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=11557",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=11555",
"results": [
{
"id": "mp-1177980",
"created_at": "2022-09-04T14:45:56.049977Z",
"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n8.938760 -0.127865 0.098508\n-0.153759 8.578136 0.065718\n3.662095 4.243084 6.114096\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.137380 0.737045 0.182649 Li\n0.158074 0.327588 0.940860 Li\n0.858427 0.925401 0.406780 Li\n0.860779 0.267284 0.812824 Li\n0.051130 0.348734 0.304568 Mn\n0.949100 0.651210 0.702004 Mn\n0.563594 0.852992 0.295135 V\n0.438386 0.146869 0.701704 V\n0.251389 0.035858 0.214319 P\n0.252985 0.452911 0.504193 P\n0.248391 0.751938 0.781800 P\n0.755557 0.253058 0.206764 P\n0.755126 0.543501 0.492442 P\n0.743395 0.970545 0.787209 P\n0.088925 0.839505 0.371912 O\n0.271679 0.120439 0.984914 O\n0.204715 0.170894 0.279858 O\n0.203605 0.492134 0.332616 O\n0.096628 0.429476 0.708472 O\n0.106479 0.785803 0.722632 O\n0.420313 0.994689 0.200755 O\n0.296775 0.263158 0.594205 O\n0.416297 0.618240 0.390668 O\n0.201987 0.539158 0.967611 O\n0.270380 0.881701 0.853314 O\n0.427631 0.806285 0.574098 O\n0.587061 0.191067 0.417765 O\n0.736040 0.115294 0.142115 O\n0.804482 0.461753 0.019824 O\n0.583633 0.382044 0.612954 O\n0.725242 0.742581 0.396546 O\n0.567443 0.004893 0.806121 O\n0.913069 0.217212 0.247922 O\n0.912704 0.554230 0.302842 O\n0.798338 0.507313 0.670583 O\n0.789465 0.844996 0.706422 O\n0.712961 0.886344 0.019479 O\n0.889892 0.171271 0.631953 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9026340650836246,
"density_atomic": 0.08207100256406624,
"volume": 463.0137175470283,
"volume_molar": 7.337720475997595,
"formula_full": "Li4 Mn2 V2 P6 O24",
"formula_reduced": "Li2MnV(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -294.04550221,
"energy_per_atom": -7.738039531842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.82150221,
"band_gap": 0.9885000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.701000Z",
"spacegroup": 1
},
{
"id": "mp-1323962",
"created_at": "2022-09-04T14:45:55.540802Z",
"structure_string": "Li14 V2 O8 F4\n1.0\n-5.526663 0.000000 0.000000\n2.693569 5.211127 0.000000\n-0.064922 -2.940036 -9.394146\nLi V O F\n14 2 8 4\ndirect\n0.032257 0.936951 0.764387 Li\n0.496066 0.390998 0.250531 Li\n0.543839 0.045851 0.616841 Li\n0.964560 0.453231 0.873510 Li\n0.031638 0.753916 0.546934 Li\n0.529171 0.310484 0.048809 Li\n0.978773 0.658165 0.318990 Li\n0.455827 0.705899 0.949182 Li\n0.957460 0.207064 0.451436 Li\n0.014855 0.526663 0.122984 Li\n0.494571 0.989153 0.383258 Li\n0.429251 0.530557 0.735062 Li\n0.028158 0.110217 0.252918 Li\n0.511770 0.840047 0.190085 Li\n0.028791 0.983235 0.009899 V\n0.493101 0.525060 0.472947 V\n0.296019 0.047782 0.195104 O\n0.158585 0.778534 0.956509 O\n0.688209 0.329351 0.449264 O\n0.734088 0.660252 0.116300 O\n0.247266 0.340303 0.898851 O\n0.345058 0.710494 0.542784 O\n0.219456 0.458267 0.305335 O\n0.782402 0.872830 0.381223 O\n0.226659 0.125673 0.607064 F\n0.790537 0.579518 0.692377 F\n0.816879 0.202787 0.060844 F\n0.704756 0.926719 0.806571 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.473725835200467,
"density_atomic": 0.1034918344196899,
"volume": 270.55274608865994,
"volume_molar": 5.8189525712516055,
"formula_full": "Li14 V2 O8 F4",
"formula_reduced": "Li7V(O2F)2",
"formula_anonymous": "AB2C4D7",
"energy": -142.08201399,
"energy_per_atom": -5.0743576425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.33801399,
"band_gap": 1.5278,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.505000Z",
"spacegroup": 1
},
{
"id": "mp-780681",
"created_at": "2022-09-04T14:45:55.646703Z",
"structure_string": "Li3 Fe9 Si6 O24\n1.0\n5.090274 0.000000 0.000000\n-0.006851 8.896273 0.000000\n-2.454319 -4.245964 12.594369\nLi Fe Si O\n3 9 6 24\ndirect\n0.627804 0.901067 0.308102 Li\n0.510201 0.262457 0.140098 Li\n0.290984 0.982517 0.644322 Li\n0.002658 0.020216 0.003724 Fe\n0.740198 0.730995 0.512848 Fe\n0.786137 0.263656 0.816702 Fe\n0.711763 0.524483 0.657200 Fe\n0.077446 0.760695 0.162049 Fe\n0.391723 0.489694 0.959717 Fe\n0.301806 0.739582 0.807251 Fe\n0.127717 0.162162 0.462028 Fe\n0.058113 0.436430 0.312780 Fe\n0.968029 0.385899 0.066115 Si\n0.526635 0.866960 0.062005 Si\n0.804227 0.893208 0.747768 Si\n0.592514 0.334063 0.403468 Si\n0.185720 0.805631 0.403349 Si\n0.246139 0.366010 0.716116 Si\n0.997344 0.646869 0.397725 O\n0.904353 0.292824 0.380618 O\n0.977423 0.950711 0.407113 O\n0.855000 0.403488 0.176587 O\n0.978101 0.850558 0.652692 O\n0.663116 0.020763 0.041750 O\n0.705266 0.828834 0.163074 O\n0.618106 0.499441 0.502171 O\n0.467237 0.182283 0.426986 O\n0.710435 0.357905 0.969593 O\n0.595814 0.741709 0.730374 O\n0.404706 0.360596 0.297716 O\n0.572562 0.398188 0.737787 O\n0.629509 0.046790 0.757908 O\n0.413727 0.853002 0.510421 O\n0.315837 0.770334 0.297756 O\n0.227100 0.918919 0.091170 O\n0.152717 0.230973 0.045649 O\n0.158799 0.539471 0.074132 O\n0.473649 0.712380 0.953132 O\n0.144373 0.213087 0.608000 O\n0.170026 0.331166 0.820398 O\n0.113384 0.527725 0.702220 O\n0.028616 0.909184 0.859498 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.1326081016699505,
"density_atomic": 0.07364166770382584,
"volume": 570.3292892403904,
"volume_molar": 8.177626807991391,
"formula_full": "Li3 Fe9 Si6 O24",
"formula_reduced": "LiFe3(SiO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -332.48538642999995,
"energy_per_atom": -7.9163187245238085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.69338643,
"band_gap": 0.6305999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.0000061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.518000Z",
"spacegroup": 1
},
{
"id": "mp-754087",
"created_at": "2022-09-04T14:45:55.735908Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n5.032249 0.000000 0.000000\n-0.061449 5.333610 0.000000\n-0.011054 -0.059995 6.639711\nLi Fe Si O\n3 2 2 8\ndirect\n0.500539 0.174350 0.006554 Li\n0.005299 0.814317 0.503026 Li\n0.996682 0.346162 0.760469 Li\n0.003661 0.817670 0.019213 Fe\n0.499633 0.174783 0.499525 Fe\n0.002081 0.324876 0.252621 Si\n0.513063 0.685779 0.752144 Si\n0.890345 0.194151 0.041326 O\n0.324803 0.266532 0.262907 O\n0.941102 0.621222 0.265999 O\n0.876943 0.183428 0.460280 O\n0.398227 0.843638 0.556072 O\n0.840932 0.686714 0.749309 O\n0.405785 0.385650 0.729774 O\n0.398835 0.820289 0.953459 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.950774904965468,
"density_atomic": 0.08417026679484442,
"volume": 178.21019905474242,
"volume_molar": 7.154712690501852,
"formula_full": "Li3 Fe2 Si2 O8",
"formula_reduced": "Li3Fe2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -110.82839981,
"energy_per_atom": -7.388559987333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.82039981,
"band_gap": 1.3468,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0012581,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.956000Z",
"spacegroup": 1
},
{
"id": "mp-1661592",
"created_at": "2022-09-04T14:45:55.747920Z",
"structure_string": "Li8 Mn6 Co6 Sb4 O32\n1.0\n-3.024106 5.144253 -0.023654\n0.124338 -0.016062 19.389173\n5.998002 -0.029850 0.036486\nLi Mn Co Sb O\n8 6 6 4 32\ndirect\n0.658140 0.451599 0.344398 Li\n0.659534 0.953457 0.329260 Li\n0.001948 0.494699 0.995823 Li\n0.999615 0.994439 0.005623 Li\n0.009255 0.244012 0.996279 Li\n0.004281 0.743677 0.009341 Li\n0.338874 0.202866 0.664096 Li\n0.336124 0.700723 0.679043 Li\n0.827333 0.606412 0.660705 Mn\n0.662225 0.356083 0.827630 Mn\n0.169546 0.358231 0.824488 Mn\n0.834806 0.106509 0.658764 Mn\n0.664238 0.856586 0.844771 Mn\n0.159832 0.857006 0.823159 Mn\n0.169032 0.356111 0.335483 Co\n0.181118 0.856475 0.344668 Co\n0.833792 0.107498 0.168740 Co\n0.828300 0.604607 0.172000 Co\n0.341999 0.106432 0.169869 Co\n0.340225 0.608079 0.170695 Co\n0.669078 0.243679 0.318509 Sb\n0.669789 0.742722 0.340771 Sb\n0.327221 0.493745 0.660072 Sb\n0.330543 0.993583 0.663807 Sb\n0.499875 0.170055 0.030335 O\n0.510005 0.676192 0.043091 O\n0.658006 0.057701 0.335308 O\n0.653667 0.555460 0.347483 O\n0.012461 0.149179 0.992519 O\n0.004140 0.649601 0.989150 O\n0.995448 0.400579 0.979147 O\n0.004833 0.898671 0.006384 O\n0.178474 0.049989 0.328505 O\n0.157323 0.543312 0.324408 O\n0.856527 0.297018 0.656465 O\n0.851517 0.795611 0.672888 O\n0.338512 0.307064 0.684433 O\n0.334334 0.808224 0.670180 O\n0.458602 0.425748 0.969299 O\n0.447269 0.923894 0.963810 O\n0.828426 0.295345 0.142036 O\n0.827221 0.795104 0.162522 O\n0.335120 0.298722 0.150019 O\n0.335732 0.796366 0.196253 O\n0.969745 0.174828 0.443668 O\n0.964513 0.669953 0.503097 O\n0.543161 0.177350 0.498107 O\n0.529520 0.670426 0.501937 O\n0.487951 0.423412 0.533252 O\n0.514713 0.925199 0.551055 O\n0.029588 0.421122 0.529788 O\n0.031514 0.924167 0.473668 O\n0.663160 0.047150 0.856817 O\n0.666108 0.548077 0.824052 O\n0.143321 0.043978 0.811636 O\n0.152967 0.549116 0.820690 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Li-Mn-O-Sb",
"density": 4.8377616127130025,
"density_atomic": 0.09388355768337675,
"volume": 596.4835737143725,
"volume_molar": 6.414478646313905,
"formula_full": "Li8 Mn6 Co6 Sb4 O32",
"formula_reduced": "Li4Mn3Co3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -393.15068945,
"energy_per_atom": -7.020548025892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.33068945,
"band_gap": 0.0123000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9858104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.572000Z",
"spacegroup": 1
},
{
"id": "mp-755958",
"created_at": "2022-09-04T14:45:55.785266Z",
"structure_string": "Fe6 O10 F2\n1.0\n5.541299 0.000000 0.000000\n1.663905 5.303047 0.000000\n2.287158 1.644167 6.628505\nFe O F\n6 10 2\ndirect\n0.319961 0.332827 0.172018 Fe\n0.658368 0.665422 0.332829 Fe\n0.341356 0.350881 0.669709 Fe\n0.669098 0.684397 0.828485 Fe\n0.989760 0.996382 0.489829 Fe\n0.021845 0.975324 0.009317 Fe\n0.345985 0.974804 0.334604 O\n0.027578 0.648060 0.668341 O\n0.768974 0.761662 0.041670 O\n0.433308 0.441082 0.371858 O\n0.235512 0.228214 0.959715 O\n0.570162 0.581685 0.623785 O\n0.884251 0.885440 0.298903 O\n0.643423 0.042594 0.663400 O\n0.962820 0.351495 0.339354 O\n0.319642 0.682382 0.997024 O\n0.102632 0.102224 0.703477 F\n0.705325 0.295127 0.995680 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.544364937401306,
"density_atomic": 0.09241018847701565,
"volume": 194.78371699757952,
"volume_molar": 6.516749786196825,
"formula_full": "Fe6 O10 F2",
"formula_reduced": "Fe3O5F",
"formula_anonymous": "AB3C5",
"energy": -131.67935447,
"energy_per_atom": -7.3155196927777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.34935447,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1067619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.538000Z",
"spacegroup": 1
},
{
"id": "mp-1174953",
"created_at": "2022-09-04T14:45:55.801763Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-5.858875 0.000000 0.000000\n-0.212340 -5.903571 0.000000\n1.612714 1.462837 6.059133\nLi Mn Co O\n7 2 3 12\ndirect\n0.165463 0.164226 0.659448 Li\n0.830337 0.335391 0.346425 Li\n0.504677 0.495458 0.994070 Li\n0.165534 0.665362 0.661091 Li\n0.828335 0.842415 0.349718 Li\n0.498987 0.999736 0.991054 Li\n0.665969 0.167322 0.665205 Li\n0.993025 0.998200 0.000863 Mn\n0.996069 0.496413 0.994733 Mn\n0.342103 0.335786 0.334233 Co\n0.665483 0.667210 0.664866 Co\n0.339012 0.838428 0.340303 Co\n0.904633 0.904819 0.686531 O\n0.539187 0.068827 0.323663 O\n0.246881 0.267966 0.011125 O\n0.912814 0.432284 0.682337 O\n0.582272 0.610392 0.350199 O\n0.232007 0.742875 0.017472 O\n0.431489 0.427328 0.639584 O\n0.116637 0.590152 0.319423 O\n0.750998 0.723891 0.986656 O\n0.421613 0.896777 0.643787 O\n0.085994 0.063494 0.325521 O\n0.780483 0.265247 0.011693 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.177636866424328,
"density_atomic": 0.11451746694507121,
"volume": 209.57501628560908,
"volume_molar": 5.2587093660467925,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.80784295,
"energy_per_atom": -6.575326789583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.31384295,
"band_gap": 0.2772999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.179000Z",
"spacegroup": 1
},
{
"id": "mp-1245300",
"created_at": "2022-09-04T14:45:55.907977Z",
"structure_string": "Zn50 S50\n1.0\n14.173540 -0.125180 -1.117208\n-0.175867 12.720297 -0.625824\n-1.084199 -0.656138 13.630654\nZn S\n50 50\ndirect\n0.764807 0.884174 0.145733 Zn\n0.500243 0.362760 0.471527 Zn\n0.389913 0.045494 0.535395 Zn\n0.993628 0.493445 0.989219 Zn\n0.218430 0.188847 0.558545 Zn\n0.857652 0.674510 0.922367 Zn\n0.749514 0.501559 0.060077 Zn\n0.123691 0.669455 0.446565 Zn\n0.915639 0.580096 0.501708 Zn\n0.186402 0.324559 0.009273 Zn\n0.341328 0.051378 0.276736 Zn\n0.250035 0.579452 0.101231 Zn\n0.570831 0.915019 0.277260 Zn\n0.896560 0.064747 0.211309 Zn\n0.990728 0.100853 0.772602 Zn\n0.381238 0.739145 0.545795 Zn\n0.175329 0.950609 0.722106 Zn\n0.511089 0.550416 0.709750 Zn\n0.875393 0.235808 0.017479 Zn\n0.773270 0.989197 0.946796 Zn\n0.991995 0.083408 0.478712 Zn\n0.897107 0.742716 0.344916 Zn\n0.308988 0.648258 0.905156 Zn\n0.550010 0.170215 0.960042 Zn\n0.557745 0.880030 0.965603 Zn\n0.902255 0.265847 0.537890 Zn\n0.701120 0.148805 0.169457 Zn\n0.025186 0.642462 0.194248 Zn\n0.246953 0.634475 0.715824 Zn\n0.800465 0.014799 0.624608 Zn\n0.089599 0.013335 0.007427 Zn\n0.784815 0.864993 0.717720 Zn\n0.793285 0.567168 0.695538 Zn\n0.408031 0.299111 0.160807 Zn\n0.271650 0.461743 0.543377 Zn\n0.452526 0.441383 0.956679 Zn\n0.533367 0.483149 0.318549 Zn\n0.186537 0.511348 0.827147 Zn\n0.342451 0.974988 0.729323 Zn\n0.733585 0.179209 0.771885 Zn\n0.031500 0.422144 0.613298 Zn\n0.185789 0.878681 0.077471 Zn\n0.033417 0.314789 0.435335 Zn\n0.985639 0.785303 0.650170 Zn\n0.147441 0.951945 0.327068 Zn\n0.676340 0.623432 0.170403 Zn\n0.488357 0.254770 0.717189 Zn\n0.565359 0.991084 0.751804 Zn\n0.239163 0.455773 0.315187 Zn\n0.569745 0.206138 0.302157 Zn\n0.287057 0.732550 0.049726 S\n0.867816 0.452795 0.595438 S\n0.998576 0.673721 0.026077 S\n0.669815 0.518009 0.772702 S\n0.475470 0.615491 0.920708 S\n0.846878 0.229742 0.179637 S\n0.470248 0.010313 0.883534 S\n0.820604 0.096567 0.469660 S\n0.852172 0.405252 0.974012 S\n0.701324 0.612273 0.910208 S\n0.192787 0.332927 0.421542 S\n0.402808 0.679984 0.702288 S\n0.537931 0.324275 0.880255 S\n0.722993 0.156649 0.933310 S\n0.751801 0.778537 0.259852 S\n0.326030 0.139549 0.129601 S\n0.141088 0.505864 0.179417 S\n0.566032 0.256218 0.133625 S\n0.990136 0.141312 0.941370 S\n0.437942 0.401046 0.610128 S\n0.280415 0.609175 0.448448 S\n0.089797 0.402801 0.891342 S\n0.449547 0.902489 0.603493 S\n0.092927 0.114265 0.623084 S\n0.184216 0.183440 0.097468 S\n0.866421 0.192010 0.692029 S\n0.336867 0.421109 0.052387 S\n0.595253 0.644664 0.322126 S\n0.187977 0.413843 0.670097 S\n0.394101 0.389072 0.317460 S\n0.108185 0.675127 0.615456 S\n0.905283 0.556851 0.268613 S\n0.264250 0.081638 0.424964 S\n0.502178 0.063083 0.353681 S\n0.057703 0.779367 0.330864 S\n0.350087 0.155462 0.676615 S\n0.262190 0.888133 0.242902 S\n0.537876 0.723817 0.039108 S\n0.867727 0.746796 0.510317 S\n0.598844 0.132871 0.663229 S\n0.623123 0.974700 0.126528 S\n0.875896 0.715858 0.762228 S\n0.883308 0.935624 0.069833 S\n0.031992 0.079924 0.326109 S\n0.006788 0.509712 0.385280 S\n0.756624 0.046544 0.323361 S\n0.671783 0.875269 0.832110 S\n0.030389 0.923687 0.770597 S\n0.494988 0.762254 0.312238 S\n0.632434 0.358725 0.400206 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3225763400308295,
"density_atomic": 0.04105509656406009,
"volume": 2435.7511824132616,
"volume_molar": 14.668436476829099,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -335.85392366,
"energy_per_atom": -3.3585392366000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.70392366,
"band_gap": 1.1409,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.723000Z",
"spacegroup": 1
},
{
"id": "mp-1358658",
"created_at": "2022-09-04T14:45:55.840432Z",
"structure_string": "Na16 Cd8 O16\n1.0\n9.388089 0.000000 0.000000\n-3.105371 8.874043 0.000000\n-3.118116 -4.445894 7.684281\nNa Cd O\n16 8 16\ndirect\n0.034815 0.266600 0.455319 Na\n0.233546 0.723973 0.732302 Na\n0.227489 0.489181 0.047418 Na\n0.011169 0.741498 0.034405 Na\n0.225182 0.761533 0.225180 Na\n0.043023 0.033869 0.229817 Na\n0.279709 0.047238 0.466773 Na\n0.728766 0.778619 0.257245 Na\n0.529512 0.987532 0.232742 Na\n0.499898 0.542873 0.736272 Na\n0.489928 0.450274 0.278348 Na\n0.450090 0.224686 0.008696 Na\n0.277976 0.228349 0.737455 Na\n0.732160 0.948638 0.535273 Na\n0.966261 0.969967 0.766796 Na\n0.775334 0.240175 0.773528 Na\n0.264943 0.535138 0.505118 Cd\n0.542004 0.764066 0.996678 Cd\n0.456100 0.004696 0.768039 Cd\n0.001335 0.260972 0.961350 Cd\n0.768064 0.512942 0.953680 Cd\n0.730168 0.468845 0.486824 Cd\n0.753389 0.262885 0.277007 Cd\n0.971612 0.737657 0.542637 Cd\n0.041855 0.264066 0.713661 O\n0.225750 0.967933 0.749849 O\n0.983219 0.488324 0.005526 O\n0.288942 0.536653 0.253773 O\n0.242544 0.769926 0.471779 O\n0.244377 0.283666 0.967936 O\n0.470245 0.758075 0.792315 O\n0.503664 0.995727 0.988474 O\n0.546142 0.256064 0.207659 O\n0.747603 0.714383 0.024895 O\n0.739665 0.225060 0.529889 O\n0.727125 0.477707 0.744377 O\n0.501842 0.504400 0.499784 O\n0.788839 0.047547 0.239122 O\n0.953383 0.735499 0.299534 O\n0.002333 0.992767 0.502523 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Na",
"Cd",
"O"
],
"chemical_system": "Cd-Na-O",
"density": 3.9507517831583536,
"density_atomic": 0.06248244658595921,
"volume": 640.1797974567249,
"volume_molar": 9.638132129981718,
"formula_full": "Na16 Cd8 O16",
"formula_reduced": "Na2CdO2",
"formula_anonymous": "AB2C2",
"energy": -114.80423417,
"energy_per_atom": -2.87010585425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.81223417,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.009254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.065000Z",
"spacegroup": 1
},
{
"id": "mp-1104356",
"created_at": "2022-09-04T14:45:55.908591Z",
"structure_string": "Na2 Mn1 P2 O7 F3\n1.0\n4.595635 0.078716 -0.695266\n-2.027551 5.625294 -1.464291\n0.204964 -0.120966 7.970424\nNa Mn P O F\n2 1 2 7 3\ndirect\n0.849229 0.115825 0.338132 Na\n0.249301 0.829497 0.927012 Na\n0.555367 0.480300 0.154037 Mn\n0.916260 0.243904 0.879264 P\n0.196160 0.714273 0.439862 P\n0.213498 0.455827 0.971777 O\n0.669173 0.234525 0.994914 O\n0.445134 0.720761 0.323941 O\n0.296926 0.669276 0.613427 O\n0.891980 0.508490 0.336646 O\n0.945894 0.005129 0.809696 O\n0.164759 0.962819 0.481607 O\n0.319197 0.228108 0.216567 F\n0.786278 0.732752 0.090934 F\n0.790043 0.326115 0.720783 F\n",
"nsites": 15,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Mn-Na-O-P",
"density": 2.660643390708228,
"density_atomic": 0.07242341569744482,
"volume": 207.11533494448562,
"volume_molar": 8.315184670601594,
"formula_full": "Na2 Mn1 P2 O7 F3",
"formula_reduced": "Na2MnP2O7F3",
"formula_anonymous": "AB2C2D3E7",
"energy": -100.01078373,
"energy_per_atom": -6.667385582,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.14778373,
"band_gap": 0.2659999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001433,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.695000Z",
"spacegroup": 1
},
{
"id": "mp-1234234",
"created_at": "2022-09-04T14:45:55.884268Z",
"structure_string": "Sr6 Mg1 Te8 O22\n1.0\n7.664817 -0.019291 -2.468630\n-2.855415 8.823996 -1.593473\n0.086996 -0.280921 9.595844\nSr Mg Te O\n6 1 8 22\ndirect\n0.281888 0.045936 0.151476 Sr\n0.772031 0.966926 0.883884 Sr\n0.828615 0.068860 0.304524 Sr\n0.100349 0.937777 0.640807 Sr\n0.305450 0.505821 0.614364 Sr\n0.701281 0.484451 0.384054 Sr\n0.387134 0.864124 0.864775 Mg\n0.079898 0.363293 0.206309 Te\n0.925184 0.644411 0.790309 Te\n0.049633 0.276092 0.785718 Te\n0.953217 0.716399 0.198603 Te\n0.502083 0.722708 0.096459 Te\n0.537386 0.290550 0.954050 Te\n0.474229 0.804079 0.472096 Te\n0.544051 0.207672 0.571011 Te\n0.998737 0.533818 0.647005 O\n0.004365 0.463383 0.354681 O\n0.412082 0.589595 0.392898 O\n0.601276 0.422593 0.631697 O\n0.849204 0.202042 0.097452 O\n0.140030 0.822169 0.869863 O\n0.745368 0.171454 0.712957 O\n0.296701 0.861446 0.334281 O\n0.367661 0.798058 0.628999 O\n0.614211 0.193877 0.399818 O\n0.029477 0.174030 0.587859 O\n0.928576 0.813125 0.379106 O\n0.474054 0.287452 0.125715 O\n0.524919 0.714385 0.892529 O\n0.507798 0.939726 0.094130 O\n0.432742 0.075196 0.840674 O\n0.939307 0.882062 0.110317 O\n0.060139 0.112126 0.870976 O\n0.189246 0.246022 0.322410 O\n0.796937 0.748430 0.667175 O\n0.703645 0.569419 0.120004 O\n0.332762 0.351922 0.834349 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Te",
"O"
],
"chemical_system": "Mg-O-Sr-Te",
"density": 4.9504983619303955,
"density_atomic": 0.05736734740164815,
"volume": 644.9661989938373,
"volume_molar": 10.497506042656916,
"formula_full": "Sr6 Mg1 Te8 O22",
"formula_reduced": "Sr6Mg(Te4O11)2",
"formula_anonymous": "AB6C8D22",
"energy": -226.72194116,
"energy_per_atom": -6.127620031351351,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.60794116,
"band_gap": 1.1464999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.056000Z",
"spacegroup": 1
},
{
"id": "mp-1446650",
"created_at": "2022-09-04T14:45:55.912930Z",
"structure_string": "Li1 V1 Fe1 P2 O8 F2\n1.0\n5.161550 0.000000 0.000000\n-0.700498 5.301826 0.000000\n-2.004871 -2.757036 6.553743\nLi V Fe P O F\n1 1 1 2 8 2\ndirect\n0.744714 0.387205 0.180076 Li\n0.003982 0.003856 0.995077 V\n0.000561 0.994332 0.505732 Fe\n0.676196 0.357323 0.759339 P\n0.320102 0.644809 0.239701 P\n0.356337 0.221000 0.911530 O\n0.751846 0.217536 0.604355 O\n0.696647 0.657407 0.663737 O\n0.118701 0.670794 0.122844 O\n0.847100 0.311852 0.899858 O\n0.315022 0.344451 0.335170 O\n0.259379 0.794955 0.388334 O\n0.640145 0.767583 0.084796 O\n0.878425 0.066817 0.256729 F\n0.120644 0.944654 0.741316 F\n",
"nsites": 15,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.163422172948655,
"density_atomic": 0.08363657561463679,
"volume": 179.34737152694868,
"volume_molar": 7.200367441808674,
"formula_full": "Li1 V1 Fe1 P2 O8 F2",
"formula_reduced": "LiVFeP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -77.17682926,
"energy_per_atom": -5.145121950666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.80082926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9075827,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.146000Z",
"spacegroup": 1
}
]
}