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=1714",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=1712",
"results": [
{
"id": "mp-1227418",
"created_at": "2022-09-04T14:43:12.289981Z",
"structure_string": "Bi6 Sb2 Pt4\n1.0\n6.766590 0.000000 0.000000\n0.000000 6.764982 0.000000\n0.000000 0.129356 6.767056\nBi Sb Pt\n6 2 4\ndirect\n0.128486 0.120913 0.629719 Bi\n0.628486 0.879087 0.370281 Bi\n0.125186 0.874034 0.125279 Bi\n0.625186 0.125966 0.874721 Bi\n0.871406 0.380292 0.370804 Bi\n0.371406 0.619708 0.629196 Bi\n0.872350 0.622928 0.873368 Sb\n0.372350 0.377072 0.126632 Sb\n0.496066 0.252776 0.489864 Pt\n0.996066 0.747224 0.510136 Pt\n0.506506 0.737217 0.000479 Pt\n0.006506 0.262783 0.999521 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Bi",
"Sb",
"Pt"
],
"chemical_system": "Bi-Pt-Sb",
"density": 12.210028076676043,
"density_atomic": 0.03873869332143099,
"volume": 309.7678050323233,
"volume_molar": 15.545544373507393,
"formula_full": "Bi6 Sb2 Pt4",
"formula_reduced": "Bi3SbPt2",
"formula_anonymous": "AB2C3",
"energy": -59.75204822,
"energy_per_atom": -4.979337351666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.36804822,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.690000Z",
"spacegroup": 4
},
{
"id": "mp-1207539",
"created_at": "2022-09-04T14:43:12.467458Z",
"structure_string": "Zn4 P6 H20 C2 N6 O24\n1.0\n5.242386 0.000000 -0.015841\n0.000000 7.935015 0.000000\n-0.015886 0.000000 16.679837\nZn P H C N O\n4 6 20 2 6 24\ndirect\n0.303800 0.002757 0.079124 Zn\n0.696200 0.502757 0.920876 Zn\n0.299141 0.224899 0.414534 Zn\n0.700859 0.724899 0.585466 Zn\n0.204709 0.601311 0.499249 P\n0.795291 0.101311 0.500751 P\n0.046174 0.121758 0.246426 P\n0.953826 0.621758 0.753574 P\n0.196274 0.618953 0.010797 P\n0.803725 0.118953 0.989203 P\n0.144349 0.031997 0.830445 H\n0.855651 0.531997 0.169555 H\n0.782493 0.034399 0.338560 H\n0.217507 0.534399 0.661440 H\n0.180657 0.345036 0.041130 H\n0.819343 0.845036 0.958870 H\n0.317835 0.768320 0.230197 H\n0.682165 0.268320 0.769803 H\n0.898215 0.464969 0.306844 H\n0.101785 0.964969 0.693156 H\n0.597451 0.650077 0.136897 H\n0.402549 0.150077 0.863103 H\n0.333848 0.707554 0.329246 H\n0.666152 0.207554 0.670754 H\n0.174260 0.875894 0.461584 H\n0.825740 0.375894 0.538416 H\n0.773024 0.180851 0.148978 H\n0.226976 0.680851 0.851022 H\n0.332748 0.035642 0.626687 H\n0.667252 0.535642 0.373313 H\n0.383860 0.112595 0.742366 C\n0.616140 0.612595 0.257634 C\n0.392149 0.687946 0.271696 N\n0.607851 0.187946 0.728304 N\n0.253951 0.041025 0.682234 N\n0.746049 0.541025 0.317766 N\n0.288593 0.112153 0.816921 N\n0.711407 0.612153 0.183079 N\n0.314179 0.460085 0.448283 O\n0.685821 0.960085 0.551717 O\n0.223983 0.456678 0.065961 O\n0.776017 0.956678 0.934039 O\n0.646995 0.130968 0.421318 O\n0.353005 0.630968 0.578682 O\n0.081233 0.072334 0.480667 O\n0.918767 0.572334 0.519333 O\n0.223265 0.019757 0.193068 O\n0.776735 0.519757 0.806932 O\n0.654180 0.091122 0.068141 O\n0.345820 0.591122 0.931859 O\n0.304860 0.759118 0.063521 O\n0.695140 0.259118 0.936479 O\n0.235285 0.762148 0.442776 O\n0.764715 0.262148 0.557224 O\n0.118466 0.485605 0.707103 O\n0.881534 0.985605 0.292897 O\n0.088823 0.149903 0.010602 O\n0.911177 0.649903 0.989398 O\n0.173888 0.243695 0.304658 O\n0.826112 0.743695 0.695342 O\n0.861066 0.238251 0.195355 O\n0.138934 0.738251 0.804645 O\n",
"nsites": 62,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 2.296731944632172,
"density_atomic": 0.08935613793813092,
"volume": 693.8527271951707,
"volume_molar": 6.739481919159997,
"formula_full": "Zn4 P6 H20 C2 N6 O24",
"formula_reduced": "Zn2P3H10C(NO4)3",
"formula_anonymous": "AB2C3D3E10F12",
"energy": -393.14953996,
"energy_per_atom": -6.341121612258065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.49553996,
"band_gap": 4.3833,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.950000Z",
"spacegroup": 4
},
{
"id": "mp-7123",
"created_at": "2022-09-04T14:43:13.370036Z",
"structure_string": "K2 Sb2 P4 Se12\n1.0\n8.208081 0.000000 0.000000\n0.000000 7.042950 0.000000\n0.000000 0.301334 10.350914\nK Sb P Se\n2 2 4 12\ndirect\n0.662963 0.192771 0.991713 K\n0.162963 0.807229 0.008287 K\n0.947148 0.313554 0.514373 Sb\n0.447148 0.686446 0.485627 Sb\n0.152380 0.291692 0.798274 P\n0.652380 0.708308 0.201726 P\n0.860875 0.807296 0.329536 P\n0.360875 0.192704 0.670464 P\n0.055370 0.584911 0.328476 Se\n0.959419 0.081406 0.766294 Se\n0.555370 0.415089 0.671524 Se\n0.240576 0.323602 0.991540 Se\n0.577467 0.443673 0.312163 Se\n0.077467 0.556327 0.687837 Se\n0.742405 0.840559 0.526202 Se\n0.242405 0.159441 0.473798 Se\n0.453198 0.922125 0.749606 Se\n0.953198 0.077875 0.250394 Se\n0.740576 0.676398 0.008460 Se\n0.459419 0.918594 0.233706 Se\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Sb",
"P",
"Se"
],
"chemical_system": "K-P-Sb-Se",
"density": 3.866039764463122,
"density_atomic": 0.03342374094626824,
"volume": 598.3770647382606,
"volume_molar": 18.01755455704719,
"formula_full": "K2 Sb2 P4 Se12",
"formula_reduced": "KSb(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -86.97301423,
"energy_per_atom": -4.3486507115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.30901423,
"band_gap": 1.8059,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016158,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.867000Z",
"spacegroup": 4
},
{
"id": "mp-1100345",
"created_at": "2022-09-04T14:43:15.055683Z",
"structure_string": "Ca2 Sn2 S6\n1.0\n9.368545 0.000000 0.000000\n0.000000 4.133447 0.000000\n0.000000 0.000058 6.509038\nCa Sn S\n2 2 6\ndirect\n0.768667 0.991309 0.038142 Ca\n0.268667 0.008691 0.961858 Ca\n0.998483 0.501715 0.501872 Sn\n0.498483 0.498285 0.498128 Sn\n0.751458 0.493075 0.336012 S\n0.251458 0.506925 0.663988 S\n0.046717 0.001270 0.284977 S\n0.434675 0.506228 0.136304 S\n0.546717 0.998730 0.715023 S\n0.934675 0.493772 0.863696 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.3596109810195585,
"density_atomic": 0.03967333162119285,
"volume": 252.0584884446196,
"volume_molar": 15.179316971663328,
"formula_full": "Ca2 Sn2 S6",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -49.6440673,
"energy_per_atom": -4.96440673,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.6260673,
"band_gap": 0.3999999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.400000Z",
"spacegroup": 4
},
{
"id": "mp-781691",
"created_at": "2022-09-04T14:43:13.486119Z",
"structure_string": "Li12 Cr10 O24\n1.0\n8.796363 0.000000 0.000000\n0.000000 5.114820 0.000000\n0.000000 1.644877 9.700060\nLi Cr O\n12 10 24\ndirect\n0.236696 0.001409 0.758078 Li\n0.594325 0.996847 0.759871 Li\n0.094325 0.003153 0.240129 Li\n0.736696 0.998591 0.241922 Li\n0.412344 0.499651 0.759204 Li\n0.760782 0.506348 0.757340 Li\n0.751888 0.754937 0.991471 Li\n0.582271 0.502422 0.245304 Li\n0.260782 0.493652 0.242660 Li\n0.912344 0.500349 0.240796 Li\n0.082271 0.497578 0.754696 Li\n0.251888 0.245063 0.008529 Li\n0.581150 0.750005 0.496916 Cr\n0.081150 0.249995 0.503084 Cr\n0.415626 0.244905 0.499460 Cr\n0.750320 0.248881 0.503643 Cr\n0.250320 0.751119 0.496357 Cr\n0.915626 0.755095 0.500540 Cr\n0.922337 0.236510 0.995919 Cr\n0.422337 0.763490 0.004081 Cr\n0.075148 0.737914 0.995108 Cr\n0.575148 0.262086 0.004892 Cr\n0.586535 0.119799 0.394579 O\n0.244734 0.122247 0.391705 O\n0.915468 0.121280 0.391906 O\n0.745589 0.157713 0.893240 O\n0.070092 0.108919 0.890794 O\n0.415468 0.878720 0.608094 O\n0.744734 0.877753 0.608295 O\n0.086535 0.880201 0.605421 O\n0.430024 0.110376 0.889586 O\n0.930024 0.889624 0.110414 O\n0.570092 0.891081 0.109206 O\n0.245589 0.842287 0.106760 O\n0.081823 0.617817 0.389762 O\n0.415895 0.607238 0.391864 O\n0.749220 0.619510 0.386475 O\n0.246508 0.648126 0.885396 O\n0.249220 0.380490 0.613525 O\n0.915895 0.392762 0.608136 O\n0.581823 0.382183 0.610238 O\n0.932230 0.595852 0.888128 O\n0.568655 0.612322 0.890238 O\n0.068655 0.387678 0.109762 O\n0.432230 0.404148 0.111872 O\n0.746508 0.351874 0.114604 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.7563262613415938,
"density_atomic": 0.1054022576435571,
"volume": 436.42328948550596,
"volume_molar": 5.7134836526607495,
"formula_full": "Li12 Cr10 O24",
"formula_reduced": "Li6Cr5O12",
"formula_anonymous": "A5B6C12",
"energy": -341.30024508,
"energy_per_atom": -7.4195705452173915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.82224508,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9998323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.490000Z",
"spacegroup": 4
},
{
"id": "mp-705041",
"created_at": "2022-09-04T14:43:13.728932Z",
"structure_string": "Fe8 P12 C32 N12 Cl16 O32\n1.0\n16.974997 0.000000 0.000000\n0.000000 8.247626 0.000000\n0.000000 2.048338 15.591255\nFe P C N Cl O\n8 12 32 12 16 32\ndirect\n0.498044 0.899689 0.898942 Fe\n0.490438 0.361756 0.255098 Fe\n0.416082 0.689877 0.803117 Fe\n0.916082 0.310123 0.196883 Fe\n0.990438 0.638244 0.744902 Fe\n0.901326 0.604048 0.597724 Fe\n0.401326 0.395952 0.402276 Fe\n0.998044 0.100311 0.101058 Fe\n0.734478 0.952692 0.083541 P\n0.637990 0.646733 0.446775 P\n0.033970 0.580434 0.615805 P\n0.234478 0.047308 0.916459 P\n0.157002 0.683543 0.499084 P\n0.258385 0.785761 0.041604 P\n0.866821 0.159935 0.096907 P\n0.758385 0.214239 0.958396 P\n0.657002 0.316457 0.500916 P\n0.137990 0.353267 0.553225 P\n0.366821 0.840065 0.903093 P\n0.533970 0.419566 0.384195 P\n0.481936 0.579487 0.221533 C\n0.305032 0.357059 0.356574 C\n0.981936 0.420513 0.778467 C\n0.499030 0.021667 0.984177 C\n0.412886 0.180478 0.441870 C\n0.519367 0.722426 0.975419 C\n0.896684 0.564052 0.489752 C\n0.805032 0.642941 0.643426 C\n0.477216 0.082008 0.824665 C\n0.401794 0.862683 0.720682 C\n0.396684 0.435948 0.510248 C\n0.096035 0.117440 0.147010 C\n0.079745 0.640242 0.803687 C\n0.579745 0.359758 0.196313 C\n0.019367 0.277574 0.024581 C\n0.888487 0.386253 0.629561 C\n0.977216 0.917992 0.175335 C\n0.502485 0.617690 0.749911 C\n0.330071 0.599670 0.764366 C\n0.924986 0.483515 0.114061 C\n0.002485 0.382310 0.250089 C\n0.504624 0.146259 0.292504 C\n0.901794 0.137317 0.279318 C\n0.830071 0.400330 0.235634 C\n0.907716 0.679600 0.813335 C\n0.596035 0.882560 0.852990 C\n0.912886 0.819522 0.558130 C\n0.424986 0.516485 0.885939 C\n0.004624 0.853741 0.707496 C\n0.388487 0.613747 0.370439 C\n0.999030 0.978333 0.015823 C\n0.407716 0.320400 0.186665 C\n0.834041 0.264793 0.007820 N\n0.703852 0.066318 0.999667 N\n0.203852 0.933682 0.000333 N\n0.085986 0.722909 0.558213 N\n0.810572 0.003658 0.131785 N\n0.683666 0.501466 0.504179 N\n0.183666 0.498534 0.495821 N\n0.334041 0.735207 0.992180 N\n0.310572 0.996342 0.868215 N\n0.585986 0.277091 0.441787 N\n0.069752 0.395772 0.615254 N\n0.569752 0.604228 0.384746 N\n0.247600 0.277388 0.947364 Cl\n0.290486 0.828773 0.161214 Cl\n0.186283 0.590291 0.070315 Cl\n0.790486 0.171227 0.838786 Cl\n0.686283 0.409709 0.929685 Cl\n0.644018 0.917880 0.167100 Cl\n0.096414 0.194487 0.475302 Cl\n0.747600 0.722612 0.052636 Cl\n0.753766 0.188533 0.473092 Cl\n0.596414 0.805513 0.524698 Cl\n0.144018 0.082120 0.832900 Cl\n0.136594 0.787031 0.375921 Cl\n0.220922 0.212336 0.619395 Cl\n0.720922 0.787664 0.380605 Cl\n0.636594 0.212969 0.624079 Cl\n0.253766 0.811467 0.526908 Cl\n0.537546 0.615476 0.026787 O\n0.999207 0.901023 0.959386 O\n0.138174 0.642187 0.841708 O\n0.638174 0.357813 0.158292 O\n0.417192 0.045601 0.472365 O\n0.889798 0.033648 0.334791 O\n0.375861 0.752158 0.355134 O\n0.895500 0.535433 0.419443 O\n0.467347 0.204924 0.781391 O\n0.557671 0.569013 0.718318 O\n0.037546 0.384524 0.973213 O\n0.478606 0.717243 0.196035 O\n0.917192 0.954399 0.527635 O\n0.774638 0.458147 0.262408 O\n0.967347 0.795076 0.218609 O\n0.875861 0.247842 0.644866 O\n0.657429 0.868011 0.823183 O\n0.978606 0.282757 0.803965 O\n0.499207 0.098977 0.040614 O\n0.389798 0.966352 0.665209 O\n0.057671 0.430987 0.281682 O\n0.355376 0.294318 0.143316 O\n0.855376 0.705682 0.856684 O\n0.517141 0.009019 0.312967 O\n0.395500 0.464567 0.580557 O\n0.745134 0.668666 0.673839 O\n0.017141 0.990981 0.687033 O\n0.429898 0.398972 0.934535 O\n0.274638 0.541853 0.737592 O\n0.245134 0.331334 0.326161 O\n0.929898 0.601028 0.065465 O\n0.157429 0.131989 0.176817 O\n",
"nsites": 112,
"nelements": 6,
"elements": [
"Fe",
"P",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Fe-N-O-P",
"density": 1.8638570072061704,
"density_atomic": 0.05130955910009252,
"volume": 2182.829125105424,
"volume_molar": 11.736878791439745,
"formula_full": "Fe8 P12 C32 N12 Cl16 O32",
"formula_reduced": "Fe2P3C8N3(ClO2)4",
"formula_anonymous": "A2B3C3D4E8F8",
"energy": -793.8656536,
"energy_per_atom": -7.088086192857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -739.6776536,
"band_gap": 2.1143,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0559355,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.883000Z",
"spacegroup": 4
},
{
"id": "mp-1221159",
"created_at": "2022-09-04T14:43:14.911003Z",
"structure_string": "Na4 Mg12 Si16 O48\n1.0\n18.430041 0.000000 0.000000\n0.000000 5.286342 0.000000\n0.000000 2.206433 9.630060\nNa Mg Si O\n4 12 16 48\ndirect\n0.249468 0.943712 0.271611 Na\n0.749468 0.056288 0.728389 Na\n0.976649 0.520184 0.743191 Na\n0.476649 0.479816 0.256809 Na\n0.067180 0.013143 0.750499 Mg\n0.567180 0.986857 0.249501 Mg\n0.929985 0.986723 0.249478 Mg\n0.429985 0.013277 0.750522 Mg\n0.248056 0.013375 0.751372 Mg\n0.748056 0.986625 0.248628 Mg\n0.148029 0.513280 0.749455 Mg\n0.648029 0.486720 0.250545 Mg\n0.846996 0.487472 0.249230 Mg\n0.346996 0.512528 0.750770 Mg\n0.008696 0.487919 0.246063 Mg\n0.508696 0.512081 0.753937 Mg\n0.581991 0.204832 0.547239 Si\n0.081991 0.795168 0.452761 Si\n0.420898 0.797407 0.459716 Si\n0.920898 0.202593 0.540284 Si\n0.079433 0.232231 0.044033 Si\n0.579433 0.767769 0.955967 Si\n0.921301 0.776249 0.959553 Si\n0.421301 0.223751 0.040447 Si\n0.164195 0.741445 0.032223 Si\n0.664195 0.258555 0.967777 Si\n0.833719 0.267079 0.970650 Si\n0.333719 0.732921 0.029350 Si\n0.665540 0.710810 0.531048 Si\n0.165540 0.289190 0.468952 Si\n0.333716 0.290321 0.471848 Si\n0.833716 0.709679 0.528152 Si\n0.750148 0.741035 0.585657 O\n0.250148 0.258965 0.414343 O\n0.748340 0.373194 0.316629 O\n0.248340 0.626806 0.683371 O\n0.616997 0.905280 0.605356 O\n0.116997 0.094720 0.394644 O\n0.381452 0.087358 0.403989 O\n0.881452 0.912642 0.596011 O\n0.131594 0.971606 0.102705 O\n0.631594 0.028394 0.897295 O\n0.868088 0.034843 0.904785 O\n0.368088 0.965157 0.095215 O\n0.161346 0.814147 0.864682 O\n0.661346 0.185853 0.135318 O\n0.837420 0.186880 0.138469 O\n0.337420 0.813120 0.861531 O\n0.078244 0.289751 0.876104 O\n0.578244 0.710249 0.123896 O\n0.924654 0.705587 0.131476 O\n0.424654 0.294413 0.868524 O\n0.119932 0.474727 0.102676 O\n0.619932 0.525273 0.897324 O\n0.875450 0.540390 0.907367 O\n0.375450 0.459610 0.092633 O\n0.510127 0.242687 0.635495 O\n0.010127 0.757313 0.364505 O\n0.496306 0.782441 0.384995 O\n0.996306 0.217559 0.615005 O\n0.004101 0.216856 0.129289 O\n0.504101 0.783144 0.870711 O\n0.998502 0.804450 0.887453 O\n0.498502 0.195550 0.112547 O\n0.578443 0.262260 0.379143 O\n0.078443 0.737740 0.620857 O\n0.425020 0.729345 0.631433 O\n0.925020 0.270655 0.368567 O\n0.643018 0.406864 0.595465 O\n0.143018 0.593136 0.404535 O\n0.361081 0.590569 0.411015 O\n0.861081 0.409431 0.588985 O\n0.248235 0.394837 0.816683 O\n0.748235 0.605163 0.183317 O\n0.249274 0.707820 0.089673 O\n0.749274 0.292180 0.910327 O\n0.661129 0.791813 0.363735 O\n0.161129 0.208187 0.636265 O\n0.338346 0.209959 0.639411 O\n0.838346 0.790041 0.360589 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-Na-O-Si",
"density": 2.833469619821839,
"density_atomic": 0.08526669627565117,
"volume": 938.2326687241999,
"volume_molar": 7.062711495859477,
"formula_full": "Na4 Mg12 Si16 O48",
"formula_reduced": "NaMg3(SiO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -583.65126279,
"energy_per_atom": -7.295640784875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.33126279,
"band_gap": 3.2656,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.75e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.890000Z",
"spacegroup": 4
},
{
"id": "mp-760309",
"created_at": "2022-09-04T14:43:14.959593Z",
"structure_string": "Mn8 F28\n1.0\n5.209960 0.000000 0.000000\n0.000000 7.369539 0.000000\n0.000000 1.873638 12.933455\nMn F\n8 28\ndirect\n0.766186 0.974378 0.108991 Mn\n0.263558 0.921349 0.320499 Mn\n0.770027 0.578950 0.679771 Mn\n0.256289 0.525614 0.890058 Mn\n0.756289 0.474386 0.109942 Mn\n0.270027 0.421050 0.320229 Mn\n0.763558 0.078651 0.679501 Mn\n0.266186 0.025622 0.891009 Mn\n0.942878 0.996523 0.803662 F\n0.540122 0.945652 0.392606 F\n0.658104 0.829609 0.678836 F\n0.365246 0.777177 0.882862 F\n0.068639 0.843893 0.426553 F\n0.079030 0.946208 0.010356 F\n0.963536 0.890680 0.228417 F\n0.949931 0.592202 0.813988 F\n0.061657 0.645098 0.619269 F\n0.656187 0.727050 0.099167 F\n0.367644 0.675204 0.303251 F\n0.599469 0.565253 0.566371 F\n0.474511 0.508416 0.760940 F\n0.537960 0.458462 0.974354 F\n0.037960 0.541538 0.025646 F\n0.974511 0.491584 0.239060 F\n0.099469 0.434747 0.433629 F\n0.867644 0.324796 0.696749 F\n0.156187 0.272950 0.900833 F\n0.561657 0.354902 0.380731 F\n0.449931 0.407798 0.186012 F\n0.463536 0.109320 0.771583 F\n0.579030 0.053792 0.989644 F\n0.568639 0.156107 0.573447 F\n0.865246 0.222823 0.117138 F\n0.158104 0.170391 0.321164 F\n0.040122 0.054348 0.607394 F\n0.442878 0.003477 0.196338 F\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Mn",
"F"
],
"chemical_system": "F-Mn",
"density": 3.248512910776182,
"density_atomic": 0.07249586463737706,
"volume": 496.5800488079053,
"volume_molar": 8.306874868135766,
"formula_full": "Mn8 F28",
"formula_reduced": "Mn2F7",
"formula_anonymous": "A2B7",
"energy": -218.50692624,
"energy_per_atom": -6.06963684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.22692624,
"band_gap": 0.2655999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.998003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.248000Z",
"spacegroup": 4
},
{
"id": "mp-1042375",
"created_at": "2022-09-04T14:43:15.328898Z",
"structure_string": "Ca2 Cr4 O14\n1.0\n7.141682 0.000000 0.000000\n0.000000 6.903797 0.000000\n0.000000 2.679621 7.692637\nCa Cr O\n2 4 14\ndirect\n0.123879 0.123430 0.342493 Ca\n0.623879 0.876570 0.657507 Ca\n0.142691 0.897667 0.789129 Cr\n0.642691 0.102333 0.210871 Cr\n0.675039 0.327973 0.799888 Cr\n0.175039 0.672027 0.200112 Cr\n0.351202 0.619419 0.327689 O\n0.851202 0.380581 0.672311 O\n0.776867 0.062866 0.389765 O\n0.276867 0.937134 0.610235 O\n0.038740 0.468015 0.247686 O\n0.538740 0.531985 0.752314 O\n0.435014 0.183697 0.248305 O\n0.935014 0.816303 0.751695 O\n0.065919 0.875039 0.217640 O\n0.565919 0.124961 0.782360 O\n0.250061 0.729425 0.977141 O\n0.750061 0.270575 0.022859 O\n0.115531 0.110733 0.821829 O\n0.615531 0.889267 0.178171 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-O",
"density": 2.242163352862383,
"density_atomic": 0.052731027635519886,
"volume": 379.2833346287357,
"volume_molar": 11.420488145282144,
"formula_full": "Ca2 Cr4 O14",
"formula_reduced": "CaCr2O7",
"formula_anonymous": "AB2C7",
"energy": -151.93140623,
"energy_per_atom": -7.5965703115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.31740623,
"band_gap": 2.6242,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.02e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.117000Z",
"spacegroup": 4
},
{
"id": "mp-26719",
"created_at": "2022-09-04T14:43:15.304726Z",
"structure_string": "Li2 V2 P8 O24\n1.0\n13.734610 0.000000 0.000000\n0.000000 5.269031 0.000000\n0.000000 0.917719 7.205077\nLi V P O\n2 2 8 24\ndirect\n0.008162 0.381193 0.113809 Li\n0.508162 0.618807 0.886191 Li\n0.736431 0.514243 0.492969 V\n0.236431 0.485757 0.507031 V\n0.375930 0.003651 0.454242 P\n0.671537 0.861172 0.101576 P\n0.598344 0.030967 0.448822 P\n0.820032 0.220706 0.884709 P\n0.098344 0.969033 0.551178 P\n0.875930 0.996349 0.545758 P\n0.320032 0.779294 0.115291 P\n0.171537 0.138828 0.898424 P\n0.106001 0.968679 0.772260 O\n0.988833 0.064401 0.504842 O\n0.488833 0.935599 0.495158 O\n0.760845 0.049012 0.043366 O\n0.214732 0.364756 0.775567 O\n0.250047 0.611865 0.237518 O\n0.899675 0.344996 0.976790 O\n0.365235 0.994756 0.234907 O\n0.714732 0.635244 0.224433 O\n0.360416 0.275795 0.493625 O\n0.661383 0.829276 0.551413 O\n0.865235 0.005244 0.765093 O\n0.319944 0.793186 0.565450 O\n0.611805 0.814871 0.940089 O\n0.860416 0.724205 0.506375 O\n0.161383 0.170724 0.448587 O\n0.260845 0.950988 0.956634 O\n0.109798 0.696380 0.510394 O\n0.609798 0.303620 0.489606 O\n0.399675 0.655004 0.023210 O\n0.606001 0.031321 0.227740 O\n0.750047 0.388135 0.762482 O\n0.111805 0.185129 0.059911 O\n0.819944 0.206814 0.434550 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.380664664592737,
"density_atomic": 0.06904254451849184,
"volume": 521.4176309848781,
"volume_molar": 8.722362134824092,
"formula_full": "Li2 V2 P8 O24",
"formula_reduced": "LiV(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -278.87738064,
"energy_per_atom": -7.746593906666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.98938064,
"band_gap": 2.3085,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998742,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.072000Z",
"spacegroup": 4
},
{
"id": "mp-29203",
"created_at": "2022-09-04T14:43:15.743790Z",
"structure_string": "La6 Co6 O16\n1.0\n5.432514 0.000000 0.000000\n0.000000 5.655171 0.000000\n0.000000 0.075032 11.764397\nLa Co O\n6 6 16\ndirect\n0.249798 0.250992 0.498781 La\n0.749798 0.749008 0.501219 La\n0.255783 0.268443 0.188742 La\n0.755783 0.731557 0.811258 La\n0.252711 0.267125 0.807468 La\n0.752711 0.732875 0.192532 La\n0.250407 0.750225 0.664341 Co\n0.750407 0.249775 0.335659 Co\n0.250140 0.758026 0.332496 Co\n0.750140 0.241974 0.667504 Co\n0.298504 0.812102 0.002398 Co\n0.798504 0.187898 0.997602 Co\n0.007577 0.000892 0.306599 O\n0.507577 0.999108 0.693401 O\n0.495388 0.997623 0.307294 O\n0.995388 0.002377 0.692706 O\n0.249648 0.829965 0.491793 O\n0.749648 0.170035 0.508207 O\n0.007499 0.509348 0.355548 O\n0.507499 0.490652 0.644452 O\n0.497764 0.514243 0.355790 O\n0.997764 0.485757 0.644210 O\n0.230926 0.676608 0.853427 O\n0.730926 0.323392 0.146573 O\n0.169928 0.142529 0.999636 O\n0.669928 0.857471 0.000364 O\n0.740928 0.311794 0.841436 O\n0.240928 0.688206 0.158564 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"Co",
"O"
],
"chemical_system": "Co-La-O",
"density": 6.629883539084245,
"density_atomic": 0.07747146414269823,
"volume": 361.4234003429381,
"volume_molar": 7.77336639579645,
"formula_full": "La6 Co6 O16",
"formula_reduced": "La3Co3O8",
"formula_anonymous": "A3B3C8",
"energy": -223.03889019,
"energy_per_atom": -7.965674649642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.21889019,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9994675,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.313000Z",
"spacegroup": 4
},
{
"id": "mp-1211385",
"created_at": "2022-09-04T14:43:16.449553Z",
"structure_string": "La2 Zr2 F14\n1.0\n5.916565 0.000000 0.000000\n0.000000 6.392224 0.000000\n0.000000 1.775427 8.413647\nLa Zr F\n2 2 14\ndirect\n0.202946 0.656400 0.313073 La\n0.702946 0.343600 0.686927 La\n0.210870 0.813249 0.775487 Zr\n0.710870 0.186751 0.224513 Zr\n0.381478 0.444552 0.527914 F\n0.881478 0.555448 0.472086 F\n0.917591 0.928369 0.236457 F\n0.417591 0.071631 0.763543 F\n0.446925 0.975657 0.236291 F\n0.946925 0.024343 0.763709 F\n0.502860 0.443946 0.214294 F\n0.002860 0.556054 0.785706 F\n0.205030 0.758421 0.017199 F\n0.705030 0.241579 0.982801 F\n0.213226 0.857388 0.533146 F\n0.713226 0.142612 0.466854 F\n0.995435 0.372359 0.218735 F\n0.495435 0.627641 0.781265 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"Zr",
"F"
],
"chemical_system": "F-La-Zr",
"density": 3.7898437776357947,
"density_atomic": 0.056567448833095536,
"volume": 318.20420350066877,
"volume_molar": 10.645947243915067,
"formula_full": "La2 Zr2 F14",
"formula_reduced": "LaZrF7",
"formula_anonymous": "ABC7",
"energy": -130.15927906,
"energy_per_atom": -7.2310710588888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.69127906,
"band_gap": 6.031,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.55e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.808000Z",
"spacegroup": 4
}
]
}