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=-volume_molar&page=10210",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=10208",
"results": [
{
"id": "mp-1043946",
"created_at": "2022-09-04T14:45:04.654213Z",
"structure_string": "Mg2 Fe6 P8 O28\n1.0\n7.540196 0.000000 0.000000\n0.000000 7.333006 0.000000\n0.000000 3.637472 9.031680\nMg Fe P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.133970 0.815435 0.514693 Fe\n0.633970 0.184565 0.985307 Fe\n0.866030 0.184565 0.485307 Fe\n0.366030 0.815435 0.014693 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.917317 0.422792 0.702012 P\n0.417317 0.577208 0.797988 P\n0.082683 0.577208 0.297988 P\n0.582683 0.422792 0.202012 P\n0.202220 0.139345 0.686104 P\n0.702220 0.860655 0.813896 P\n0.797780 0.860655 0.313896 P\n0.297780 0.139345 0.186104 P\n0.380027 0.200367 0.606049 O\n0.880027 0.799633 0.893951 O\n0.619973 0.799633 0.393951 O\n0.119973 0.200367 0.106049 O\n0.391245 0.683265 0.626257 O\n0.891245 0.316735 0.873743 O\n0.608755 0.316735 0.373743 O\n0.108755 0.683265 0.126257 O\n0.771797 0.373404 0.612109 O\n0.271797 0.626596 0.887891 O\n0.228203 0.626596 0.387891 O\n0.728203 0.373404 0.112109 O\n0.104448 0.342580 0.664122 O\n0.604448 0.657420 0.835878 O\n0.895552 0.657420 0.335878 O\n0.395552 0.342580 0.164122 O\n0.541524 0.636707 0.165159 O\n0.041524 0.363293 0.334841 O\n0.458476 0.363293 0.834841 O\n0.958476 0.636707 0.665159 O\n0.792196 0.969914 0.143854 O\n0.292196 0.030086 0.356146 O\n0.207804 0.030086 0.856146 O\n0.707804 0.969914 0.643854 O\n0.414092 0.029145 0.114289 O\n0.914092 0.970855 0.385711 O\n0.585908 0.970855 0.885711 O\n0.085908 0.029145 0.614289 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mg-O-P",
"density": 3.589382466384195,
"density_atomic": 0.08810883507705806,
"volume": 499.38238272607464,
"volume_molar": 6.83488864054685,
"formula_full": "Mg2 Fe6 P8 O28",
"formula_reduced": "MgFe3(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -344.99976156,
"energy_per_atom": -7.840903671818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.22776156,
"band_gap": 3.2309,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.027000Z",
"spacegroup": 14
},
{
"id": "mp-764826",
"created_at": "2022-09-04T14:45:04.448472Z",
"structure_string": "Li24 Mn12 F60\n1.0\n5.416664 0.000000 0.000000\n0.000000 13.992437 0.000000\n0.000000 0.687999 14.375557\nLi Mn F\n24 12 60\ndirect\n0.271439 0.969952 0.413593 Li\n0.228561 0.969952 0.913593 Li\n0.656650 0.915160 0.284887 Li\n0.843350 0.915160 0.784887 Li\n0.255234 0.762476 0.383280 Li\n0.244766 0.762476 0.883280 Li\n0.787511 0.697296 0.252592 Li\n0.712489 0.697296 0.752592 Li\n0.283903 0.639741 0.071589 Li\n0.216097 0.639741 0.571589 Li\n0.697405 0.566223 0.452005 Li\n0.802595 0.566223 0.952005 Li\n0.197405 0.433777 0.047995 Li\n0.302595 0.433777 0.547995 Li\n0.783903 0.360259 0.428411 Li\n0.716097 0.360259 0.928411 Li\n0.287511 0.302704 0.247408 Li\n0.212489 0.302704 0.747408 Li\n0.755234 0.237524 0.116720 Li\n0.744766 0.237524 0.616720 Li\n0.156650 0.084840 0.215113 Li\n0.343350 0.084840 0.715113 Li\n0.771439 0.030048 0.086407 Li\n0.728561 0.030048 0.586407 Li\n0.245997 0.863446 0.165136 Mn\n0.254003 0.863446 0.665136 Mn\n0.740974 0.795043 0.990462 Mn\n0.759026 0.795043 0.490462 Mn\n0.246840 0.538342 0.334896 Mn\n0.253160 0.538342 0.834896 Mn\n0.746840 0.461658 0.165104 Mn\n0.753160 0.461658 0.665104 Mn\n0.240974 0.204957 0.509538 Mn\n0.259026 0.204957 0.009538 Mn\n0.745997 0.136554 0.334864 Mn\n0.754003 0.136554 0.834864 Mn\n0.506688 0.954366 0.151912 F\n0.022866 0.966313 0.171956 F\n0.993312 0.954366 0.651912 F\n0.477134 0.966313 0.671956 F\n0.302346 0.871631 0.308100 F\n0.197654 0.871631 0.808100 F\n0.603714 0.914196 0.496857 F\n0.896286 0.914196 0.996857 F\n0.072797 0.856547 0.481591 F\n0.427203 0.856547 0.981591 F\n0.980197 0.780892 0.165964 F\n0.519803 0.780892 0.665964 F\n0.467432 0.762180 0.154595 F\n0.032568 0.762180 0.654595 F\n0.748991 0.798190 0.346030 F\n0.751009 0.798190 0.846030 F\n0.450031 0.732390 0.491942 F\n0.902671 0.671992 0.500096 F\n0.049969 0.732390 0.991942 F\n0.597329 0.671992 0.000096 F\n0.096084 0.659188 0.323962 F\n0.550647 0.602343 0.312958 F\n0.403916 0.659188 0.823962 F\n0.949353 0.602343 0.812958 F\n0.319527 0.552512 0.474954 F\n0.911382 0.578417 0.167943 F\n0.180473 0.552512 0.974954 F\n0.588618 0.578417 0.667943 F\n0.438433 0.519618 0.136690 F\n0.061567 0.519618 0.636690 F\n0.938433 0.480382 0.363310 F\n0.561567 0.480382 0.863310 F\n0.411382 0.421583 0.332057 F\n0.819527 0.447488 0.025046 F\n0.088618 0.421583 0.832057 F\n0.680473 0.447488 0.525046 F\n0.050647 0.397657 0.187042 F\n0.596084 0.340812 0.176038 F\n0.449353 0.397657 0.687042 F\n0.903916 0.340812 0.676038 F\n0.402671 0.328008 0.999904 F\n0.950031 0.267610 0.008058 F\n0.097329 0.328008 0.499904 F\n0.549969 0.267610 0.508058 F\n0.248991 0.201810 0.153970 F\n0.251009 0.201810 0.653970 F\n0.967432 0.237820 0.345405 F\n0.532568 0.237820 0.845405 F\n0.480197 0.219108 0.334036 F\n0.019803 0.219108 0.834036 F\n0.572797 0.143453 0.018409 F\n0.927203 0.143453 0.518409 F\n0.103714 0.085804 0.003143 F\n0.396286 0.085804 0.503143 F\n0.802346 0.128369 0.191900 F\n0.697654 0.128369 0.691900 F\n0.522866 0.033687 0.328044 F\n0.006688 0.045634 0.348088 F\n0.977134 0.033687 0.828044 F\n0.493312 0.045634 0.848088 F\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.9958928738469592,
"density_atomic": 0.08810920751151348,
"volume": 1089.5569567738469,
"volume_molar": 6.834859749718064,
"formula_full": "Li24 Mn12 F60",
"formula_reduced": "Li2MnF5",
"formula_anonymous": "AB2C5",
"energy": -552.60884672,
"energy_per_atom": -5.756342153333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -504.87284672,
"band_gap": 2.2819,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.1454194,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.505000Z",
"spacegroup": 14
},
{
"id": "mp-24764",
"created_at": "2022-09-04T14:40:55.944035Z",
"structure_string": "Al1 H36 C12 S6 Cl3 O6\n1.0\n8.088227 -5.291386 0.000000\n8.088227 5.291386 0.000000\n4.626558 0.000000 8.486056\nAl H C S Cl O\n1 36 12 6 3 6\ndirect\n0.500000 0.500000 0.500000 Al\n0.065056 0.611877 0.801248 H\n0.000799 0.639469 0.440493 H\n0.639469 0.440493 0.000799 H\n0.440493 0.000799 0.639469 H\n0.999201 0.360531 0.559507 H\n0.360531 0.559507 0.999201 H\n0.559507 0.999201 0.360531 H\n0.046161 0.729220 0.228972 H\n0.729220 0.228972 0.046161 H\n0.718999 0.928226 0.040407 H\n0.040407 0.718999 0.928226 H\n0.928226 0.040407 0.718999 H\n0.281001 0.071774 0.959593 H\n0.959593 0.281001 0.071774 H\n0.071774 0.959593 0.281001 H\n0.611877 0.801248 0.065056 H\n0.030459 0.853877 0.489434 H\n0.801248 0.065056 0.611877 H\n0.388123 0.198752 0.934944 H\n0.934944 0.388123 0.198752 H\n0.198752 0.934944 0.388123 H\n0.510566 0.969541 0.146123 H\n0.146123 0.510566 0.969541 H\n0.969541 0.146123 0.510566 H\n0.489434 0.030459 0.853877 H\n0.853877 0.489434 0.030459 H\n0.853470 0.475979 0.693475 H\n0.953839 0.270780 0.771028 H\n0.270780 0.771028 0.953839 H\n0.771028 0.953839 0.270780 H\n0.146530 0.524021 0.306525 H\n0.524021 0.306525 0.146530 H\n0.306525 0.146530 0.524021 H\n0.693475 0.853470 0.475979 H\n0.475979 0.693475 0.853470 H\n0.228972 0.046161 0.729220 H\n0.092594 0.641113 0.327141 C\n0.641113 0.327141 0.092594 C\n0.327141 0.092594 0.641113 C\n0.907406 0.358887 0.672859 C\n0.358887 0.672859 0.907406 C\n0.672859 0.907406 0.358887 C\n0.621155 0.877113 0.118395 C\n0.122887 0.881605 0.378845 C\n0.118395 0.621155 0.877113 C\n0.378845 0.122887 0.881605 C\n0.877113 0.118395 0.621155 C\n0.881605 0.378845 0.122887 C\n0.327089 0.243493 0.703090 S\n0.243493 0.703090 0.327089 S\n0.703090 0.327089 0.243493 S\n0.756507 0.296910 0.672911 S\n0.672911 0.756507 0.296910 S\n0.296910 0.672911 0.756507 S\n0.253601 0.253601 0.253601 Cl\n0.746399 0.746399 0.746399 Cl\n0.000000 0.000000 0.000000 Cl\n0.521585 0.709087 0.412802 O\n0.478415 0.290913 0.587198 O\n0.587198 0.478415 0.290913 O\n0.709087 0.412802 0.521585 O\n0.412802 0.521585 0.709087 O\n0.290913 0.587198 0.478415 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Al",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "Al-C-Cl-H-O-S",
"density": 1.3765397640480048,
"density_atomic": 0.08810921045962448,
"volume": 726.3712802117052,
"volume_molar": 6.834859521025455,
"formula_full": "Al1 H36 C12 S6 Cl3 O6",
"formula_reduced": "AlH36C12S6(ClO2)3",
"formula_anonymous": "AB3C6D6E12F36",
"energy": -327.57142956,
"energy_per_atom": -5.118303586875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.60742956,
"band_gap": 3.7828,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.173000Z",
"spacegroup": 148
},
{
"id": "mp-757273",
"created_at": "2022-09-04T14:48:30.480160Z",
"structure_string": "Li4 Si12 Ni6 O32\n1.0\n6.898547 0.000000 0.000000\n1.351190 9.552744 0.000000\n3.393491 1.461653 9.300055\nLi Si Ni O\n4 12 6 32\ndirect\n0.890661 0.884149 0.467526 Li\n0.840677 0.584344 0.799823 Li\n0.159323 0.415656 0.200177 Li\n0.109339 0.115851 0.532474 Li\n0.994889 0.861859 0.762750 Si\n0.543942 0.864353 0.770864 Si\n0.212898 0.675501 0.948828 Si\n0.259834 0.617168 0.350656 Si\n0.650519 0.603855 0.123938 Si\n0.793101 0.607667 0.378937 Si\n0.206899 0.392333 0.621063 Si\n0.349481 0.396145 0.876062 Si\n0.740166 0.382832 0.649344 Si\n0.787102 0.324499 0.051172 Si\n0.456058 0.135647 0.229136 Si\n0.005111 0.138141 0.237250 Si\n0.423811 0.865143 0.472287 Ni\n0.848700 0.891145 0.097662 Ni\n0.351820 0.883036 0.107632 Ni\n0.648180 0.116964 0.892368 Ni\n0.151300 0.108855 0.902338 Ni\n0.576189 0.134857 0.527713 Ni\n0.939514 0.977040 0.874950 O\n0.443923 0.975251 0.886039 O\n0.134445 0.915489 0.601534 O\n0.532473 0.930157 0.614297 O\n0.789559 0.809201 0.743012 O\n0.068964 0.707480 0.843278 O\n0.276044 0.784122 0.345624 O\n0.442529 0.713351 0.840796 O\n0.650864 0.769919 0.064881 O\n0.720418 0.773179 0.384250 O\n0.126961 0.765318 0.079199 O\n0.236434 0.501271 0.998926 O\n0.226760 0.445785 0.760165 O\n0.040445 0.569663 0.353985 O\n0.411722 0.561782 0.200843 O\n0.316543 0.508078 0.481317 O\n0.683457 0.491922 0.518683 O\n0.588278 0.438218 0.799157 O\n0.959555 0.430337 0.646015 O\n0.773240 0.554215 0.239835 O\n0.763566 0.498729 0.001074 O\n0.873039 0.234682 0.920801 O\n0.279582 0.226821 0.615750 O\n0.349136 0.230081 0.935119 O\n0.557471 0.286649 0.159204 O\n0.723956 0.215878 0.654376 O\n0.931036 0.292520 0.156722 O\n0.210441 0.190799 0.256988 O\n0.467527 0.069843 0.385703 O\n0.865555 0.084511 0.398466 O\n0.556077 0.024749 0.113961 O\n0.060486 0.022960 0.125050 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.3297021288395707,
"density_atomic": 0.08810944709080101,
"volume": 612.8741217085429,
"volume_molar": 6.834841164981883,
"formula_full": "Li4 Si12 Ni6 O32",
"formula_reduced": "Li2Si6Ni3O16",
"formula_anonymous": "A2B3C6D16",
"energy": -408.92412956,
"energy_per_atom": -7.5726690659259255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.69412956,
"band_gap": 3.411,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997482,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:41.674000Z",
"spacegroup": 2
},
{
"id": "mp-770348",
"created_at": "2022-09-04T14:39:49.016341Z",
"structure_string": "Li8 V4 Si4 C4 O28\n1.0\n0.469001 6.399642 5.134917\n0.469553 -6.399763 5.135017\n7.831562 -0.000309 -5.002947\nLi V Si C O\n8 4 4 4 28\ndirect\n0.572916 0.321724 0.102331 Li\n0.072869 0.821344 0.102291 Li\n0.928596 0.176857 0.897665 Li\n0.428246 0.677241 0.897645 Li\n0.494677 0.044868 0.280525 Li\n0.995429 0.544448 0.280512 Li\n0.205638 0.254659 0.719568 Li\n0.705155 0.755193 0.719474 Li\n0.446588 0.690963 0.325684 V\n0.058937 0.803342 0.674217 V\n0.946433 0.190808 0.325610 V\n0.559294 0.303666 0.674441 V\n0.698384 0.449171 0.421910 Si\n0.198501 0.949305 0.421911 Si\n0.800778 0.051648 0.578088 Si\n0.300752 0.551547 0.578077 Si\n0.735915 0.985586 0.046544 C\n0.236186 0.485439 0.046670 C\n0.764563 0.513924 0.953563 C\n0.264380 0.013926 0.953254 C\n0.880440 0.114706 0.072801 O\n0.380538 0.614687 0.072848 O\n0.635312 0.369457 0.927213 O\n0.135280 0.869465 0.927085 O\n0.385520 0.110708 0.090220 O\n0.885682 0.610424 0.090611 O\n0.139641 0.364121 0.909745 O\n0.639192 0.864541 0.909494 O\n0.705926 0.991512 0.178923 O\n0.206196 0.491573 0.179120 O\n0.758687 0.544124 0.821266 O\n0.258281 0.043769 0.820752 O\n0.570018 0.520960 0.299488 O\n0.069682 0.020698 0.299418 O\n0.729455 0.180489 0.700615 O\n0.228977 0.679887 0.700445 O\n0.792228 0.350389 0.304246 O\n0.292110 0.850392 0.304034 O\n0.899337 0.957714 0.695816 O\n0.399828 0.457920 0.695869 O\n0.632249 0.905855 0.414814 O\n0.132442 0.405533 0.414765 O\n0.844286 0.617562 0.585241 O\n0.344479 0.117740 0.585182 O\n0.582428 0.302751 0.473766 O\n0.082805 0.802873 0.473983 O\n0.947302 0.167349 0.526152 O\n0.447178 0.667407 0.526109 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"V",
"Si",
"C",
"O"
],
"chemical_system": "C-Li-O-Si-V",
"density": 2.644733675285404,
"density_atomic": 0.08810965636361544,
"volume": 544.775703152344,
"volume_molar": 6.834824931273732,
"formula_full": "Li8 V4 Si4 C4 O28",
"formula_reduced": "Li2VSiCO7",
"formula_anonymous": "ABCD2E7",
"energy": -368.67835676,
"energy_per_atom": -7.680799099166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.64235676,
"band_gap": 1.8635,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9994472,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.122000Z",
"spacegroup": 4
},
{
"id": "mp-8184",
"created_at": "2022-09-04T14:40:11.440779Z",
"structure_string": "Li4 Zn2 Ge2 O8\n1.0\n5.501216 0.000000 0.000000\n0.000000 5.122283 0.000000\n0.000000 5.098867 6.444219\nLi Zn Ge O\n4 2 2 8\ndirect\n0.837250 0.501542 0.999864 Li\n0.671755 0.752855 0.248215 Li\n0.328245 0.752855 0.748215 Li\n0.162750 0.501542 0.499864 Li\n0.667357 0.247630 0.752054 Zn\n0.332643 0.247630 0.252054 Zn\n0.830329 0.996393 0.499610 Ge\n0.169671 0.996393 0.999610 Ge\n0.176732 0.647317 0.000468 O\n0.678816 0.881144 0.728017 O\n0.823268 0.647317 0.500468 O\n0.321184 0.881144 0.228017 O\n0.136791 0.109592 0.498902 O\n0.863209 0.109592 0.998902 O\n0.678052 0.337527 0.271869 O\n0.321948 0.337527 0.771869 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Zn",
"Ge",
"O"
],
"chemical_system": "Ge-Li-O-Zn",
"density": 3.9490870276404304,
"density_atomic": 0.08811045118491656,
"volume": 181.59026295780683,
"volume_molar": 6.834763276108292,
"formula_full": "Li4 Zn2 Ge2 O8",
"formula_reduced": "Li2ZnGeO4",
"formula_anonymous": "ABC2D4",
"energy": -94.59499193,
"energy_per_atom": -5.912186995625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.09899193,
"band_gap": 3.1053,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006798,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.882000Z",
"spacegroup": 7
},
{
"id": "mp-1313661",
"created_at": "2022-09-04T14:47:21.415919Z",
"structure_string": "Li6 Mn6 Te2 O16\n1.0\n3.484754 4.326523 2.643413\n7.073197 -4.511388 -2.756425\n-0.000042 3.269870 -5.352259\nLi Mn Te O\n6 6 2 16\ndirect\n0.760667 0.747717 0.261248 Li\n0.237962 0.252313 0.737449 Li\n0.996708 0.507642 0.503418 Li\n0.502894 0.992965 0.002947 Li\n0.262066 0.247678 0.237468 Li\n0.739147 0.752409 0.761282 Li\n0.756458 0.255501 0.249344 Mn\n0.245769 0.745564 0.750765 Mn\n0.999180 0.999026 0.499717 Mn\n0.500762 0.500873 0.999919 Mn\n0.254331 0.754341 0.250845 Mn\n0.743854 0.244609 0.749226 Mn\n0.000619 0.999859 0.999728 Te\n0.499365 0.500084 0.499670 Te\n0.513735 0.282951 0.003105 O\n0.011983 0.779693 0.497247 O\n0.986439 0.216912 0.503143 O\n0.488000 0.720159 0.997166 O\n0.291523 0.496556 0.258975 O\n0.759925 0.995081 0.796174 O\n0.495095 0.279648 0.499194 O\n0.995675 0.779224 0.000431 O\n0.791277 0.995551 0.239590 O\n0.259346 0.495868 0.703719 O\n0.240630 0.004035 0.203806 O\n0.708732 0.504438 0.739499 O\n0.004992 0.220302 0.999239 O\n0.504218 0.720717 0.500371 O\n0.740101 0.504935 0.296177 O\n0.208532 0.003346 0.759131 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Te",
"O"
],
"chemical_system": "Li-Mn-O-Te",
"density": 4.303806915400151,
"density_atomic": 0.0881104885162979,
"volume": 340.4815987877637,
"volume_molar": 6.834760380299195,
"formula_full": "Li6 Mn6 Te2 O16",
"formula_reduced": "Li3Mn3TeO8",
"formula_anonymous": "AB3C3D8",
"energy": -212.29688343,
"energy_per_atom": -7.076562781000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.29688343,
"band_gap": 0.4458000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.95e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.304000Z",
"spacegroup": 4
},
{
"id": "mp-756186",
"created_at": "2022-09-04T14:43:11.225163Z",
"structure_string": "V4 B4 O16\n1.0\n5.047005 0.000000 0.000000\n0.000000 5.036270 0.000000\n0.000000 3.881313 10.716200\nV B O\n4 4 16\ndirect\n0.742237 0.313450 0.073238 V\n0.757763 0.313450 0.573238 V\n0.242237 0.686550 0.426762 V\n0.257763 0.686550 0.926762 V\n0.528785 0.273243 0.328433 B\n0.028785 0.726757 0.171567 B\n0.971215 0.273243 0.828433 B\n0.471215 0.726757 0.671567 B\n0.345706 0.611438 0.782751 O\n0.946088 0.401311 0.919514 O\n0.446088 0.598689 0.580486 O\n0.450316 0.241601 0.026215 O\n0.845706 0.388562 0.717249 O\n0.392195 0.021566 0.355478 O\n0.892195 0.978434 0.144522 O\n0.950316 0.758399 0.473785 O\n0.049684 0.241601 0.526215 O\n0.107805 0.021566 0.855478 O\n0.607805 0.978434 0.644522 O\n0.154294 0.611438 0.282751 O\n0.549684 0.758399 0.973785 O\n0.553912 0.401311 0.419514 O\n0.053912 0.598689 0.080486 O\n0.654294 0.388562 0.217249 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"B",
"O"
],
"chemical_system": "B-O-V",
"density": 3.066435806112835,
"density_atomic": 0.08811050517954509,
"volume": 272.38522751736093,
"volume_molar": 6.834759087725721,
"formula_full": "V4 B4 O16",
"formula_reduced": "VBO4",
"formula_anonymous": "ABC4",
"energy": -200.45574396,
"energy_per_atom": -8.352322665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.66374396,
"band_gap": 2.0746,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.91e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.385000Z",
"spacegroup": 14
},
{
"id": "mp-1176493",
"created_at": "2022-09-04T14:46:12.524509Z",
"structure_string": "Mg1 Re1 O4\n1.0\n3.261559 -3.363600 0.000000\n3.261559 3.363600 0.000000\n0.000000 0.000000 3.103569\nMg Re O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Re\n0.216773 0.216773 0.500000 O\n0.688016 0.311984 0.000000 O\n0.311984 0.688016 0.000000 O\n0.783227 0.783227 0.500000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Mg",
"Re",
"O"
],
"chemical_system": "Mg-O-Re",
"density": 6.693999114680033,
"density_atomic": 0.08811102765772036,
"volume": 68.09590308386643,
"volume_molar": 6.834718559172696,
"formula_full": "Mg1 Re1 O4",
"formula_reduced": "MgReO4",
"formula_anonymous": "ABC4",
"energy": -48.01110396,
"energy_per_atom": -8.00185066,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.26310396,
"band_gap": 0.1714000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0017112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.908000Z",
"spacegroup": 65
},
{
"id": "mp-675402",
"created_at": "2022-09-04T14:42:00.217623Z",
"structure_string": "Cu1 Ag1 O2\n1.0\n2.932155 0.000000 0.000000\n1.222766 3.713995 0.000000\n1.429226 0.839984 4.168620\nCu Ag O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ag\n0.169186 0.337071 0.283552 O\n0.830814 0.662929 0.716448 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cu",
"Ag",
"O"
],
"chemical_system": "Ag-Cu-O",
"density": 7.440587967299107,
"density_atomic": 0.08811288972036652,
"volume": 45.396309356035516,
"volume_molar": 6.834574123163771,
"formula_full": "Cu1 Ag1 O2",
"formula_reduced": "CuAgO2",
"formula_anonymous": "ABC2",
"energy": -19.05961401,
"energy_per_atom": -4.7649035025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.68561401,
"band_gap": 0.1343999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.999000Z",
"spacegroup": 2
},
{
"id": "mp-1365501",
"created_at": "2022-09-04T14:44:27.524502Z",
"structure_string": "V16 Zn8 O32\n1.0\n3.038573 5.271560 0.000000\n-3.038573 5.271560 0.000000\n0.000000 3.243129 19.838462\nV Zn O\n16 8 32\ndirect\n0.376041 0.870528 0.874846 V\n0.249459 0.249459 0.748791 V\n0.870528 0.376041 0.874846 V\n0.347732 0.347732 0.467439 V\n0.123333 0.622765 0.625079 V\n0.902911 0.902911 0.781000 V\n0.098340 0.098340 0.218414 V\n0.622765 0.123333 0.625079 V\n0.874570 0.375222 0.375544 V\n0.649834 0.649834 0.534150 V\n0.375222 0.874570 0.375544 V\n0.124602 0.627951 0.125186 V\n0.627951 0.124602 0.125186 V\n0.401593 0.401593 0.282874 V\n0.502052 0.502052 0.998472 V\n0.154401 0.154401 0.030296 V\n0.847753 0.847753 0.968871 Zn\n0.375490 0.375490 0.874670 Zn\n0.599345 0.599345 0.717908 Zn\n0.124394 0.124394 0.625688 Zn\n0.874443 0.874443 0.375645 Zn\n0.000916 0.000916 0.500087 Zn\n0.627567 0.627567 0.124989 Zn\n0.748425 0.748425 0.250371 Zn\n0.684974 0.215112 0.935613 O\n0.566229 0.566229 0.819732 O\n0.215112 0.684974 0.935613 O\n0.674516 0.674516 0.937431 O\n0.072793 0.072793 0.811849 O\n0.431331 0.965919 0.685247 O\n0.540863 0.060789 0.814057 O\n0.315726 0.315726 0.565398 O\n0.965919 0.431331 0.685247 O\n0.182987 0.182987 0.931341 O\n0.423082 0.423082 0.685497 O\n0.060789 0.540863 0.814057 O\n0.184803 0.706795 0.434672 O\n0.814543 0.814543 0.569183 O\n0.294527 0.809938 0.566022 O\n0.070204 0.070204 0.317726 O\n0.706795 0.184803 0.434672 O\n0.933352 0.933352 0.683419 O\n0.183205 0.183205 0.433152 O\n0.809938 0.294527 0.566022 O\n0.566477 0.566477 0.316521 O\n0.940542 0.452969 0.184448 O\n0.044293 0.564928 0.315104 O\n0.817668 0.817668 0.070797 O\n0.452969 0.940542 0.184448 O\n0.679122 0.679122 0.433384 O\n0.935594 0.935594 0.182677 O\n0.564928 0.044293 0.315104 O\n0.324257 0.324257 0.062959 O\n0.793749 0.315818 0.062767 O\n0.433169 0.433169 0.182104 O\n0.315818 0.793749 0.062767 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"V",
"Zn",
"O"
],
"chemical_system": "O-V-Zn",
"density": 4.834464388161354,
"density_atomic": 0.08811324650283993,
"volume": 635.5457575631956,
"volume_molar": 6.8345464490471395,
"formula_full": "V16 Zn8 O32",
"formula_reduced": "V2ZnO4",
"formula_anonymous": "AB2C4",
"energy": -440.56072283,
"energy_per_atom": -7.867155764821428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.37672283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0057931,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.457000Z",
"spacegroup": 8
},
{
"id": "mp-1374068",
"created_at": "2022-09-04T14:43:00.734625Z",
"structure_string": "Al2 W3 O12\n1.0\n4.630138 0.000000 0.000000\n0.170763 5.492972 0.000000\n0.240222 0.385485 7.585878\nAl W O\n2 3 12\ndirect\n0.502258 0.154217 0.838152 Al\n0.497742 0.845783 0.161848 Al\n0.998427 0.353971 0.179015 W\n0.000000 0.000000 0.500000 W\n0.001573 0.646029 0.820985 W\n0.788452 0.052743 0.267738 O\n0.837711 0.688679 0.596859 O\n0.801573 0.365009 0.936301 O\n0.162289 0.311321 0.403141 O\n0.211548 0.947257 0.732262 O\n0.198427 0.634991 0.063699 O\n0.289939 0.840511 0.372667 O\n0.296769 0.435691 0.761491 O\n0.301689 0.135520 0.063872 O\n0.710061 0.159489 0.627333 O\n0.698311 0.864480 0.936128 O\n0.703231 0.564309 0.238509 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Al",
"W",
"O"
],
"chemical_system": "Al-O-W",
"density": 6.863718729048779,
"density_atomic": 0.08811335688390562,
"volume": 192.9332918549281,
"volume_molar": 6.834537887297285,
"formula_full": "Al2 W3 O12",
"formula_reduced": "Al2(WO4)3",
"formula_anonymous": "A2B3C12",
"energy": -146.57623091,
"energy_per_atom": -8.622131229999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.01823091,
"band_gap": 1.7529,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.312000Z",
"spacegroup": 2
}
]
}