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=-energy_uncorrected&page=10416",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10414",
"results": [
{
"id": "mp-684002",
"created_at": "2022-09-04T14:39:41.100370Z",
"structure_string": "La12 Yb12 S36\n1.0\n4.078317 0.000000 0.000000\n0.000000 16.685207 0.000000\n0.000000 0.000000 21.225401\nLa Yb S\n12 12 36\ndirect\n0.250000 0.160277 0.752942 La\n0.250000 0.697654 0.425344 La\n0.750000 0.672252 0.092094 La\n0.750000 0.802346 0.925344 La\n0.750000 0.172252 0.407906 La\n0.750000 0.339723 0.252942 La\n0.250000 0.197654 0.074656 La\n0.250000 0.660277 0.747058 La\n0.250000 0.327748 0.907906 La\n0.750000 0.839723 0.247058 La\n0.750000 0.302346 0.574656 La\n0.250000 0.827748 0.592094 La\n0.250000 0.596448 0.253910 Yb\n0.750000 0.903552 0.753910 Yb\n0.250000 0.568042 0.917462 Yb\n0.250000 0.068042 0.582538 Yb\n0.750000 0.931958 0.417462 Yb\n0.750000 0.053041 0.928346 Yb\n0.750000 0.403552 0.746090 Yb\n0.250000 0.446959 0.428346 Yb\n0.750000 0.431958 0.082538 Yb\n0.750000 0.553041 0.571654 Yb\n0.250000 0.096448 0.246090 Yb\n0.250000 0.946959 0.071654 Yb\n0.250000 0.930485 0.937596 S\n0.250000 0.322935 0.675129 S\n0.250000 0.233318 0.319369 S\n0.750000 0.449247 0.936795 S\n0.750000 0.949247 0.563205 S\n0.250000 0.050753 0.436795 S\n0.250000 0.443302 0.300685 S\n0.750000 0.339906 0.438212 S\n0.750000 0.177065 0.175129 S\n0.250000 0.468699 0.816502 S\n0.750000 0.069515 0.062404 S\n0.750000 0.531301 0.183498 S\n0.250000 0.943302 0.199315 S\n0.250000 0.704489 0.992323 S\n0.250000 0.822935 0.824871 S\n0.250000 0.660094 0.561788 S\n0.750000 0.839906 0.061788 S\n0.750000 0.795511 0.492323 S\n0.750000 0.266682 0.819369 S\n0.250000 0.204489 0.507677 S\n0.250000 0.733318 0.180631 S\n0.750000 0.651000 0.850047 S\n0.750000 0.766682 0.680631 S\n0.250000 0.430485 0.562404 S\n0.750000 0.556698 0.699315 S\n0.750000 0.056698 0.800685 S\n0.250000 0.349000 0.149953 S\n0.750000 0.151000 0.649953 S\n0.250000 0.550753 0.063205 S\n0.750000 0.569515 0.437596 S\n0.750000 0.031301 0.316502 S\n0.750000 0.295511 0.007677 S\n0.750000 0.677065 0.324871 S\n0.250000 0.849000 0.350047 S\n0.250000 0.968699 0.683498 S\n0.250000 0.160094 0.938212 S\n",
"nsites": 60,
"nelements": 3,
"elements": [
"La",
"Yb",
"S"
],
"chemical_system": "La-S-Yb",
"density": 5.6308184021721885,
"density_atomic": 0.04154155678754135,
"volume": 1444.3368193171443,
"volume_molar": 14.49666605129755,
"formula_full": "La12 Yb12 S36",
"formula_reduced": "LaYbS3",
"formula_anonymous": "ABC3",
"energy": -351.9614261,
"energy_per_atom": -5.866023768333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.8534261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.677801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.251000Z",
"spacegroup": 62
},
{
"id": "mp-757226",
"created_at": "2022-09-04T14:45:28.682022Z",
"structure_string": "Li8 V4 P8 O28\n1.0\n13.714763 0.000000 0.000000\n0.000000 5.160579 0.000000\n0.000000 4.927067 7.971735\nLi V P O\n8 4 8 28\ndirect\n0.603446 0.044210 0.638157 Li\n0.195901 0.568192 0.666805 Li\n0.695901 0.431808 0.833195 Li\n0.103446 0.955790 0.861843 Li\n0.896554 0.044210 0.138157 Li\n0.304099 0.568192 0.166805 Li\n0.804099 0.431808 0.333195 Li\n0.396554 0.955790 0.361843 Li\n0.840035 0.026639 0.765878 V\n0.340035 0.973361 0.734122 V\n0.659965 0.026639 0.265878 V\n0.159965 0.973361 0.234122 V\n0.822521 0.739945 0.531329 P\n0.473625 0.476849 0.725302 P\n0.973625 0.523151 0.774698 P\n0.322521 0.260055 0.968671 P\n0.677479 0.739945 0.031329 P\n0.026375 0.476849 0.225302 P\n0.526375 0.523151 0.274698 P\n0.177479 0.260055 0.468671 P\n0.937312 0.700038 0.575703 O\n0.788821 0.443436 0.544874 O\n0.771399 0.793864 0.659715 O\n0.189558 0.982559 0.648069 O\n0.397105 0.728396 0.623218 O\n0.472106 0.225838 0.682792 O\n0.573088 0.604420 0.723808 O\n0.073088 0.395580 0.776192 O\n0.972106 0.774162 0.817208 O\n0.897105 0.271604 0.876782 O\n0.271399 0.206136 0.840285 O\n0.689558 0.017441 0.851931 O\n0.288821 0.556564 0.955126 O\n0.437312 0.299962 0.924297 O\n0.562688 0.700038 0.075703 O\n0.711179 0.443436 0.044874 O\n0.310442 0.982559 0.148069 O\n0.728601 0.793864 0.159715 O\n0.102895 0.728396 0.123218 O\n0.027894 0.225838 0.182792 O\n0.926912 0.604420 0.223808 O\n0.426912 0.395580 0.276192 O\n0.527894 0.774162 0.317208 O\n0.602895 0.271604 0.376782 O\n0.810442 0.017441 0.351931 O\n0.228601 0.206136 0.340285 O\n0.211179 0.556564 0.455126 O\n0.062688 0.299962 0.424297 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.810887603885845,
"density_atomic": 0.08507493897220572,
"volume": 564.2084564489875,
"volume_molar": 7.07863071399611,
"formula_full": "Li8 V4 P8 O28",
"formula_reduced": "Li2VP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -359.91202568,
"energy_per_atom": -7.498167201666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.87602568,
"band_gap": 2.5694000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9996507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.781000Z",
"spacegroup": 14
},
{
"id": "mp-1196603",
"created_at": "2022-09-04T14:46:25.305014Z",
"structure_string": "Gd8 Nb12 Ge16\n1.0\n7.042253 0.000000 0.000000\n0.000000 7.214308 0.000000\n0.000000 0.000000 13.621062\nGd Nb Ge\n8 12 16\ndirect\n0.498005 0.327232 0.094987 Gd\n0.998005 0.172768 0.405013 Gd\n0.501995 0.672768 0.594987 Gd\n0.001995 0.827232 0.905013 Gd\n0.501995 0.672768 0.905013 Gd\n0.001995 0.827232 0.594987 Gd\n0.498005 0.327232 0.405013 Gd\n0.998005 0.172768 0.094987 Gd\n0.664256 0.012723 0.750000 Nb\n0.164256 0.487277 0.750000 Nb\n0.335744 0.987277 0.250000 Nb\n0.835744 0.512723 0.250000 Nb\n0.839463 0.328278 0.626813 Nb\n0.339463 0.171722 0.873187 Nb\n0.160537 0.671722 0.126813 Nb\n0.660537 0.828278 0.373187 Nb\n0.160537 0.671722 0.373187 Nb\n0.660537 0.828278 0.126813 Nb\n0.839463 0.328278 0.873187 Nb\n0.339463 0.171722 0.626813 Nb\n0.804682 0.634406 0.750000 Ge\n0.304682 0.865594 0.750000 Ge\n0.195318 0.365594 0.250000 Ge\n0.695318 0.134406 0.250000 Ge\n0.539136 0.376245 0.750000 Ge\n0.039136 0.123755 0.750000 Ge\n0.460864 0.623755 0.250000 Ge\n0.960864 0.876245 0.250000 Ge\n0.671738 0.039658 0.542272 Ge\n0.171738 0.460342 0.957728 Ge\n0.328262 0.960342 0.042272 Ge\n0.828262 0.539658 0.457728 Ge\n0.328262 0.960342 0.457728 Ge\n0.828262 0.539658 0.042272 Ge\n0.671738 0.039658 0.957728 Ge\n0.171738 0.460342 0.542272 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Gd",
"Nb",
"Ge"
],
"chemical_system": "Gd-Ge-Nb",
"density": 8.482728410026604,
"density_atomic": 0.05202178236353976,
"volume": 692.0178118547344,
"volume_molar": 11.576190753934464,
"formula_full": "Gd8 Nb12 Ge16",
"formula_reduced": "Gd2Nb3Ge4",
"formula_anonymous": "A2B3C4",
"energy": -333.88236663,
"energy_per_atom": -9.274510184166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.88236663,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.5840092,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.967000Z",
"spacegroup": 62
},
{
"id": "mp-560180",
"created_at": "2022-09-04T14:40:26.282686Z",
"structure_string": "As4 S16 N20 F24\n1.0\n6.755444 0.000000 0.000000\n0.000000 12.227207 0.000000\n0.000000 1.260869 12.883154\nAs S N F\n4 16 20 24\ndirect\n0.155291 0.000000 0.250000 As\n0.927857 0.500000 0.250000 As\n0.072143 0.500000 0.750000 As\n0.844709 0.000000 0.750000 As\n0.193457 0.804915 0.548076 S\n0.642451 0.361562 0.565166 S\n0.586852 0.271544 0.916723 S\n0.357549 0.638438 0.434834 S\n0.806543 0.195085 0.451924 S\n0.806543 0.804915 0.048076 S\n0.328576 0.784203 0.869354 S\n0.193457 0.195085 0.951924 S\n0.328576 0.215797 0.630646 S\n0.413148 0.728456 0.083277 S\n0.586852 0.728456 0.583277 S\n0.357549 0.361562 0.065166 S\n0.413148 0.271544 0.416723 S\n0.671424 0.784203 0.369354 S\n0.671424 0.215797 0.130646 S\n0.642451 0.638438 0.934834 S\n0.397197 0.184321 0.896288 N\n0.823504 0.729313 0.957905 N\n0.708379 0.196125 0.014389 N\n0.823504 0.270687 0.542095 N\n0.176496 0.729313 0.457905 N\n0.708379 0.803875 0.485611 N\n0.489264 0.714017 0.341374 N\n0.510736 0.285983 0.658626 N\n0.503062 0.620346 0.037393 N\n0.176496 0.270687 0.042095 N\n0.291621 0.196125 0.514389 N\n0.602803 0.184321 0.396288 N\n0.496938 0.620346 0.537393 N\n0.496938 0.379654 0.962607 N\n0.489264 0.285983 0.158626 N\n0.397197 0.815679 0.603712 N\n0.291621 0.803875 0.985611 N\n0.503062 0.379654 0.462607 N\n0.510736 0.714017 0.841374 N\n0.602803 0.815679 0.103712 N\n0.968747 0.970300 0.345912 F\n0.659050 0.969063 0.845961 F\n0.659050 0.030937 0.654039 F\n0.929102 0.645614 0.218630 F\n0.928001 0.519353 0.384170 F\n0.070898 0.645614 0.718630 F\n0.154599 0.860859 0.222171 F\n0.968747 0.029700 0.154088 F\n0.340950 0.969063 0.345961 F\n0.031253 0.970300 0.845912 F\n0.809381 0.500000 0.750000 F\n0.154599 0.139141 0.277829 F\n0.071999 0.519353 0.884170 F\n0.190619 0.500000 0.250000 F\n0.845401 0.139141 0.777829 F\n0.071999 0.480647 0.615830 F\n0.666388 0.500000 0.250000 F\n0.333612 0.500000 0.750000 F\n0.845401 0.860859 0.722171 F\n0.929102 0.354386 0.281370 F\n0.031253 0.029700 0.654088 F\n0.070898 0.354386 0.781370 F\n0.340950 0.030937 0.154039 F\n0.928001 0.480647 0.115830 F\n",
"nsites": 64,
"nelements": 4,
"elements": [
"As",
"S",
"N",
"F"
],
"chemical_system": "As-F-N-S",
"density": 2.4168364757059826,
"density_atomic": 0.0601418264314182,
"volume": 1064.151253753183,
"volume_molar": 10.01323225005023,
"formula_full": "As4 S16 N20 F24",
"formula_reduced": "AsS4N5F6",
"formula_anonymous": "AB4C5D6",
"energy": -352.2038399,
"energy_per_atom": -5.5031849984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.8958399,
"band_gap": 2.4391,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.457000Z",
"spacegroup": 13
},
{
"id": "mp-542104",
"created_at": "2022-09-04T14:41:15.262513Z",
"structure_string": "Sr4 V12 O28\n1.0\n5.375946 0.000000 0.000000\n0.000000 10.581237 0.000000\n0.000000 0.000000 11.388757\nSr V O\n4 12 28\ndirect\n0.756168 0.750000 0.572855 Sr\n0.256168 0.250000 0.927145 Sr\n0.243832 0.250000 0.427145 Sr\n0.743832 0.750000 0.072855 Sr\n0.754881 0.979743 0.808503 V\n0.254881 0.020257 0.691497 V\n0.245119 0.479743 0.191497 V\n0.745119 0.520257 0.308503 V\n0.245119 0.020257 0.191497 V\n0.745119 0.979743 0.308503 V\n0.754881 0.520257 0.808503 V\n0.254881 0.479743 0.691497 V\n0.254917 0.750000 0.788300 V\n0.754917 0.250000 0.711700 V\n0.745083 0.250000 0.211700 V\n0.245083 0.750000 0.288300 V\n0.491486 0.880685 0.725804 O\n0.991486 0.119315 0.774196 O\n0.508514 0.380685 0.274196 O\n0.008514 0.619315 0.225804 O\n0.508514 0.119315 0.274196 O\n0.008514 0.880685 0.225804 O\n0.491486 0.619315 0.725804 O\n0.991486 0.380685 0.774196 O\n0.018292 0.880727 0.725712 O\n0.518292 0.119273 0.774288 O\n0.981708 0.380727 0.274288 O\n0.481708 0.619273 0.225712 O\n0.981708 0.119273 0.274288 O\n0.481708 0.880727 0.225712 O\n0.018292 0.619273 0.725712 O\n0.518292 0.380727 0.774288 O\n0.754220 0.939279 0.949163 O\n0.254220 0.060721 0.550837 O\n0.245780 0.439279 0.050837 O\n0.745780 0.560721 0.449163 O\n0.245780 0.060721 0.050837 O\n0.745780 0.939279 0.449163 O\n0.754220 0.560721 0.949163 O\n0.254220 0.439279 0.550837 O\n0.255632 0.750000 0.933986 O\n0.755632 0.250000 0.566014 O\n0.744368 0.250000 0.066014 O\n0.244368 0.750000 0.433986 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Sr",
"V",
"O"
],
"chemical_system": "O-Sr-V",
"density": 3.6134910624832943,
"density_atomic": 0.06791801903152427,
"volume": 647.8398608707554,
"volume_molar": 8.86677916386933,
"formula_full": "Sr4 V12 O28",
"formula_reduced": "SrV3O7",
"formula_anonymous": "AB3C7",
"energy": -373.53872809,
"energy_per_atom": -8.489516547500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.90272809,
"band_gap": 2.401,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9987074,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.885000Z",
"spacegroup": 62
},
{
"id": "mp-759040",
"created_at": "2022-09-04T14:45:41.672119Z",
"structure_string": "Li2 Mn4 P10 O30\n1.0\n13.185954 0.000000 0.000000\n0.000000 5.174124 0.000000\n0.000000 2.035302 8.502647\nLi Mn P O\n2 4 10 30\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.902634 0.869248 0.154915 Mn\n0.597366 0.869248 0.154915 Mn\n0.402634 0.130752 0.845085 Mn\n0.097366 0.130752 0.845085 Mn\n0.361466 0.971676 0.500406 P\n0.138534 0.971676 0.500406 P\n0.929620 0.656804 0.812621 P\n0.570380 0.656804 0.812621 P\n0.250000 0.559345 0.980654 P\n0.750000 0.440655 0.019346 P\n0.429620 0.343196 0.187379 P\n0.070380 0.343196 0.187379 P\n0.638534 0.028324 0.499594 P\n0.861466 0.028324 0.499594 P\n0.750000 0.953646 0.453589 O\n0.963748 0.833732 0.920086 O\n0.536252 0.833732 0.920086 O\n0.250000 0.833651 0.874672 O\n0.866082 0.825368 0.672769 O\n0.633918 0.825368 0.672769 O\n0.572544 0.919123 0.386839 O\n0.927456 0.919123 0.386839 O\n0.370939 0.693257 0.485574 O\n0.129061 0.693257 0.485574 O\n0.845042 0.452154 0.904131 O\n0.654958 0.452154 0.904131 O\n0.008539 0.489550 0.758308 O\n0.491461 0.489550 0.758308 O\n0.750000 0.680740 0.092045 O\n0.250000 0.319260 0.907955 O\n0.508539 0.510450 0.241692 O\n0.991461 0.510450 0.241692 O\n0.345042 0.547846 0.095869 O\n0.154958 0.547846 0.095869 O\n0.870939 0.306743 0.514426 O\n0.629061 0.306743 0.514426 O\n0.427456 0.080877 0.613161 O\n0.072544 0.080877 0.613161 O\n0.366082 0.174632 0.327231 O\n0.133918 0.174632 0.327231 O\n0.750000 0.166349 0.125328 O\n0.463748 0.166268 0.079914 O\n0.036252 0.166268 0.079914 O\n0.250000 0.046354 0.546411 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9293574302671317,
"density_atomic": 0.07929673278447569,
"volume": 580.0995625510267,
"volume_molar": 7.594437435862406,
"formula_full": "Li2 Mn4 P10 O30",
"formula_reduced": "LiMn2(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -361.18754957,
"energy_per_atom": -7.851903251521739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.90554957,
"band_gap": 4.1771,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9976604,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.477000Z",
"spacegroup": 11
},
{
"id": "mp-697855",
"created_at": "2022-09-04T14:39:37.246969Z",
"structure_string": "Li4 Cr6 P8 O28\n1.0\n5.440906 0.000000 0.000000\n-2.034692 6.141919 0.000000\n-1.825902 -1.314831 16.691096\nLi Cr P O\n4 6 8 28\ndirect\n0.907352 0.187686 0.994575 Li\n0.554684 0.696074 0.890092 Li\n0.445316 0.303926 0.109908 Li\n0.092648 0.812314 0.005425 Li\n0.860760 0.379728 0.818491 Cr\n0.758794 0.720518 0.582412 Cr\n0.585035 0.025228 0.333368 Cr\n0.241206 0.279482 0.417588 Cr\n0.414965 0.974772 0.666632 Cr\n0.139240 0.620272 0.181509 Cr\n0.013494 0.083769 0.201087 P\n0.696575 0.566823 0.321038 P\n0.303425 0.433177 0.678962 P\n0.849682 0.229560 0.547751 P\n0.374952 0.241612 0.927040 P\n0.150318 0.770440 0.452249 P\n0.986506 0.916231 0.798913 P\n0.625048 0.758388 0.072960 P\n0.481833 0.299317 0.703955 O\n0.301224 0.975064 0.411410 O\n0.858563 0.690200 0.405037 O\n0.671612 0.304168 0.925522 O\n0.073997 0.886411 0.717800 O\n0.719807 0.403239 0.552043 O\n0.141437 0.309800 0.594963 O\n0.863604 0.700342 0.837297 O\n0.893173 0.165629 0.463085 O\n0.280193 0.596761 0.447957 O\n0.800800 0.049918 0.801142 O\n0.270844 0.429258 0.908239 O\n0.698776 0.024936 0.588590 O\n0.719577 0.858868 0.995379 O\n0.280423 0.141132 0.004621 O\n0.535176 0.338035 0.344045 O\n0.199200 0.950082 0.198858 O\n0.926003 0.113589 0.282200 O\n0.518167 0.700683 0.296045 O\n0.464824 0.661965 0.655955 O\n0.743940 0.960934 0.141613 O\n0.729156 0.570742 0.091761 O\n0.121985 0.456165 0.737525 O\n0.328388 0.695832 0.074478 O\n0.878015 0.543835 0.262475 O\n0.106827 0.834371 0.536915 O\n0.136396 0.299658 0.162703 O\n0.256060 0.039066 0.858387 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.0827965634501293,
"density_atomic": 0.08247031799503779,
"volume": 557.7764354293845,
"volume_molar": 7.302191753840879,
"formula_full": "Li4 Cr6 P8 O28",
"formula_reduced": "Li2Cr3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -365.15578959,
"energy_per_atom": -7.938169338913043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.92578959,
"band_gap": 2.7561000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9995455,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.230000Z",
"spacegroup": 2
},
{
"id": "mp-1195678",
"created_at": "2022-09-04T14:46:07.985646Z",
"structure_string": "Ba6 C12 N12 O12\n1.0\n13.725175 -3.591293 0.000000\n13.725175 3.591293 0.000000\n12.785487 0.000000 6.148914\nBa C N O\n6 12 12 12\ndirect\n0.148812 0.148812 0.148812 Ba\n0.648812 0.648812 0.648812 Ba\n0.851188 0.851188 0.851188 Ba\n0.351188 0.351188 0.351188 Ba\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.496669 0.260891 0.626014 C\n0.626014 0.496669 0.260891 C\n0.260891 0.626014 0.496669 C\n0.126014 0.760891 0.996669 C\n0.996669 0.126014 0.760891 C\n0.760891 0.996669 0.126014 C\n0.503331 0.739109 0.373986 C\n0.373986 0.503331 0.739109 C\n0.739109 0.373986 0.503331 C\n0.873986 0.239109 0.003331 C\n0.003331 0.873986 0.239109 C\n0.239109 0.003331 0.873986 C\n0.288190 0.423964 0.669389 N\n0.669389 0.288190 0.423964 N\n0.423964 0.669389 0.288190 N\n0.169389 0.923964 0.788190 N\n0.788190 0.169389 0.923964 N\n0.923964 0.788190 0.169389 N\n0.711810 0.576036 0.330611 N\n0.330611 0.711810 0.576036 N\n0.576036 0.330611 0.711810 N\n0.830611 0.076036 0.211810 N\n0.211810 0.830611 0.076036 N\n0.076036 0.211810 0.830611 N\n0.067782 0.792067 0.529959 O\n0.529959 0.067782 0.792067 O\n0.792067 0.529959 0.067782 O\n0.029959 0.292067 0.567782 O\n0.567782 0.029959 0.292067 O\n0.292067 0.567782 0.029959 O\n0.932218 0.207933 0.470041 O\n0.470041 0.932218 0.207933 O\n0.207933 0.470041 0.932218 O\n0.970041 0.707933 0.432218 O\n0.432218 0.970041 0.707933 O\n0.707933 0.432218 0.970041 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ba",
"C",
"N",
"O"
],
"chemical_system": "Ba-C-N-O",
"density": 3.638342059807135,
"density_atomic": 0.06928706200349619,
"volume": 606.1737759623969,
"volume_molar": 8.691580485395855,
"formula_full": "Ba6 C12 N12 O12",
"formula_reduced": "BaC2(NO)2",
"formula_anonymous": "AB2C2D2",
"energy": -346.52241845000003,
"energy_per_atom": -8.250533772619049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.94641845,
"band_gap": 4.5717,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0111515,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.431000Z",
"spacegroup": 167
},
{
"id": "mp-1207487",
"created_at": "2022-09-04T14:40:56.680899Z",
"structure_string": "Zn6 B14 I2 O26\n1.0\n0.000000 6.116864 6.116864\n6.116864 0.000000 6.116864\n6.116864 6.116864 0.000000\nZn B I O\n6 14 2 26\ndirect\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.080084 0.080084 0.080084 B\n0.080084 0.080084 0.759747 B\n0.080084 0.759747 0.080084 B\n0.580084 0.580084 0.580084 B\n0.759747 0.080084 0.080084 B\n0.580084 0.580084 0.259747 B\n0.259747 0.580084 0.580084 B\n0.580084 0.259747 0.580084 B\n0.750000 0.250000 0.250000 B\n0.250000 0.750000 0.750000 B\n0.250000 0.750000 0.250000 B\n0.750000 0.250000 0.750000 B\n0.250000 0.250000 0.750000 B\n0.750000 0.750000 0.250000 B\n0.250000 0.250000 0.250000 I\n0.750000 0.750000 0.750000 I\n0.257017 0.103028 0.936078 O\n0.103028 0.257017 0.703877 O\n0.936078 0.703877 0.257017 O\n0.936078 0.257017 0.103028 O\n0.603028 0.757017 0.436078 O\n0.703877 0.936078 0.103028 O\n0.703877 0.103028 0.257017 O\n0.757017 0.603028 0.203877 O\n0.257017 0.936078 0.703877 O\n0.203877 0.436078 0.757017 O\n0.103028 0.703877 0.936078 O\n0.436078 0.203877 0.603028 O\n0.103028 0.936078 0.257017 O\n0.757017 0.436078 0.603028 O\n0.703877 0.257017 0.936078 O\n0.436078 0.757017 0.203877 O\n0.936078 0.103028 0.703877 O\n0.203877 0.603028 0.436078 O\n0.257017 0.703877 0.103028 O\n0.603028 0.203877 0.757017 O\n0.436078 0.603028 0.757017 O\n0.203877 0.757017 0.603028 O\n0.603028 0.436078 0.203877 O\n0.757017 0.203877 0.436078 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Zn",
"B",
"I",
"O"
],
"chemical_system": "B-I-O-Zn",
"density": 4.402594382374388,
"density_atomic": 0.10486360111239629,
"volume": 457.7374750706111,
"volume_molar": 5.742832304171272,
"formula_full": "Zn6 B14 I2 O26",
"formula_reduced": "Zn3B7IO13",
"formula_anonymous": "AB3C7D13",
"energy": -352.60473786,
"energy_per_atom": -7.34593203875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.98473786,
"band_gap": 4.2089,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.185000Z",
"spacegroup": 219
},
{
"id": "mp-1195328",
"created_at": "2022-09-04T14:39:13.775626Z",
"structure_string": "H20 S8 N4 O28\n1.0\n11.187514 0.000000 0.000000\n0.000000 7.456825 0.000000\n0.000000 2.492404 8.247003\nH S N O\n20 8 4 28\ndirect\n0.044155 0.895796 0.287207 H\n0.544155 0.104204 0.212793 H\n0.955845 0.104204 0.712793 H\n0.455845 0.895796 0.787207 H\n0.256938 0.419558 0.080440 H\n0.756938 0.580442 0.419560 H\n0.743062 0.580442 0.919560 H\n0.243062 0.419558 0.580440 H\n0.144617 0.418613 0.948637 H\n0.644617 0.581387 0.551363 H\n0.855383 0.581387 0.051363 H\n0.355383 0.418613 0.448637 H\n0.252776 0.258273 0.977820 H\n0.752776 0.741727 0.522180 H\n0.747224 0.741727 0.022180 H\n0.247224 0.258273 0.477820 H\n0.154322 0.247148 0.127009 H\n0.654322 0.752852 0.372991 H\n0.845678 0.752852 0.872991 H\n0.345678 0.247148 0.627009 H\n0.899473 0.086736 0.174882 S\n0.399473 0.913264 0.325118 S\n0.100527 0.913264 0.825118 S\n0.600527 0.086736 0.674882 S\n0.943608 0.315524 0.393101 S\n0.443608 0.684476 0.106899 S\n0.056392 0.684476 0.606899 S\n0.556392 0.315524 0.893101 S\n0.201808 0.336134 0.033785 N\n0.701808 0.663866 0.466215 N\n0.798192 0.663866 0.966215 N\n0.298192 0.336134 0.533785 N\n0.814638 0.942134 0.176052 O\n0.314638 0.057866 0.323948 O\n0.185362 0.057866 0.823948 O\n0.685362 0.942134 0.676052 O\n0.900595 0.259629 0.046819 O\n0.400595 0.740371 0.453181 O\n0.099405 0.740371 0.953181 O\n0.599405 0.259629 0.546819 O\n0.029940 0.009467 0.186956 O\n0.529940 0.990533 0.313044 O\n0.970060 0.990533 0.813044 O\n0.470060 0.009467 0.686956 O\n0.067992 0.309181 0.349553 O\n0.567992 0.690819 0.150447 O\n0.932008 0.690819 0.650447 O\n0.432008 0.309181 0.849553 O\n0.875506 0.476704 0.299462 O\n0.375506 0.523296 0.200538 O\n0.124494 0.523296 0.700538 O\n0.624494 0.476704 0.799462 O\n0.916549 0.264783 0.566044 O\n0.416549 0.735217 0.933956 O\n0.083451 0.735217 0.433956 O\n0.583451 0.264783 0.066044 O\n0.878188 0.125667 0.347594 O\n0.378188 0.874333 0.152406 O\n0.121812 0.874333 0.652406 O\n0.621812 0.125667 0.847594 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S",
"density": 1.88427094304582,
"density_atomic": 0.0872102547359814,
"volume": 687.9924864529156,
"volume_molar": 6.905312658736419,
"formula_full": "H20 S8 N4 O28",
"formula_reduced": "H5S2NO7",
"formula_anonymous": "AB2C5D7",
"energy": -354.67565468,
"energy_per_atom": -5.911260911333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.99565468,
"band_gap": 5.2538,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017097,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.687000Z",
"spacegroup": 14
},
{
"id": "mp-760283",
"created_at": "2022-09-04T14:47:20.097711Z",
"structure_string": "Li12 Cr4 B8 O24\n1.0\n8.705546 0.000000 0.000000\n0.000000 5.262968 0.000000\n0.000000 4.796698 9.644114\nLi Cr B O\n12 4 8 24\ndirect\n0.957514 0.522852 0.852507 Li\n0.652155 0.440572 0.876414 Li\n0.152155 0.559428 0.623586 Li\n0.969237 0.923087 0.386554 Li\n0.457514 0.477148 0.647493 Li\n0.469237 0.076913 0.113446 Li\n0.530763 0.923087 0.886554 Li\n0.542486 0.522852 0.352507 Li\n0.030763 0.076913 0.613446 Li\n0.847845 0.440572 0.376414 Li\n0.347845 0.559428 0.123586 Li\n0.042486 0.477148 0.147493 Li\n0.290138 0.013831 0.375670 Cr\n0.209862 0.013831 0.875670 Cr\n0.790138 0.986169 0.124330 Cr\n0.709862 0.986169 0.624330 Cr\n0.304857 0.451397 0.882095 B\n0.643016 0.970431 0.365356 B\n0.804857 0.548603 0.617905 B\n0.143016 0.029569 0.134644 B\n0.856984 0.970431 0.865356 B\n0.195143 0.451397 0.382095 B\n0.356984 0.029569 0.634644 B\n0.695143 0.548603 0.117905 B\n0.325070 0.833645 0.584754 O\n0.910649 0.758260 0.607278 O\n0.655951 0.326765 0.090456 O\n0.659081 0.592221 0.656599 O\n0.262290 0.166994 0.167558 O\n0.159081 0.407779 0.843401 O\n0.996669 0.108220 0.152749 O\n0.496669 0.891780 0.347251 O\n0.410649 0.241740 0.892722 O\n0.762290 0.833006 0.332442 O\n0.825070 0.166355 0.915246 O\n0.155951 0.673235 0.409544 O\n0.844049 0.326765 0.590456 O\n0.174930 0.833645 0.084754 O\n0.237710 0.166994 0.667558 O\n0.589351 0.758260 0.107278 O\n0.503331 0.108220 0.652749 O\n0.003331 0.891780 0.847251 O\n0.840919 0.592221 0.156599 O\n0.737710 0.833006 0.832442 O\n0.340919 0.407779 0.343401 O\n0.344049 0.673235 0.909544 O\n0.089351 0.241740 0.392722 O\n0.674930 0.166355 0.415246 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Cr",
"B",
"O"
],
"chemical_system": "B-Cr-Li-O",
"density": 2.8626778712168357,
"density_atomic": 0.10863059490045304,
"volume": 441.8644677771144,
"volume_molar": 5.543687545408889,
"formula_full": "Li12 Cr4 B8 O24",
"formula_reduced": "Li3Cr(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -358.49824853,
"energy_per_atom": -7.468713511041667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.01424853,
"band_gap": 2.8884,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0004803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.578000Z",
"spacegroup": 14
},
{
"id": "mp-1203998",
"created_at": "2022-09-04T14:41:19.835299Z",
"structure_string": "Ca2 Al4 Si6 H12 O26\n1.0\n9.639563 3.322339 0.000000\n-9.639563 3.322339 0.000000\n0.000000 3.186800 9.478971\nCa Al Si H O\n2 4 6 12 26\ndirect\n0.571923 0.366551 0.553901 Ca\n0.366551 0.571923 0.053901 Ca\n0.248089 0.318275 0.425894 Al\n0.318275 0.248089 0.925894 Al\n0.974060 0.399523 0.597715 Al\n0.399523 0.974060 0.097715 Al\n0.729715 0.978029 0.504214 Si\n0.978029 0.729715 0.004214 Si\n0.467820 0.308698 0.193273 Si\n0.308698 0.467820 0.693273 Si\n0.733168 0.394810 0.826091 Si\n0.394810 0.733168 0.326091 Si\n0.889534 0.866504 0.446674 H\n0.866504 0.889534 0.946674 H\n0.976594 0.806769 0.372456 H\n0.806769 0.976594 0.872456 H\n0.185456 0.857630 0.711897 H\n0.857630 0.185456 0.211897 H\n0.337823 0.925677 0.574677 H\n0.925677 0.337823 0.074677 H\n0.836461 0.502335 0.269946 H\n0.502335 0.836462 0.769946 H\n0.955109 0.518146 0.369998 H\n0.518146 0.955109 0.869998 H\n0.956557 0.072835 0.456369 O\n0.072835 0.956557 0.956369 O\n0.768124 0.145005 0.561385 O\n0.145005 0.768124 0.061385 O\n0.389901 0.294235 0.351336 O\n0.294235 0.389901 0.851336 O\n0.845258 0.439200 0.669432 O\n0.439200 0.845258 0.169432 O\n0.347938 0.540900 0.307845 O\n0.540900 0.347938 0.807845 O\n0.099237 0.395872 0.701444 O\n0.395872 0.099237 0.201444 O\n0.323778 0.365770 0.584794 O\n0.365770 0.323778 0.084794 O\n0.184659 0.626839 0.440665 O\n0.626839 0.184659 0.940665 O\n0.542797 0.742894 0.633725 O\n0.742894 0.542797 0.133725 O\n0.630381 0.929353 0.368590 O\n0.929353 0.630381 0.868590 O\n0.850520 0.741468 0.441890 O\n0.741468 0.850520 0.941890 O\n0.324493 0.987062 0.633107 O\n0.987062 0.324493 0.133107 O\n0.814087 0.448336 0.368280 O\n0.448336 0.814087 0.868280 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ca",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-H-O-Si",
"density": 2.1460821448990948,
"density_atomic": 0.08235263957110109,
"volume": 607.1450807211993,
"volume_molar": 7.312626275689249,
"formula_full": "Ca2 Al4 Si6 H12 O26",
"formula_reduced": "CaAl2Si3H6O13",
"formula_anonymous": "AB2C3D6E13",
"energy": -351.88076802,
"energy_per_atom": -7.0376153604,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.01876802,
"band_gap": 4.733499999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.401000Z",
"spacegroup": 9
}
]
}