABC3D4",
"energy": -210.32955492,
"energy_per_atom": -5.842487636666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.21355492,
"band_gap": 2.7852,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.414000Z",
"spacegroup": 36
},
{
"id": "mp-754079",
"created_at": "2022-09-04T14:45:04.929254Z",
"structure_string": "Gd4 As4 O16\n1.0\n7.077276 0.000000 0.000000\n0.000000 6.708872 0.000000\n0.000000 4.873583 6.645862\nGd As O\n4 4 16\ndirect\n0.852830 0.809883 0.781715 Gd\n0.352830 0.190117 0.718285 Gd\n0.647170 0.809883 0.281715 Gd\n0.147170 0.190117 0.218285 Gd\n0.838704 0.310995 0.801148 As\n0.338704 0.689005 0.698852 As\n0.661296 0.310995 0.301148 As\n0.161296 0.689005 0.198852 As\n0.894717 0.355514 0.981778 O\n0.652499 0.107407 0.895363 O\n0.287455 0.384987 0.887761 O\n0.506337 0.833920 0.745940 O\n0.787455 0.615013 0.612239 O\n0.006337 0.166080 0.754060 O\n0.152499 0.892593 0.604637 O\n0.394717 0.644486 0.518222 O\n0.605283 0.355514 0.481778 O\n0.847501 0.107407 0.395363 O\n0.993663 0.833920 0.245940 O\n0.212545 0.384987 0.387761 O\n0.493663 0.166080 0.254060 O\n0.712545 0.615013 0.112239 O\n0.347501 0.892593 0.104637 O\n0.105283 0.644486 0.018222 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Gd",
"As",
"O"
],
"chemical_system": "As-Gd-O",
"density": 6.23421855645584,
"density_atomic": 0.07605789195207723,
"volume": 315.5491085017448,
"volume_molar": 7.917838117041749,
"formula_full": "Gd4 As4 O16",
"formula_reduced": "GdAsO4",
"formula_anonymous": "ABC4",
"energy": -220.37908876,
"energy_per_atom": -9.182462031666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.38708876,
"band_gap": 2.7853000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9997281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.545000Z",
"spacegroup": 14
},
{
"id": "mp-558208",
"created_at": "2022-09-04T14:45:14.729851Z",
"structure_string": "Rb4 In4 As8 O28\n1.0\n-7.998615 0.000000 0.000000\n2.403134 8.531750 0.000000\n-0.010519 -0.222670 -10.693444\nRb In As O\n4 4 8 28\ndirect\n0.309565 0.944326 0.187397 Rb\n0.690435 0.055674 0.812603 Rb\n0.660588 0.538864 0.682859 Rb\n0.339412 0.461136 0.317141 Rb\n0.735279 0.767560 0.102141 In\n0.262099 0.738883 0.595829 In\n0.737901 0.261117 0.404171 In\n0.264721 0.232440 0.897859 In\n0.051184 0.799078 0.867560 As\n0.655343 0.850012 0.426475 As\n0.370961 0.668828 0.900220 As\n0.068377 0.326573 0.640670 As\n0.948816 0.200922 0.132440 As\n0.629039 0.331172 0.099780 As\n0.344657 0.149988 0.573525 As\n0.931623 0.673427 0.359330 As\n0.159866 0.257269 0.083062 O\n0.138049 0.187733 0.543294 O\n0.043530 0.765259 0.709231 O\n0.689947 0.034798 0.485810 O\n0.956470 0.234741 0.290769 O\n0.128425 0.665765 0.414156 O\n0.578213 0.224570 0.233306 O\n0.492892 0.283411 0.488755 O\n0.602444 0.819267 0.271791 O\n0.043455 0.252403 0.788466 O\n0.507108 0.716589 0.511245 O\n0.167709 0.976340 0.924435 O\n0.956545 0.747597 0.211534 O\n0.397556 0.180733 0.728209 O\n0.768152 0.506817 0.372918 O\n0.391528 0.484762 0.884079 O\n0.851009 0.340717 0.061680 O\n0.871575 0.334235 0.585844 O\n0.508922 0.221237 0.981186 O\n0.421787 0.775430 0.766694 O\n0.148991 0.659283 0.938320 O\n0.608472 0.515238 0.115921 O\n0.310053 0.965202 0.514190 O\n0.231848 0.493183 0.627082 O\n0.840134 0.742731 0.916938 O\n0.491078 0.778763 0.018814 O\n0.861951 0.812267 0.456706 O\n0.832291 0.023660 0.075565 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"In",
"As",
"O"
],
"chemical_system": "As-In-O-Rb",
"density": 4.206276818832377,
"density_atomic": 0.060295119837792975,
"volume": 729.7439679756769,
"volume_molar": 9.987774758887408,
"formula_full": "Rb4 In4 As8 O28",
"formula_reduced": "RbInAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -275.18088495,
"energy_per_atom": -6.2541110215909095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.94488495,
"band_gap": 2.7853000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040528,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.324000Z",
"spacegroup": 2
},
{
"id": "mp-729046",
"created_at": "2022-09-04T14:40:40.609145Z",
"structure_string": "Mn7 P6 H4 O24\n1.0\n6.643336 0.000000 0.000000\n-1.600947 7.988117 0.000000\n-3.240216 -3.185905 8.871069\nMn P H O\n7 6 4 24\ndirect\n0.000000 0.000000 0.000000 Mn\n0.039777 0.717785 0.511767 Mn\n0.960223 0.282215 0.488233 Mn\n0.287288 0.814771 0.285185 Mn\n0.712712 0.185229 0.714815 Mn\n0.380601 0.454958 0.105480 Mn\n0.619399 0.545042 0.894520 Mn\n0.227271 0.144541 0.781925 P\n0.772729 0.855459 0.218075 P\n0.591653 0.771187 0.614682 P\n0.408347 0.228813 0.385318 P\n0.083175 0.582515 0.821824 P\n0.916825 0.417485 0.178176 P\n0.582379 0.503359 0.402269 H\n0.417621 0.496641 0.597731 H\n0.179959 0.876024 0.807658 H\n0.820041 0.123976 0.192342 H\n0.298056 0.543107 0.908857 O\n0.701944 0.456893 0.091143 O\n0.123833 0.535698 0.168286 O\n0.876167 0.464302 0.831714 O\n0.021037 0.169648 0.670573 O\n0.978963 0.830352 0.329427 O\n0.553823 0.754249 0.221562 O\n0.446177 0.245751 0.778438 O\n0.102486 0.782083 0.892570 O\n0.897514 0.217917 0.107430 O\n0.487741 0.382588 0.321348 O\n0.512259 0.617412 0.678652 O\n0.719635 0.703515 0.521249 O\n0.280365 0.296485 0.478751 O\n0.274542 0.061728 0.243735 O\n0.725458 0.938272 0.756265 O\n0.618665 0.199774 0.489623 O\n0.381335 0.800226 0.510377 O\n0.052562 0.544172 0.654628 O\n0.947438 0.455828 0.345372 O\n0.221232 0.186637 0.941700 O\n0.778768 0.813363 0.058300 O\n0.788361 0.061102 0.268373 O\n0.211639 0.938898 0.731627 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Mn-O-P",
"density": 3.3806577284600947,
"density_atomic": 0.08709179946710795,
"volume": 470.7676296834872,
"volume_molar": 6.914704710257352,
"formula_full": "Mn7 P6 H4 O24",
"formula_reduced": "Mn7P6(HO6)4",
"formula_anonymous": "A4B6C7D24",
"energy": -326.64062429,
"energy_per_atom": -7.966844494878049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.47662429,
"band_gap": 2.7854,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.0034876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.107000Z",
"spacegroup": 2
},
{
"id": "mp-1029677",
"created_at": "2022-09-04T14:47:41.849929Z",
"structure_string": "In4 C6 N12\n1.0\n9.864803 -3.097792 0.000000\n9.864803 3.097792 0.000000\n8.892020 0.000000 5.276612\nIn C N\n4 6 12\ndirect\n0.163356 0.163356 0.163356 In\n0.663356 0.663356 0.663356 In\n0.836644 0.836644 0.836644 In\n0.336644 0.336644 0.336644 In\n0.449024 0.750000 0.050976 C\n0.050976 0.449024 0.750000 C\n0.750000 0.050976 0.449024 C\n0.250000 0.949024 0.550976 C\n0.550976 0.250000 0.949024 C\n0.949024 0.550976 0.250000 C\n0.462958 0.853874 0.055107 N\n0.055107 0.462958 0.853874 N\n0.853874 0.055107 0.462958 N\n0.353874 0.962958 0.555107 N\n0.555107 0.353874 0.962958 N\n0.962958 0.555107 0.353874 N\n0.537042 0.146126 0.944893 N\n0.944893 0.537042 0.146126 N\n0.146126 0.944893 0.537042 N\n0.646126 0.037042 0.444893 N\n0.444893 0.646126 0.037042 N\n0.037042 0.444893 0.646126 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"In",
"C",
"N"
],
"chemical_system": "C-In-N",
"density": 3.6012992119116913,
"density_atomic": 0.06821766557600842,
"volume": 322.4971100115923,
"volume_molar": 8.82783177810461,
"formula_full": "In4 C6 N12",
"formula_reduced": "In2(CN2)3",
"formula_anonymous": "A2B3C6",
"energy": -169.28680330999998,
"energy_per_atom": -7.69485469590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.95480331,
"band_gap": 2.7856,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0037243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.788000Z",
"spacegroup": 167
},
{
"id": "mp-10447",
"created_at": "2022-09-04T14:40:13.314202Z",
"structure_string": "Rb8 Te4 Mo8 P8 O56\n1.0\n9.244815 0.000000 0.000000\n0.000000 11.524274 0.000000\n0.000000 0.000000 12.683044\nRb Te Mo P O\n8 4 8 8 56\ndirect\n0.031347 0.217484 0.683175 Rb\n0.468653 0.782516 0.183175 Rb\n0.468653 0.717484 0.816825 Rb\n0.968653 0.717484 0.683175 Rb\n0.968653 0.782516 0.316825 Rb\n0.531347 0.217484 0.816825 Rb\n0.531347 0.282516 0.183175 Rb\n0.031347 0.282516 0.316825 Rb\n0.127973 0.250000 0.000000 Te\n0.372027 0.750000 0.500000 Te\n0.872027 0.750000 0.000000 Te\n0.627973 0.250000 0.500000 Te\n0.252081 0.981561 0.879026 Mo\n0.752081 0.518439 0.379026 Mo\n0.752081 0.981561 0.620974 Mo\n0.747919 0.018439 0.120974 Mo\n0.252081 0.518439 0.120974 Mo\n0.247919 0.018439 0.379026 Mo\n0.747919 0.481561 0.879026 Mo\n0.247919 0.481561 0.620974 Mo\n0.634952 0.997639 0.367691 P\n0.634952 0.502361 0.632309 P\n0.865048 0.497639 0.132309 P\n0.865048 0.002361 0.867691 P\n0.365048 0.002361 0.632309 P\n0.365048 0.497639 0.367691 P\n0.134952 0.502361 0.867691 P\n0.134952 0.997639 0.132309 P\n0.642537 0.132366 0.368217 O\n0.642537 0.367634 0.631783 O\n0.857463 0.632366 0.131783 O\n0.857463 0.867634 0.868217 O\n0.357463 0.867634 0.631783 O\n0.357463 0.632366 0.368217 O\n0.142537 0.367634 0.868217 O\n0.142537 0.132366 0.131783 O\n0.520852 0.451533 0.362362 O\n0.520852 0.048467 0.637638 O\n0.979148 0.951533 0.137638 O\n0.979148 0.548467 0.862362 O\n0.479148 0.548467 0.637638 O\n0.479148 0.951533 0.362362 O\n0.020852 0.048467 0.862362 O\n0.020852 0.451533 0.137638 O\n0.709060 0.553319 0.532584 O\n0.709060 0.946681 0.467416 O\n0.790940 0.053319 0.967416 O\n0.790940 0.446681 0.032584 O\n0.312247 0.346600 0.661749 O\n0.290940 0.446681 0.467416 O\n0.209060 0.946681 0.032584 O\n0.209060 0.553319 0.967416 O\n0.687753 0.653400 0.338251 O\n0.687753 0.846600 0.661749 O\n0.812247 0.153400 0.161749 O\n0.812247 0.346600 0.838251 O\n0.263831 0.342901 0.072543 O\n0.263831 0.157099 0.927457 O\n0.236169 0.842901 0.427457 O\n0.236169 0.657099 0.572543 O\n0.736169 0.657099 0.927457 O\n0.736169 0.842901 0.072543 O\n0.763831 0.157099 0.572543 O\n0.763831 0.342901 0.427457 O\n0.275867 0.451910 0.271272 O\n0.275867 0.048090 0.728728 O\n0.224133 0.951910 0.228728 O\n0.224133 0.548090 0.771272 O\n0.724133 0.548090 0.728728 O\n0.724133 0.951910 0.271272 O\n0.775867 0.048090 0.771272 O\n0.775867 0.451910 0.228728 O\n0.436870 0.542803 0.110606 O\n0.436870 0.957197 0.889394 O\n0.063130 0.042803 0.389394 O\n0.063130 0.457197 0.610606 O\n0.563130 0.457197 0.889394 O\n0.563130 0.042803 0.110606 O\n0.936870 0.957197 0.610606 O\n0.936870 0.542803 0.389394 O\n0.187753 0.653400 0.161749 O\n0.187753 0.846600 0.838251 O\n0.312247 0.153400 0.338251 O\n0.290940 0.053319 0.532584 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Rb",
"Te",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Rb-Te",
"density": 3.8162251501701348,
"density_atomic": 0.06216472068720138,
"volume": 1351.248731940239,
"volume_molar": 9.687392935137652,
"formula_full": "Rb8 Te4 Mo8 P8 O56",
"formula_reduced": "Rb2TeMo2(PO7)2",
"formula_anonymous": "AB2C2D2E14",
"energy": -617.75194616,
"energy_per_atom": -7.354189835238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.66394616,
"band_gap": 2.7858,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0072244,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.898000Z",
"spacegroup": 60
},
{
"id": "mp-1223288",
"created_at": "2022-09-04T14:47:27.245657Z",
"structure_string": "La8 Ga6 Fe2 O24\n1.0\n-5.606895 0.000409 -0.000119\n0.000027 -3.235660 -8.984926\n0.000708 -9.709679 0.000987\nLa Ga Fe O\n8 6 2 24\ndirect\n0.499514 0.125078 0.124921 La\n0.999525 0.625066 0.124928 La\n0.000485 0.374928 0.875082 La\n0.500484 0.874906 0.875081 La\n0.500338 0.624493 0.625222 La\n0.000335 0.124491 0.625228 La\n0.999664 0.875518 0.374770 La\n0.499678 0.375518 0.374769 La\n0.500000 0.500000 0.000000 Ga\n0.999997 0.000000 0.000000 Ga\n0.500462 0.750270 0.249058 Ga\n0.000462 0.250270 0.249058 Ga\n0.999536 0.749731 0.750941 Ga\n0.499536 0.249730 0.750942 Ga\n0.500000 0.000003 0.499998 Fe\n0.000004 0.500000 0.500001 Fe\n0.429673 0.624934 0.124734 O\n0.929667 0.124938 0.124735 O\n0.070334 0.875063 0.875265 O\n0.570334 0.375065 0.875267 O\n0.930084 0.625646 0.626169 O\n0.430081 0.125645 0.626168 O\n0.569911 0.874352 0.373834 O\n0.069921 0.374352 0.373833 O\n0.786994 0.125769 0.408777 O\n0.287002 0.625763 0.408778 O\n0.712995 0.374238 0.591218 O\n0.213000 0.874235 0.591218 O\n0.784518 0.624867 0.910489 O\n0.284515 0.124869 0.910492 O\n0.715478 0.875132 0.089512 O\n0.215486 0.375133 0.089515 O\n0.783180 0.625481 0.339138 O\n0.283174 0.125483 0.339140 O\n0.716819 0.874515 0.660857 O\n0.216815 0.374517 0.660864 O\n0.284977 0.624846 0.840041 O\n0.784976 0.124847 0.840040 O\n0.215018 0.875151 0.159963 O\n0.715029 0.375156 0.159956 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"La",
"Ga",
"Fe",
"O"
],
"chemical_system": "Fe-Ga-La-O",
"density": 6.874982880809177,
"density_atomic": 0.0817715623956668,
"volume": 489.1676131422391,
"volume_molar": 7.364590553939474,
"formula_full": "La8 Ga6 Fe2 O24",
"formula_reduced": "La4Ga3FeO12",
"formula_anonymous": "AB3C4D12",
"energy": -314.49003025,
"energy_per_atom": -7.862250756250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.49003025,
"band_gap": 2.785800000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.982000Z",
"spacegroup": 2
},
{
"id": "mp-770932",
"created_at": "2022-09-04T14:46:25.934109Z",
"structure_string": "Li2 Sb2 O6\n1.0\n4.581119 2.683686 0.000000\n-4.581119 2.683686 0.000000\n0.000000 2.114932 4.943817\nLi Sb O\n2 2 6\ndirect\n0.846898 0.846898 0.351606 Li\n0.153102 0.153102 0.648394 Li\n0.668991 0.331009 0.000000 Sb\n0.331009 0.668991 0.000000 Sb\n0.717753 0.717753 0.765929 O\n0.282247 0.282247 0.234071 O\n0.444303 0.088258 0.783695 O\n0.911742 0.555697 0.216305 O\n0.555697 0.911742 0.216305 O\n0.088258 0.444303 0.783695 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Sb",
"O"
],
"chemical_system": "Li-O-Sb",
"density": 4.827452623542671,
"density_atomic": 0.08226296220144681,
"volume": 121.56138962649857,
"volume_molar": 7.320597993119781,
"formula_full": "Li2 Sb2 O6",
"formula_reduced": "LiSbO3",
"formula_anonymous": "ABC3",
"energy": -62.9452644,
"energy_per_atom": -6.29452644,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.8232644,
"band_gap": 2.7859,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.696000Z",
"spacegroup": 12
},
{
"id": "mp-1016214",
"created_at": "2022-09-04T14:41:35.982378Z",
"structure_string": "Bi4 H36 C6 I18 N18\n1.0\n5.403404 -7.366340 0.000000\n5.403404 7.366340 0.000000\n0.000000 0.000000 21.718106\nBi H C I N\n4 36 6 18 18\ndirect\n0.726568 0.273432 0.349622 Bi\n0.273432 0.726568 0.650378 Bi\n0.726568 0.273432 0.150378 Bi\n0.273432 0.726568 0.849622 Bi\n0.314131 0.848065 0.250000 H\n0.848065 0.314131 0.750000 H\n0.685869 0.151935 0.750000 H\n0.151935 0.685869 0.250000 H\n0.547277 0.830366 0.410310 H\n0.830366 0.547277 0.589690 H\n0.547277 0.830366 0.089690 H\n0.830366 0.547277 0.910310 H\n0.452723 0.169634 0.589690 H\n0.169634 0.452723 0.410310 H\n0.452723 0.169634 0.910310 H\n0.169634 0.452723 0.089690 H\n0.558101 0.661089 0.378170 H\n0.661089 0.558101 0.621830 H\n0.558101 0.661089 0.121830 H\n0.661089 0.558101 0.878170 H\n0.441899 0.338911 0.621830 H\n0.338911 0.441899 0.378170 H\n0.441899 0.338911 0.878170 H\n0.338911 0.441899 0.121830 H\n0.152678 0.686168 0.450288 H\n0.686168 0.152678 0.549712 H\n0.152678 0.686168 0.049712 H\n0.686168 0.152678 0.950288 H\n0.847322 0.313832 0.549712 H\n0.313832 0.847322 0.450288 H\n0.847322 0.313832 0.950288 H\n0.313832 0.847322 0.049712 H\n0.905481 0.715756 0.250000 H\n0.715756 0.905481 0.750000 H\n0.094519 0.284244 0.750000 H\n0.284244 0.094519 0.250000 H\n0.882209 0.897122 0.250000 H\n0.897122 0.882209 0.750000 H\n0.117791 0.102878 0.750000 H\n0.102878 0.117791 0.250000 H\n0.344939 0.655061 0.410629 C\n0.655061 0.344939 0.589371 C\n0.344939 0.655061 0.089371 C\n0.655061 0.344939 0.910629 C\n0.106933 0.893067 0.250000 C\n0.893067 0.106933 0.750000 C\n0.007640 0.381378 0.250000 I\n0.381378 0.007640 0.750000 I\n0.992360 0.618622 0.750000 I\n0.618622 0.992360 0.250000 I\n0.555451 0.444549 0.250000 I\n0.444549 0.555451 0.750000 I\n0.432174 0.160684 0.420528 I\n0.160684 0.432174 0.579472 I\n0.432174 0.160684 0.079472 I\n0.160684 0.432174 0.920528 I\n0.567826 0.839316 0.579472 I\n0.839316 0.567826 0.420528 I\n0.567826 0.839316 0.920528 I\n0.839316 0.567826 0.079472 I\n0.897951 0.102049 0.421499 I\n0.102049 0.897951 0.578501 I\n0.897951 0.102049 0.078501 I\n0.102049 0.897951 0.921499 I\n0.197717 0.802283 0.250000 N\n0.802283 0.197717 0.750000 N\n0.491443 0.723338 0.394765 N\n0.723338 0.491443 0.605235 N\n0.491443 0.723338 0.105235 N\n0.723338 0.491443 0.894765 N\n0.508557 0.276662 0.605235 N\n0.276662 0.508557 0.394765 N\n0.508557 0.276662 0.894765 N\n0.276662 0.508557 0.105235 N\n0.265961 0.734039 0.440519 N\n0.734039 0.265961 0.559481 N\n0.265961 0.734039 0.059481 N\n0.734039 0.265961 0.940519 N\n0.954436 0.831189 0.250000 N\n0.831189 0.954436 0.750000 N\n0.045564 0.168811 0.750000 N\n0.168811 0.045564 0.250000 N\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Bi",
"H",
"C",
"I",
"N"
],
"chemical_system": "Bi-C-H-I-N",
"density": 3.3430366675847663,
"density_atomic": 0.04742886240264743,
"volume": 1728.9050558257295,
"volume_molar": 12.697206837631953,
"formula_full": "Bi4 H36 C6 I18 N18",
"formula_reduced": "Bi2H18C3(IN)9",
"formula_anonymous": "A2B3C9D9E18",
"energy": -414.08353259,
"energy_per_atom": -5.049799177926829,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -400.76353259,
"band_gap": 2.786,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0201474,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.349000Z",
"spacegroup": 63
},
{
"id": "mp-1173104",
"created_at": "2022-09-04T14:46:59.235923Z",
"structure_string": "Tb2 Pa2 O8\n1.0\n-2.702678 2.702678 5.389783\n2.702678 -2.702678 5.389783\n2.702678 2.702678 -5.389783\nTb Pa O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750000 0.250000 0.500000 Tb\n0.500000 0.500000 0.000000 Pa\n0.250000 0.750000 0.500000 Pa\n0.375000 0.386576 0.511576 O\n0.875000 0.863424 0.488424 O\n0.136576 0.125000 0.511576 O\n0.613424 0.125000 0.988424 O\n0.875000 0.386576 0.011576 O\n0.613424 0.625000 0.488424 O\n0.375000 0.863424 0.988424 O\n0.136576 0.625000 0.011576 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tb",
"Pa",
"O"
],
"chemical_system": "O-Pa-Tb",
"density": 9.57360878728946,
"density_atomic": 0.07620112121377248,
"volume": 157.47799781496045,
"volume_molar": 7.902955578705536,
"formula_full": "Tb2 Pa2 O8",
"formula_reduced": "TbPaO4",
"formula_anonymous": "ABC4",
"energy": -118.10756011,
"energy_per_atom": -9.842296675833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.61156011,
"band_gap": 2.7860000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.620000Z",
"spacegroup": 141
},
{
"id": "mp-1222010",
"created_at": "2022-09-04T14:41:26.594058Z",
"structure_string": "Mg1 Ti1 Bi2 O6\n1.0\n4.987805 -2.815201 0.000000\n4.987805 2.815201 0.000000\n3.398859 0.000000 4.609915\nMg Ti Bi O\n1 1 2 6\ndirect\n0.786195 0.786195 0.786195 Mg\n0.284994 0.284994 0.284994 Ti\n0.503330 0.503330 0.503330 Bi\n0.010506 0.010506 0.010506 Bi\n0.121426 0.987285 0.559071 O\n0.559071 0.121426 0.987285 O\n0.987285 0.559071 0.121426 O\n0.082239 0.454813 0.623342 O\n0.623342 0.082239 0.454813 O\n0.454813 0.623342 0.082239 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Ti",
"density": 7.5179713702182855,
"density_atomic": 0.07724283628379273,
"volume": 129.46184372696607,
"volume_molar": 7.796374459729126,
"formula_full": "Mg1 Ti1 Bi2 O6",
"formula_reduced": "MgTi(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -71.93755273,
"energy_per_atom": -7.193755272999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.81555273,
"band_gap": 2.7861,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.9e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.167000Z",
"spacegroup": 146
},
{
"id": "mp-767134",
"created_at": "2022-09-04T14:47:18.013775Z",
"structure_string": "Sn8 P8 O28\n1.0\n9.543892 0.000000 0.000000\n0.000000 7.654194 0.000000\n0.000000 3.940445 8.922113\nSn P O\n8 8 28\ndirect\n0.948801 0.763768 0.111324 Sn\n0.551557 0.754527 0.126904 Sn\n0.051557 0.245473 0.373096 Sn\n0.448801 0.236232 0.388676 Sn\n0.551199 0.763768 0.611324 Sn\n0.948443 0.754527 0.626904 Sn\n0.448443 0.245473 0.873096 Sn\n0.051199 0.236232 0.888676 Sn\n0.259870 0.503558 0.059670 P\n0.759870 0.496442 0.440330 P\n0.752091 0.103763 0.198191 P\n0.252091 0.896237 0.301809 P\n0.747909 0.103763 0.698191 P\n0.247909 0.896237 0.801809 P\n0.240130 0.503558 0.559670 P\n0.740130 0.496442 0.940330 P\n0.746549 0.587991 0.052946 O\n0.122710 0.471653 0.152138 O\n0.394541 0.452930 0.157918 O\n0.894541 0.547070 0.342082 O\n0.622710 0.528347 0.347862 O\n0.723314 0.268047 0.028820 O\n0.246549 0.412009 0.447054 O\n0.255840 0.081946 0.331390 O\n0.776686 0.268047 0.528820 O\n0.894503 0.146096 0.246548 O\n0.127309 0.898945 0.204322 O\n0.627309 0.101055 0.295678 O\n0.394503 0.853904 0.253452 O\n0.755840 0.918054 0.168610 O\n0.244160 0.081946 0.831390 O\n0.605497 0.146096 0.746548 O\n0.372691 0.898945 0.704322 O\n0.872691 0.101055 0.795678 O\n0.105497 0.853904 0.753452 O\n0.223314 0.731953 0.471180 O\n0.744160 0.918054 0.668610 O\n0.753451 0.587991 0.552946 O\n0.276686 0.731953 0.971180 O\n0.377290 0.471653 0.652138 O\n0.105459 0.452930 0.657918 O\n0.605459 0.547070 0.842082 O\n0.877290 0.528347 0.847862 O\n0.253451 0.412009 0.947054 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn",
"density": 4.192199640754434,
"density_atomic": 0.06750873583787462,
"volume": 651.767500219054,
"volume_molar": 8.920535520710168,
"formula_full": "Sn8 P8 O28",
"formula_reduced": "Sn2P2O7",
"formula_anonymous": "A2B2C7",
"energy": -316.69437348,
"energy_per_atom": -7.197599397272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.45837348,
"band_gap": 2.7861,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.983000Z",
"spacegroup": 14
}
]
}