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=spacegroup&page=149",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=147",
"results": [
{
"id": "mp-769705",
"created_at": "2022-09-04T14:40:25.993500Z",
"structure_string": "Cd4 Co8 O16\n1.0\n5.066793 0.000000 0.000000\n0.073537 5.908892 0.000000\n0.015390 0.177484 11.009410\nCd Co O\n4 8 16\ndirect\n0.974463 0.258712 0.249674 Cd\n0.645318 0.246426 0.749989 Cd\n0.356029 0.752081 0.249907 Cd\n0.027164 0.741214 0.750278 Cd\n0.991035 0.753589 0.011752 Co\n0.007392 0.247352 0.988612 Co\n0.992422 0.748576 0.489552 Co\n0.008050 0.248053 0.510540 Co\n0.499571 0.999767 0.999925 Co\n0.502235 0.999350 0.505572 Co\n0.499340 0.499532 0.999739 Co\n0.498028 0.499826 0.495191 Co\n0.835940 0.977427 0.900026 O\n0.821748 0.997828 0.614244 O\n0.848779 0.502460 0.594097 O\n0.833973 0.480409 0.889679 O\n0.667684 0.743952 0.096746 O\n0.668486 0.756697 0.403161 O\n0.686805 0.249272 0.085002 O\n0.686794 0.251311 0.414025 O\n0.314666 0.744950 0.586555 O\n0.313047 0.752498 0.913875 O\n0.331081 0.250327 0.597171 O\n0.331359 0.255094 0.902775 O\n0.166310 0.020582 0.103064 O\n0.152854 0.004009 0.405579 O\n0.162631 0.517830 0.105596 O\n0.176796 0.500876 0.387673 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cd",
"Co",
"O"
],
"chemical_system": "Cd-Co-O",
"density": 5.930061300314072,
"density_atomic": 0.08494831556967451,
"volume": 329.6121860949018,
"volume_molar": 7.089182074552905,
"formula_full": "Cd4 Co8 O16",
"formula_reduced": "Cd(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -174.40793988,
"energy_per_atom": -6.228854995714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.31193988,
"band_gap": 0.1413000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0001422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.907000Z",
"spacegroup": 1
},
{
"id": "mp-1178074",
"created_at": "2022-09-04T14:40:25.982751Z",
"structure_string": "Li15 Fe15 Si1 O32\n1.0\n6.686662 0.000000 0.000000\n-0.021718 10.630382 0.000000\n-0.014703 -0.085634 10.677618\nLi Fe Si O\n15 15 1 32\ndirect\n0.754759 0.904641 0.899451 Li\n0.495526 0.905277 0.650287 Li\n0.514320 0.838279 0.167383 Li\n0.249731 0.660859 0.658072 Li\n0.253329 0.599682 0.166758 Li\n0.998147 0.593360 0.410633 Li\n0.002521 0.662195 0.894604 Li\n0.501409 0.339572 0.095182 Li\n0.499534 0.403410 0.594132 Li\n0.750885 0.403313 0.841185 Li\n0.750054 0.341800 0.341772 Li\n0.000871 0.158895 0.839024 Li\n0.996543 0.093762 0.339215 Li\n0.248476 0.093519 0.096004 Li\n0.249130 0.159285 0.594677 Li\n0.246349 0.910028 0.909493 Fe\n0.996485 0.904629 0.659339 Fe\n0.244814 0.833495 0.398889 Fe\n0.746998 0.657591 0.663543 Fe\n0.500993 0.661567 0.910329 Fe\n0.751952 0.595973 0.165235 Fe\n0.500923 0.586551 0.415125 Fe\n0.000736 0.408937 0.590739 Fe\n0.252678 0.404559 0.838013 Fe\n0.003889 0.338225 0.092146 Fe\n0.248645 0.338376 0.339570 Fe\n0.501097 0.157639 0.840652 Fe\n0.749306 0.160750 0.593582 Fe\n0.499302 0.091716 0.338454 Fe\n0.755408 0.089372 0.089965 Fe\n0.000132 0.845757 0.155308 Si\n0.468814 0.916341 0.332701 O\n0.791391 0.908250 0.098630 O\n0.207794 0.899297 0.087508 O\n0.019147 0.890439 0.302596 O\n0.016184 0.842862 0.831167 O\n0.232501 0.845286 0.577576 O\n0.752550 0.829377 0.617041 O\n0.486489 0.833949 0.854097 O\n0.263099 0.659469 0.349025 O\n0.989376 0.692975 0.116179 O\n0.514031 0.660957 0.089700 O\n0.739666 0.634709 0.336078 O\n0.739393 0.597519 0.836767 O\n0.505959 0.593667 0.593642 O\n0.990708 0.587413 0.602721 O\n0.261356 0.584087 0.850073 O\n0.764873 0.417480 0.148513 O\n0.489307 0.406401 0.404072 O\n0.009608 0.400003 0.412619 O\n0.240196 0.403331 0.168397 O\n0.238325 0.344050 0.667187 O\n0.013428 0.342370 0.913699 O\n0.490474 0.329115 0.902139 O\n0.762626 0.332740 0.655247 O\n0.989433 0.167820 0.155567 O\n0.258318 0.166687 0.399992 O\n0.738644 0.154534 0.415124 O\n0.515952 0.149641 0.164524 O\n0.509700 0.097999 0.669348 O\n0.742072 0.094414 0.912724 O\n0.259804 0.088138 0.905442 O\n0.988040 0.084862 0.655943 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.2420713384027953,
"density_atomic": 0.08300570220715286,
"volume": 758.9840013975701,
"volume_molar": 7.2550928428638155,
"formula_full": "Li15 Fe15 Si1 O32",
"formula_reduced": "Li15Fe15SiO32",
"formula_anonymous": "AB15C15D32",
"energy": -440.93326965,
"energy_per_atom": -6.998940788095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.10926965,
"band_gap": 1.9058,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 75.0040478,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.610000Z",
"spacegroup": 1
},
{
"id": "mp-1235528",
"created_at": "2022-09-04T14:40:25.994968Z",
"structure_string": "Li1 Fe6 O4 F8\n1.0\n-5.110824 5.123727 3.092534\n-0.194764 4.924611 -3.090812\n-4.904886 0.200483 -3.083994\nLi Fe O F\n1 6 4 8\ndirect\n0.169293 0.829073 0.326580 Li\n0.845551 0.632338 0.664516 Fe\n0.674039 0.349877 0.310005 Fe\n0.352054 0.681113 0.668593 Fe\n0.160710 0.323346 0.353679 Fe\n0.511644 0.977698 0.016806 Fe\n0.984514 0.980490 0.987239 Fe\n0.340481 0.977901 0.357766 O\n0.683958 0.649665 0.010209 O\n0.007718 0.289954 0.700517 O\n0.000820 0.678681 0.298176 O\n0.656451 0.039968 0.625612 F\n0.336649 0.359361 0.959082 F\n0.309646 0.887477 0.935543 F\n0.984493 0.194482 0.252008 F\n0.647511 0.557073 0.572929 F\n0.041722 0.766151 0.717314 F\n0.358161 0.461076 0.410509 F\n0.684587 0.114273 0.082919 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.143326543617564,
"density_atomic": 0.08496160651380122,
"volume": 223.63042295950027,
"volume_molar": 7.088073080423403,
"formula_full": "Li1 Fe6 O4 F8",
"formula_reduced": "LiFe6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -129.95617119,
"energy_per_atom": -6.83979848368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.97617119,
"band_gap": 1.6187,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.999366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.474000Z",
"spacegroup": 1
},
{
"id": "mp-1174918",
"created_at": "2022-09-04T14:40:26.050282Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.138255 0.000000 0.000000\n1.905834 5.615631 0.000000\n1.924188 1.177210 7.409561\nLi Mn Co O\n7 2 3 12\ndirect\n0.987033 0.504859 0.010317 Li\n0.998902 0.833105 0.665275 Li\n0.503509 0.340786 0.170779 Li\n0.506711 0.673146 0.840261 Li\n0.010871 0.161454 0.326734 Li\n0.492841 0.987691 0.487195 Li\n0.500912 0.832910 0.167629 Li\n0.000510 0.998767 0.000593 Mn\n0.999401 0.335901 0.664902 Mn\n0.001032 0.668692 0.330316 Co\n0.499874 0.164853 0.836653 Co\n0.499551 0.501561 0.497400 Co\n0.223672 0.682340 0.076286 O\n0.223923 0.014739 0.754117 O\n0.749999 0.510500 0.273987 O\n0.753672 0.871175 0.919113 O\n0.233079 0.325619 0.430525 O\n0.744881 0.199168 0.601628 O\n0.775997 0.324233 0.910406 O\n0.765991 0.649876 0.591206 O\n0.245971 0.151049 0.058587 O\n0.254237 0.467388 0.732656 O\n0.777193 0.002668 0.236641 O\n0.250236 0.797520 0.416791 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.095090476947095,
"density_atomic": 0.11225470363398313,
"volume": 213.799504368692,
"volume_molar": 5.364711290527077,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.78279204,
"energy_per_atom": -6.574283001666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.28879204,
"band_gap": 0.4977,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9987305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.750000Z",
"spacegroup": 1
},
{
"id": "mp-766557",
"created_at": "2022-09-04T14:40:26.121800Z",
"structure_string": "Mn10 O5 F15\n1.0\n4.854532 0.000000 0.000000\n0.320677 5.811846 0.000000\n0.697273 2.806235 13.327635\nMn O F\n10 5 15\ndirect\n0.492155 0.503024 0.002834 Mn\n0.497989 0.701492 0.400045 Mn\n0.494446 0.300882 0.602584 Mn\n0.501106 0.099840 0.199753 Mn\n0.530708 0.884844 0.792036 Mn\n0.998188 0.599895 0.200677 Mn\n0.998346 0.201714 0.400403 Mn\n0.980276 0.409733 0.804985 Mn\n0.005028 0.797514 0.597720 Mn\n0.006795 0.998075 0.998813 Mn\n0.692780 0.788044 0.262475 O\n0.689368 0.582953 0.865301 O\n0.704083 0.980010 0.658776 O\n0.305027 0.410891 0.139216 O\n0.301836 0.618479 0.537184 O\n0.801020 0.089597 0.861313 F\n0.801459 0.283709 0.259976 F\n0.806150 0.482063 0.660743 F\n0.802698 0.679946 0.060536 F\n0.803389 0.879534 0.461423 F\n0.695966 0.179381 0.059922 F\n0.689919 0.383387 0.460209 F\n0.307133 0.020177 0.339754 F\n0.314321 0.828931 0.929906 F\n0.297432 0.209204 0.747040 F\n0.197846 0.114853 0.540142 F\n0.197134 0.520753 0.338654 F\n0.199380 0.914179 0.139430 F\n0.200984 0.322372 0.939802 F\n0.187036 0.714525 0.738354 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.037835961526484,
"density_atomic": 0.07978232681679641,
"volume": 376.02312688734673,
"volume_molar": 7.548213997103142,
"formula_full": "Mn10 O5 F15",
"formula_reduced": "Mn2OF3",
"formula_anonymous": "AB2C3",
"energy": -223.24597024,
"energy_per_atom": -7.441532341333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.20097024,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.0074379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.983000Z",
"spacegroup": 1
},
{
"id": "mp-1221800",
"created_at": "2022-09-04T14:40:26.231832Z",
"structure_string": "Na6 Mg9 Mo12 O48\n1.0\n9.906149 0.000000 0.000000\n-4.590030 -9.371290 0.000000\n-2.689301 0.501209 -12.165730\nNa Mg Mo O\n6 9 12 48\ndirect\n0.758124 0.559343 0.210461 Na\n0.015192 0.514167 0.507505 Na\n0.475044 0.482860 0.984911 Na\n0.541163 0.805441 0.247911 Na\n0.040331 0.801209 0.747125 Na\n0.960050 0.197658 0.253794 Na\n0.919203 0.605551 0.958615 Mg\n0.417404 0.604281 0.462352 Mg\n0.086334 0.396814 0.038846 Mg\n0.585360 0.397707 0.541765 Mg\n0.626806 0.981748 0.829026 Mg\n0.127750 0.981901 0.329098 Mg\n0.371095 0.016870 0.171381 Mg\n0.867618 0.016508 0.669617 Mg\n0.470801 0.198277 0.749575 Mg\n0.356654 0.333708 0.261596 Mo\n0.850981 0.330948 0.762985 Mo\n0.643516 0.666681 0.738671 Mo\n0.144895 0.666695 0.238401 Mo\n0.689092 0.262623 0.021938 Mo\n0.193751 0.259994 0.530119 Mo\n0.310431 0.738610 0.974822 Mo\n0.809831 0.738785 0.476289 Mo\n0.824836 0.868579 0.080893 Mo\n0.324248 0.873001 0.582255 Mo\n0.183988 0.132531 0.912690 Mo\n0.676701 0.134199 0.419405 Mo\n0.654777 0.751019 0.127596 O\n0.147523 0.757462 0.618795 O\n0.358756 0.228801 0.859237 O\n0.852147 0.245752 0.378623 O\n0.450353 0.004568 0.698169 O\n0.960041 0.988143 0.194446 O\n0.541498 0.015384 0.304380 O\n0.037718 0.010876 0.806045 O\n0.776555 0.966118 0.968715 O\n0.277329 0.964122 0.466313 O\n0.225817 0.037991 0.028490 O\n0.719032 0.034575 0.532616 O\n0.894665 0.748021 0.044421 O\n0.397867 0.758284 0.543094 O\n0.124467 0.255856 0.957022 O\n0.605455 0.249723 0.461970 O\n0.497916 0.422534 0.182881 O\n0.982896 0.421455 0.681119 O\n0.505392 0.577774 0.816626 O\n0.997765 0.580095 0.312531 O\n0.429583 0.418730 0.400292 O\n0.927838 0.420268 0.900320 O\n0.569834 0.576542 0.601118 O\n0.068609 0.576423 0.101730 O\n0.315578 0.146661 0.259313 O\n0.818314 0.146077 0.763189 O\n0.680297 0.854091 0.738941 O\n0.184292 0.853880 0.239002 O\n0.556748 0.171245 0.106514 O\n0.053446 0.171519 0.609326 O\n0.444338 0.829501 0.889860 O\n0.939841 0.823947 0.387097 O\n0.619656 0.168574 0.886191 O\n0.134144 0.160971 0.400779 O\n0.371623 0.838422 0.104371 O\n0.873867 0.840518 0.604988 O\n0.712959 0.445356 0.014416 O\n0.216194 0.439600 0.506615 O\n0.289261 0.558950 0.997943 O\n0.789494 0.558631 0.496067 O\n0.672061 0.341825 0.698919 O\n0.188681 0.353393 0.192588 O\n0.310135 0.644269 0.309334 O\n0.811726 0.645417 0.806939 O\n0.869680 0.265539 0.086816 O\n0.374992 0.262574 0.606841 O\n0.126756 0.729718 0.908253 O\n0.625836 0.727815 0.408157 O\n",
"nsites": 75,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-Na-O",
"density": 3.3463126068977394,
"density_atomic": 0.06640776379170109,
"volume": 1129.38601931018,
"volume_molar": 9.068428774215976,
"formula_full": "Na6 Mg9 Mo12 O48",
"formula_reduced": "Na2Mg3(MoO4)4",
"formula_anonymous": "A2B3C4D16",
"energy": -566.52376597,
"energy_per_atom": -7.553650212933333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.12376597,
"band_gap": 3.6565,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.751000Z",
"spacegroup": 1
},
{
"id": "mp-1233232",
"created_at": "2022-09-04T14:40:26.260436Z",
"structure_string": "Mg1 V6 O5 F19\n1.0\n5.457625 -0.034709 0.002258\n-0.030974 5.414881 0.006320\n-2.665472 0.028168 15.365012\nMg V O F\n1 6 5 19\ndirect\n0.819042 0.742496 0.150531 Mg\n0.042941 0.982188 0.986200 V\n0.146440 0.470960 0.347762 V\n0.266543 0.030072 0.666036 V\n0.540481 0.448232 0.980229 V\n0.669529 0.001950 0.348700 V\n0.768450 0.480912 0.665429 V\n0.022865 0.212018 0.648103 O\n0.522605 0.295919 0.645487 O\n0.709199 0.196142 0.975892 O\n0.296755 0.823508 0.005470 O\n0.910764 0.252390 0.337156 O\n0.199712 0.289962 0.977928 F\n0.130619 0.738718 0.692420 F\n0.012465 0.017704 0.106161 F\n0.277215 0.455859 0.461153 F\n0.396544 0.085198 0.776718 F\n0.071079 0.564753 0.222204 F\n0.298250 0.934152 0.560294 F\n0.439605 0.582880 0.875302 F\n0.404449 0.237816 0.318466 F\n0.420145 0.741682 0.343575 F\n0.632489 0.769897 0.688738 F\n0.566932 0.494840 0.105830 F\n0.687261 0.042727 0.460469 F\n0.887673 0.422244 0.776740 F\n0.651133 0.935318 0.225963 F\n0.815476 0.571220 0.560201 F\n0.947163 0.926596 0.875077 F\n0.824477 0.696246 0.008955 F\n0.931220 0.755399 0.367528 F\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Mg",
"V",
"O",
"F"
],
"chemical_system": "F-Mg-O-V",
"density": 2.8191505632634204,
"density_atomic": 0.06826862917638006,
"volume": 454.0885084993847,
"volume_molar": 8.82124166348952,
"formula_full": "Mg1 V6 O5 F19",
"formula_reduced": "MgV6O5F19",
"formula_anonymous": "AB5C6D19",
"energy": -205.55199824,
"energy_per_atom": -6.630709620645161,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.13899824,
"band_gap": 0.9933,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.000181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.811000Z",
"spacegroup": 1
},
{
"id": "mp-1234282",
"created_at": "2022-09-04T14:40:26.285715Z",
"structure_string": "Mg1 H4 C4 S4 O12 F12\n1.0\n-5.717729 -0.088112 0.956004\n0.332029 0.082966 -8.451894\n-0.189433 -11.423359 0.104722\nMg H C S O F\n1 4 4 4 12 12\ndirect\n0.034693 0.370385 0.203521 Mg\n0.495720 0.510762 0.742124 H\n0.992973 0.009294 0.755102 H\n0.514167 0.486049 0.284526 H\n0.059335 0.070441 0.173552 H\n0.393504 0.729837 0.941170 C\n0.908638 0.234919 0.562243 C\n0.574759 0.256825 0.060108 C\n0.089190 0.752584 0.437469 C\n0.558677 0.761532 0.795628 S\n0.062584 0.260211 0.706192 S\n0.477825 0.226181 0.224015 S\n0.911799 0.711133 0.300351 S\n0.628558 0.593902 0.775607 O\n0.127453 0.091300 0.719643 O\n0.385988 0.400158 0.245301 O\n0.912965 0.866725 0.250927 O\n0.774634 0.875509 0.818189 O\n0.281840 0.372954 0.684006 O\n0.134119 0.177545 0.145470 O\n0.682827 0.621906 0.344553 O\n0.394740 0.792679 0.712511 O\n0.893680 0.291607 0.793138 O\n0.722705 0.273786 0.275059 O\n0.042499 0.608653 0.227594 O\n0.275487 0.849236 0.960848 F\n0.806550 0.362126 0.547599 F\n0.613875 0.115718 0.017833 F\n0.183545 0.623933 0.462406 F\n0.236758 0.587264 0.937145 F\n0.742460 0.098205 0.563387 F\n0.790725 0.367843 0.056620 F\n0.264710 0.882983 0.422880 F\n0.543395 0.726490 0.028191 F\n0.065871 0.227369 0.473328 F\n0.435685 0.316713 0.990016 F\n0.947566 0.780954 0.528419 F\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Mg-O-S",
"density": 1.8918538962629627,
"density_atomic": 0.0674883893375196,
"volume": 548.2424512304987,
"volume_molar": 8.92322489707432,
"formula_full": "Mg1 H4 C4 S4 O12 F12",
"formula_reduced": "MgH4C4S4(OF)12",
"formula_anonymous": "AB4C4D4E12F12",
"energy": -213.8856113,
"energy_per_atom": -5.780692197297297,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.09761130000004,
"band_gap": 3.8106,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.057000Z",
"spacegroup": 1
},
{
"id": "mp-715553",
"created_at": "2022-09-04T14:40:26.291421Z",
"structure_string": "V4 O8\n1.0\n2.937993 0.000000 0.000000\n-0.032434 4.949525 0.000000\n-0.394489 -0.008301 9.349060\nV O\n4 8\ndirect\n0.239073 0.577110 0.361882 V\n0.243825 0.918722 0.859885 V\n0.751929 0.418190 0.636430 V\n0.762559 0.071401 0.133170 V\n0.741076 0.704709 0.477086 O\n0.266073 0.205254 0.021810 O\n0.756543 0.794982 0.977674 O\n0.256781 0.289096 0.526334 O\n0.735098 0.117769 0.766353 O\n0.774049 0.392797 0.261868 O\n0.234701 0.894904 0.239301 O\n0.238292 0.615066 0.738208 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 4.052214859521343,
"density_atomic": 0.0882671329217557,
"volume": 135.95094349147362,
"volume_molar": 6.822630984670501,
"formula_full": "V4 O8",
"formula_reduced": "VO2",
"formula_anonymous": "AB2",
"energy": -104.8245606,
"energy_per_atom": -8.73538005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.5285606,
"band_gap": 0.7793999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.443000Z",
"spacegroup": 1
},
{
"id": "mp-1392200",
"created_at": "2022-09-04T14:40:26.309953Z",
"structure_string": "Li7 V1 O5 F1\n1.0\n5.377886 0.000000 0.000000\n-2.640939 4.713485 0.000000\n-0.036844 -3.107064 5.030921\nLi V O F\n7 1 5 1\ndirect\n0.233851 0.461528 0.631553 Li\n0.472778 0.899435 0.331811 Li\n0.289509 0.623034 0.027513 Li\n0.744817 0.346774 0.014212 Li\n0.485052 0.112583 0.643080 Li\n0.912555 0.806402 0.613660 Li\n0.782876 0.514422 0.373544 Li\n0.958233 0.976315 0.982924 V\n0.074836 0.617242 0.232562 O\n0.235705 0.066068 0.818449 O\n0.613209 0.778817 0.740873 O\n0.771853 0.913613 0.219870 O\n0.911779 0.384776 0.759807 O\n0.408547 0.248490 0.257643 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.585000812297426,
"density_atomic": 0.1097809075640258,
"volume": 127.5267285601096,
"volume_molar": 5.48559935750923,
"formula_full": "Li7 V1 O5 F1",
"formula_reduced": "Li7VO5F",
"formula_anonymous": "ABC5D7",
"energy": -68.9330974,
"energy_per_atom": -4.923792671428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.3360974,
"band_gap": 1.3787,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9997316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.579000Z",
"spacegroup": 1
},
{
"id": "mp-1046940",
"created_at": "2022-09-04T14:40:26.334981Z",
"structure_string": "Zn4 Sn4 O8\n1.0\n3.337344 0.000000 0.000000\n1.279334 8.336890 0.000000\n0.350113 1.637575 9.784594\nZn Sn O\n4 4 8\ndirect\n0.219245 0.199740 0.922607 Zn\n0.796793 0.896238 0.055241 Zn\n0.744312 0.135364 0.237474 Zn\n0.237606 0.890639 0.767399 Zn\n0.774622 0.567387 0.860534 Sn\n0.557652 0.278083 0.619810 Sn\n0.404846 0.773086 0.397467 Sn\n0.130386 0.473545 0.199787 Sn\n0.576744 0.557297 0.312764 O\n0.786381 0.782156 0.718733 O\n0.201576 0.227498 0.296209 O\n0.352313 0.422892 0.775989 O\n0.324190 0.846378 0.973384 O\n0.122726 0.135924 0.731146 O\n0.724910 0.154143 0.026111 O\n0.853309 0.885247 0.266010 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Sn",
"O"
],
"chemical_system": "O-Sn-Zn",
"density": 5.2729271509407605,
"density_atomic": 0.05877222427984116,
"volume": 272.2374420239186,
"volume_molar": 10.246576225064858,
"formula_full": "Zn4 Sn4 O8",
"formula_reduced": "ZnSnO2",
"formula_anonymous": "ABC2",
"energy": -85.62847558,
"energy_per_atom": -5.35177972375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.13247558,
"band_gap": 1.1788999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.716000Z",
"spacegroup": 1
},
{
"id": "mp-743640",
"created_at": "2022-09-04T14:40:26.333071Z",
"structure_string": "Li3 La8 Ti9 Cr3 O36\n1.0\n5.514680 0.000000 0.000000\n-0.000671 5.517309 0.000000\n-0.005206 -0.017603 23.286302\nLi La Ti Cr O\n3 8 9 3 36\ndirect\n0.995440 0.019899 0.747550 Li\n0.505124 0.512061 0.912326 Li\n0.504084 0.519604 0.583250 Li\n0.000002 0.004609 0.084030 La\n0.499873 0.501608 0.249013 La\n0.497585 0.496127 0.423151 La\n0.500273 0.491461 0.080110 La\n0.499522 0.493253 0.749450 La\n0.000809 0.993590 0.914355 La\n0.001250 0.989528 0.582293 La\n0.999928 0.992523 0.251937 La\n0.500162 0.009265 0.834172 Ti\n0.500127 0.009683 0.502976 Ti\n0.500722 0.002741 0.667933 Ti\n0.499577 0.999306 0.338945 Ti\n0.000258 0.503497 0.995167 Ti\n0.000374 0.503553 0.666276 Ti\n0.999996 0.508636 0.830591 Ti\n0.999317 0.496999 0.339749 Ti\n0.999445 0.500044 0.501861 Ti\n0.499972 0.999580 0.166537 Cr\n0.500294 0.002163 0.997113 Cr\n0.999975 0.499952 0.166738 Cr\n0.999942 0.595697 0.749892 O\n0.002403 0.566116 0.417594 O\n0.001192 0.570200 0.081985 O\n0.252226 0.741270 0.651442 O\n0.244916 0.749030 0.986602 O\n0.253265 0.739827 0.848387 O\n0.254639 0.740995 0.515397 O\n0.246326 0.753663 0.181349 O\n0.254187 0.748343 0.318999 O\n0.245951 0.242318 0.817469 O\n0.253120 0.249639 0.489322 O\n0.246271 0.242564 0.682366 O\n0.253359 0.253275 0.151993 O\n0.260039 0.263484 0.342745 O\n0.242654 0.245996 0.014028 O\n0.499522 0.093339 0.913769 O\n0.499312 0.088319 0.584344 O\n0.499203 0.068605 0.250905 O\n0.500798 0.918705 0.749285 O\n0.499761 0.928535 0.416994 O\n0.501643 0.920266 0.082065 O\n0.745508 0.739854 0.651237 O\n0.755025 0.748622 0.986586 O\n0.745086 0.738602 0.848547 O\n0.745794 0.748903 0.319086 O\n0.744801 0.741019 0.515371 O\n0.751885 0.752050 0.181344 O\n0.754711 0.240835 0.682559 O\n0.755270 0.240657 0.817206 O\n0.738944 0.264032 0.343014 O\n0.757875 0.246060 0.014175 O\n0.745831 0.250137 0.489009 O\n0.748421 0.251558 0.152004 O\n0.998383 0.419373 0.584187 O\n0.997982 0.422078 0.915582 O\n0.998746 0.426253 0.250971 O\n",
"nsites": 59,
"nelements": 5,
"elements": [
"Li",
"La",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-La-Li-O-Ti",
"density": 5.37839493098156,
"density_atomic": 0.08327293307679268,
"volume": 708.5135327897164,
"volume_molar": 7.2318105505500805,
"formula_full": "Li3 La8 Ti9 Cr3 O36",
"formula_reduced": "Li3La8Ti9Cr3O36",
"formula_anonymous": "A3B3C8D9E36",
"energy": -525.4073147400001,
"energy_per_atom": -8.90520872440678,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.67831474,
"band_gap": 1.2976,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.0128721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.321000Z",
"spacegroup": 1
}
]
}