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=is_gap_direct&page=25",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=23",
"results": [
{
"id": "mp-1221062",
"created_at": "2022-09-04T14:39:06.897513Z",
"structure_string": "Na1 Nd3 Ti3 Mn1 O12\n1.0\n5.499195 0.000000 0.000000\n0.012090 5.656948 0.000000\n0.032851 0.017159 7.885426\nNa Nd Ti Mn O\n1 3 3 1 12\ndirect\n0.497258 0.481868 0.249795 Na\n0.017041 0.949638 0.241615 Nd\n0.512514 0.550893 0.762916 Nd\n0.988599 0.051298 0.754506 Nd\n0.498357 0.021090 0.503802 Ti\n0.009893 0.511686 0.491451 Ti\n0.503607 0.004210 0.016336 Ti\n0.004033 0.495806 0.006750 Mn\n0.587411 0.023113 0.253804 O\n0.916462 0.518494 0.266886 O\n0.413663 0.971889 0.738663 O\n0.093895 0.472249 0.734175 O\n0.784599 0.804147 0.952892 O\n0.707510 0.272940 0.555983 O\n0.203987 0.197230 0.459679 O\n0.311249 0.720506 0.039027 O\n0.204607 0.177011 0.030355 O\n0.270076 0.723721 0.453331 O\n0.776420 0.780696 0.549060 O\n0.698819 0.271513 0.938975 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-Na-Nd-O-Ti",
"density": 5.728489056433703,
"density_atomic": 0.0815311425869986,
"volume": 245.30503762606793,
"volume_molar": 7.386307328606387,
"formula_full": "Na1 Nd3 Ti3 Mn1 O12",
"formula_reduced": "NaNd3Ti3MnO12",
"formula_anonymous": "ABC3D3E12",
"energy": -175.88603215,
"energy_per_atom": -8.7943016075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.97403215,
"band_gap": 1.0561999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0172513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.519000Z",
"spacegroup": 1
},
{
"id": "mp-778247",
"created_at": "2022-09-04T14:39:06.988823Z",
"structure_string": "Fe10 O6 F14\n1.0\n4.808516 0.000000 0.000000\n0.053266 4.814237 0.000000\n0.057743 0.034619 15.615116\nFe O F\n10 6 14\ndirect\n0.995984 0.002353 0.998893 Fe\n0.038219 0.977371 0.193560 Fe\n0.962922 0.036905 0.399849 Fe\n0.021265 0.959029 0.606177 Fe\n0.976740 0.982215 0.801704 Fe\n0.463662 0.471908 0.105290 Fe\n0.492720 0.500170 0.500033 Fe\n0.499955 0.506739 0.299678 Fe\n0.517835 0.525216 0.694229 Fe\n0.525457 0.527104 0.900458 Fe\n0.821982 0.814466 0.701474 O\n0.817286 0.826274 0.902787 O\n0.308231 0.690896 0.209296 O\n0.305575 0.688758 0.590345 O\n0.665507 0.334123 0.399649 O\n0.178283 0.169532 0.096326 O\n0.798479 0.788754 0.100913 F\n0.802795 0.806245 0.294635 F\n0.799600 0.800135 0.503958 F\n0.291400 0.701442 0.000335 F\n0.284199 0.716394 0.399893 F\n0.298817 0.710826 0.799948 F\n0.699638 0.298629 0.002369 F\n0.713971 0.284875 0.209534 F\n0.714735 0.282705 0.590086 F\n0.705574 0.301937 0.798397 F\n0.194365 0.195276 0.505462 F\n0.198946 0.199554 0.295483 F\n0.200428 0.206177 0.898184 F\n0.205433 0.193990 0.701056 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.228178429797847,
"density_atomic": 0.08299224411386576,
"volume": 361.4795613773241,
"volume_molar": 7.25626933492435,
"formula_full": "Fe10 O6 F14",
"formula_reduced": "Fe5O3F7",
"formula_anonymous": "A3B5C7",
"energy": -207.94997941,
"energy_per_atom": -6.931665980333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.79997941,
"band_gap": 0.8992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0000151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.394000Z",
"spacegroup": 1
},
{
"id": "mp-1220961",
"created_at": "2022-09-04T14:39:07.741855Z",
"structure_string": "Na4 Pd4 F12\n1.0\n-0.018599 -0.045756 -6.797827\n-0.001625 -6.902732 -0.046276\n-6.354800 -3.438625 2.077338\nNa Pd F\n4 4 12\ndirect\n0.504636 0.759721 0.001785 Na\n0.495364 0.240279 0.998215 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.522849 0.739828 0.530579 Pd\n0.477151 0.260172 0.469421 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.828293 0.720534 0.573007 F\n0.171707 0.279466 0.426993 F\n0.600664 0.577886 0.842943 F\n0.399336 0.422114 0.157057 F\n0.461602 0.890289 0.220957 F\n0.538398 0.109711 0.779043 F\n0.112089 0.864628 0.847838 F\n0.115883 0.279291 0.865847 F\n0.887911 0.135372 0.152162 F\n0.884117 0.720709 0.134153 F\n0.220469 0.753224 0.508325 F\n0.779531 0.246776 0.491675 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Pd",
"F"
],
"chemical_system": "F-Na-Pd",
"density": 4.149121126636216,
"density_atomic": 0.06702232851734415,
"volume": 298.4080147979993,
"volume_molar": 8.985275345128574,
"formula_full": "Na4 Pd4 F12",
"formula_reduced": "NaPdF3",
"formula_anonymous": "ABC3",
"energy": -90.84205286,
"energy_per_atom": -4.542102643,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.29805286,
"band_gap": 0.2924,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9994608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.973000Z",
"spacegroup": 2
},
{
"id": "mp-851109",
"created_at": "2022-09-04T14:39:07.752177Z",
"structure_string": "Sr18 La10 Br66\n1.0\n11.976373 0.000000 0.000000\n-3.932934 11.355966 0.000000\n-3.983597 -5.399476 21.839391\nSr La Br\n18 10 66\ndirect\n0.922364 0.248174 0.929718 Sr\n0.319290 0.089152 0.968858 Sr\n0.473843 0.020637 0.193688 Sr\n0.867455 0.265793 0.338086 Sr\n0.244896 0.132975 0.378309 Sr\n0.681498 0.402112 0.540053 Sr\n0.071673 0.245965 0.563234 Sr\n0.761287 0.354692 0.120750 Sr\n0.133825 0.221281 0.157697 Sr\n0.866175 0.778719 0.842303 Sr\n0.238713 0.645308 0.879250 Sr\n0.928327 0.754035 0.436766 Sr\n0.318502 0.597888 0.459947 Sr\n0.755104 0.867025 0.621691 Sr\n0.132545 0.734207 0.661914 Sr\n0.526157 0.979363 0.806312 Sr\n0.680710 0.910848 0.031142 Sr\n0.077636 0.751826 0.070282 Sr\n0.380490 0.044358 0.586000 La\n0.178065 0.140124 0.765467 La\n0.857064 0.352739 0.733807 La\n0.627171 0.456096 0.926963 La\n0.463464 0.539997 0.686362 La\n0.536536 0.460003 0.313638 La\n0.372829 0.543904 0.073037 La\n0.142936 0.647261 0.266193 La\n0.821935 0.859876 0.234533 La\n0.619510 0.955642 0.414000 La\n0.771435 0.138464 0.787120 Br\n0.944633 0.148983 0.672227 Br\n0.624385 0.204678 0.918304 Br\n0.737896 0.046664 0.193541 Br\n0.156452 0.008802 0.635795 Br\n0.058822 0.072430 0.876131 Br\n0.655423 0.186582 0.624651 Br\n0.446944 0.185792 0.739696 Br\n0.813206 0.226586 0.476462 Br\n0.587247 0.118928 0.335208 Br\n0.477279 0.121608 0.471314 Br\n0.154082 0.040756 0.485811 Br\n0.355317 0.293778 0.883782 Br\n0.886625 0.183854 0.060305 Br\n0.823905 0.458606 0.857488 Br\n0.555059 0.106031 0.072255 Br\n0.948577 0.433623 0.625190 Br\n0.244524 0.039239 0.093442 Br\n0.394484 0.303896 0.587888 Br\n0.976587 0.373072 0.223826 Br\n0.345295 0.202210 0.262977 Br\n0.659458 0.314832 0.237777 Br\n0.036730 0.124299 0.275781 Br\n0.245451 0.357555 0.708309 Br\n0.706947 0.503041 0.690298 Br\n0.079999 0.357557 0.825207 Br\n0.756037 0.465244 0.408532 Br\n0.573969 0.566496 0.821269 Br\n0.447167 0.391090 0.426621 Br\n0.803695 0.719620 0.970853 Br\n0.468956 0.614098 0.961728 Br\n0.122760 0.318769 0.436864 Br\n0.143680 0.530807 0.980887 Br\n0.856320 0.469193 0.019113 Br\n0.877240 0.681231 0.563136 Br\n0.531044 0.385902 0.038272 Br\n0.196305 0.280380 0.029147 Br\n0.552833 0.608910 0.573379 Br\n0.426031 0.433504 0.178731 Br\n0.243963 0.534756 0.591468 Br\n0.920001 0.642443 0.174793 Br\n0.293053 0.496959 0.309702 Br\n0.754549 0.642445 0.291691 Br\n0.963270 0.875701 0.724219 Br\n0.340542 0.685168 0.762223 Br\n0.654705 0.797790 0.737023 Br\n0.023413 0.626928 0.776174 Br\n0.605516 0.696104 0.412112 Br\n0.755476 0.960761 0.906558 Br\n0.051423 0.566377 0.374810 Br\n0.444941 0.893969 0.927745 Br\n0.176095 0.541394 0.142512 Br\n0.113375 0.816146 0.939695 Br\n0.644683 0.706222 0.116218 Br\n0.845918 0.959244 0.514189 Br\n0.522721 0.878392 0.528686 Br\n0.412753 0.881072 0.664792 Br\n0.186794 0.773414 0.523538 Br\n0.553056 0.814208 0.260304 Br\n0.344577 0.813418 0.375349 Br\n0.941178 0.927570 0.123869 Br\n0.843548 0.991198 0.364205 Br\n0.262104 0.953336 0.806459 Br\n0.375615 0.795322 0.081696 Br\n0.055367 0.851017 0.327773 Br\n0.228565 0.861536 0.212880 Br\n",
"nsites": 94,
"nelements": 3,
"elements": [
"Sr",
"La",
"Br"
],
"chemical_system": "Br-La-Sr",
"density": 4.606594610183755,
"density_atomic": 0.031647392461964935,
"volume": 2970.2289094740695,
"volume_molar": 19.028868704546962,
"formula_full": "Sr18 La10 Br66",
"formula_reduced": "Sr9La5Br33",
"formula_anonymous": "A5B9C33",
"energy": -416.00914928,
"energy_per_atom": -4.425629247659574,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.76514928000006,
"band_gap": 2.8755999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.920000Z",
"spacegroup": 2
},
{
"id": "mp-1226077",
"created_at": "2022-09-04T14:39:07.768843Z",
"structure_string": "Co1 Au4\n1.0\n11.696168 -1.452774 0.000000\n11.696168 1.452774 0.000000\n11.515720 0.000000 2.509800\nCo Au\n1 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.606668 0.606668 0.606668 Au\n0.202283 0.202283 0.202283 Au\n0.797717 0.797717 0.797717 Au\n0.393332 0.393332 0.393332 Au\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Co",
"Au"
],
"chemical_system": "Au-Co",
"density": 16.48613714694845,
"density_atomic": 0.05862181184682039,
"volume": 85.29248487005263,
"volume_molar": 10.272866993152547,
"formula_full": "Co1 Au4",
"formula_reduced": "CoAu4",
"formula_anonymous": "AB4",
"energy": -19.44592114,
"energy_per_atom": -3.889184228,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.44592114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.770476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.567000Z",
"spacegroup": 166
},
{
"id": "mp-1226618",
"created_at": "2022-09-04T14:39:07.778363Z",
"structure_string": "Ce1 Al1 Ga1\n1.0\n0.000000 0.000000 -4.102936\n-2.176444 -3.769002 0.000000\n-2.176412 3.768983 0.000000\nCe Al Ga\n1 1 1\ndirect\n0.000000 0.999968 0.000007 Ce\n0.500000 0.333301 0.666649 Al\n0.500000 0.666631 0.333344 Ga\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Ga"
],
"chemical_system": "Al-Ce-Ga",
"density": 5.842169403352365,
"density_atomic": 0.044568389267540615,
"volume": 67.31228229925992,
"volume_molar": 13.512134629433321,
"formula_full": "Ce1 Al1 Ga1",
"formula_reduced": "CeAlGa",
"formula_anonymous": "ABC",
"energy": -14.18326541,
"energy_per_atom": -4.727755136666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.18326541,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0613848,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.667000Z",
"spacegroup": 187
},
{
"id": "mp-1275616",
"created_at": "2022-09-04T14:39:06.344414Z",
"structure_string": "Li4 Cr2 Co2 O8\n1.0\n-5.971509 -0.165775 -0.030089\n-2.934850 -3.071966 4.068696\n-0.088508 5.973181 0.043306\nLi Cr Co O\n4 2 2 8\ndirect\n0.497879 0.003917 0.502425 Li\n0.998531 0.503399 0.003012 Li\n0.997870 0.504645 0.503040 Li\n0.997803 0.004227 0.502610 Li\n0.996984 0.005281 0.003846 Cr\n0.496926 0.505554 0.503856 Cr\n0.497668 0.004456 0.003242 Co\n0.497730 0.504330 0.003021 Co\n0.750832 0.013336 0.241836 O\n0.259157 0.513183 0.749801 O\n0.735002 0.497585 0.257770 O\n0.242876 0.997778 0.766004 O\n0.271663 0.481803 0.246267 O\n0.740483 0.027844 0.777261 O\n0.254582 0.981658 0.229140 O\n0.723532 0.527969 0.760365 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.28035561086413,
"density_atomic": 0.1092190238193493,
"volume": 146.49462557424388,
"volume_molar": 5.513820348697453,
"formula_full": "Li4 Cr2 Co2 O8",
"formula_reduced": "Li2CrCoO4",
"formula_anonymous": "ABC2D4",
"energy": -113.24647338,
"energy_per_atom": -7.07790458625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.47647338,
"band_gap": 0.665,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0005474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.355000Z",
"spacegroup": 15
},
{
"id": "mp-755287",
"created_at": "2022-09-04T14:39:07.791412Z",
"structure_string": "Ca3 Cd1 O4\n1.0\n3.395370 -4.818791 0.000000\n3.395370 4.818791 0.000000\n0.000000 0.000000 3.422728\nCa Cd O\n3 1 4\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Cd\n0.253219 0.746781 0.000000 O\n0.745589 0.745589 0.500000 O\n0.254411 0.254411 0.500000 O\n0.746781 0.253219 0.000000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"Cd",
"O"
],
"chemical_system": "Ca-Cd-O",
"density": 4.397998080362771,
"density_atomic": 0.07142699938931812,
"volume": 112.00246501180051,
"volume_molar": 8.431182622100472,
"formula_full": "Ca3 Cd1 O4",
"formula_reduced": "Ca3CdO4",
"formula_anonymous": "AB3C4",
"energy": -49.41851207,
"energy_per_atom": -6.17731400875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.67051207,
"band_gap": 2.52,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.903000Z",
"spacegroup": 65
},
{
"id": "mp-1212844",
"created_at": "2022-09-04T14:39:07.872404Z",
"structure_string": "Er3 Co6 Sn5\n1.0\n-4.313058 0.000000 0.000000\n-2.156529 -4.799573 6.145578\n-2.156529 4.799573 6.145578\nEr Co Sn\n3 6 5\ndirect\n0.000000 0.000000 0.000000 Er\n0.682932 0.317068 0.317068 Er\n0.317068 0.682932 0.682932 Er\n0.500000 0.304224 0.695776 Co\n0.500000 0.695776 0.304224 Co\n0.892009 0.834677 0.381305 Co\n0.107991 0.165323 0.618695 Co\n0.892009 0.381305 0.834677 Co\n0.107991 0.618695 0.165323 Co\n0.676789 0.980930 0.665492 Sn\n0.323211 0.019070 0.334508 Sn\n0.676789 0.665492 0.980930 Sn\n0.323211 0.334508 0.019070 Sn\n0.000000 0.500000 0.500000 Sn\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Er",
"Co",
"Sn"
],
"chemical_system": "Co-Er-Sn",
"density": 9.45615807031946,
"density_atomic": 0.055023397745058676,
"volume": 254.43721350808906,
"volume_molar": 10.944690816627757,
"formula_full": "Er3 Co6 Sn5",
"formula_reduced": "Er3Co6Sn5",
"formula_anonymous": "A3B5C6",
"energy": -81.1036091,
"energy_per_atom": -5.793114935714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.1036091,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6427881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.784000Z",
"spacegroup": 71
},
{
"id": "mp-1227192",
"created_at": "2022-09-04T14:39:07.915910Z",
"structure_string": "Ca4 Si3 B5 O20\n1.0\n4.955114 0.000000 0.000000\n-0.018128 7.640013 0.000000\n-0.315607 -0.005689 9.462860\nCa Si B O\n4 3 5 20\ndirect\n0.997504 0.378724 0.824161 Ca\n0.002697 0.884913 0.673530 Ca\n0.003880 0.610503 0.174041 Ca\n0.995254 0.118845 0.332609 Ca\n0.524857 0.743370 0.910732 Si\n0.530251 0.755860 0.413954 Si\n0.471340 0.256483 0.085840 Si\n0.548056 0.099904 0.820609 B\n0.442253 0.590623 0.667851 B\n0.433001 0.906572 0.169650 B\n0.559588 0.398967 0.337573 B\n0.494424 0.252056 0.587187 B\n0.269752 0.127991 0.558678 O\n0.765765 0.606615 0.950293 O\n0.761425 0.898391 0.454506 O\n0.243014 0.401741 0.047177 O\n0.255244 0.100192 0.800012 O\n0.735420 0.602288 0.695344 O\n0.728193 0.901244 0.196462 O\n0.267187 0.394549 0.309514 O\n0.358403 0.406684 0.649430 O\n0.657709 0.919851 0.839409 O\n0.671652 0.578214 0.352782 O\n0.321840 0.081933 0.149076 O\n0.642236 0.206367 0.945032 O\n0.348578 0.704222 0.550809 O\n0.352288 0.792336 0.049896 O\n0.638124 0.288000 0.458096 O\n0.681329 0.175579 0.695154 O\n0.300893 0.657874 0.794958 O\n0.301298 0.832532 0.297660 O\n0.696542 0.326576 0.207975 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ca",
"Si",
"B",
"O"
],
"chemical_system": "B-Ca-O-Si",
"density": 2.8674570644049955,
"density_atomic": 0.08932639665998217,
"volume": 358.23677206869644,
"volume_molar": 6.7417258337678945,
"formula_full": "Ca4 Si3 B5 O20",
"formula_reduced": "Ca4Si3(BO4)5",
"formula_anonymous": "A3B4C5D20",
"energy": -248.6867718,
"energy_per_atom": -7.77146161875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.9467718,
"band_gap": 0.137,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0022571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.217000Z",
"spacegroup": 1
},
{
"id": "mp-1100970",
"created_at": "2022-09-04T14:39:06.916280Z",
"structure_string": "Y14 O12 F18\n1.0\n6.427009 0.000000 0.000000\n0.000000 7.835623 -1.219474\n0.000000 -1.019480 13.188584\nY O F\n14 12 18\ndirect\n0.380705 0.228737 0.109241 Y\n0.167599 0.757134 0.949394 Y\n0.381972 0.586758 0.370426 Y\n0.308525 0.692115 0.660890 Y\n0.196402 0.992404 0.535769 Y\n0.343385 0.117676 0.841935 Y\n0.161748 0.884639 0.237339 Y\n0.838252 0.384639 0.237339 Y\n0.656615 0.617676 0.841935 Y\n0.803598 0.492404 0.535769 Y\n0.691475 0.192115 0.660890 Y\n0.618028 0.086758 0.370426 Y\n0.832401 0.257134 0.949394 Y\n0.619295 0.728737 0.109241 Y\n0.577689 0.270270 0.516895 O\n0.333858 0.935502 0.109558 O\n0.611683 0.312861 0.821734 O\n0.529254 0.280141 0.274548 O\n0.598961 0.548598 0.671870 O\n0.557119 0.119320 0.972832 O\n0.442881 0.619320 0.972832 O\n0.470746 0.780141 0.274548 O\n0.401039 0.048598 0.671870 O\n0.666142 0.435502 0.109558 O\n0.388317 0.812861 0.821734 O\n0.422311 0.770270 0.516895 O\n0.800078 0.821113 0.982594 F\n0.070399 0.018835 0.926830 F\n0.989670 0.688346 0.126885 F\n0.175045 0.473173 0.233974 F\n0.007147 0.665073 0.777371 F\n0.103179 0.773171 0.380933 F\n0.014713 0.826219 0.616553 F\n0.147409 0.517745 0.497675 F\n0.262387 0.083169 0.384754 F\n0.737613 0.583169 0.384754 F\n0.852591 0.017745 0.497675 F\n0.896821 0.273171 0.380933 F\n0.985287 0.326219 0.616553 F\n0.824955 0.973173 0.233974 F\n0.992853 0.165073 0.777371 F\n0.929601 0.518835 0.926830 F\n0.010330 0.188346 0.126885 F\n0.199922 0.321113 0.982594 F\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Y",
"O",
"F"
],
"chemical_system": "F-O-Y",
"density": 4.501055926756062,
"density_atomic": 0.0670545849294251,
"volume": 656.1818262883883,
"volume_molar": 8.980953004687596,
"formula_full": "Y14 O12 F18",
"formula_reduced": "Y7(O2F3)3",
"formula_anonymous": "A6B7C9",
"energy": -362.75323069,
"energy_per_atom": -8.24439160659091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.19323069,
"band_gap": 3.8161,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.760000Z",
"spacegroup": 7
},
{
"id": "mp-1245079",
"created_at": "2022-09-04T14:39:07.077298Z",
"structure_string": "Be50 O50\n1.0\n9.450369 0.069923 0.031630\n0.066333 9.481312 0.057399\n0.022829 0.060856 9.597147\nBe O\n50 50\ndirect\n0.386596 0.962647 0.014721 Be\n0.021744 0.205417 0.408978 Be\n0.321101 0.632927 0.172165 Be\n0.738570 0.729927 0.119862 Be\n0.255045 0.529193 0.685021 Be\n0.476522 0.472679 0.724830 Be\n0.749256 0.546308 0.645459 Be\n0.340370 0.566626 0.433879 Be\n0.302640 0.113580 0.815888 Be\n0.614259 0.990844 0.203511 Be\n0.618041 0.595467 0.308828 Be\n0.866518 0.105999 0.243894 Be\n0.113514 0.688974 0.342415 Be\n0.121080 0.727814 0.567577 Be\n0.536551 0.760943 0.038566 Be\n0.081946 0.883176 0.817763 Be\n0.516238 0.006393 0.516933 Be\n0.039467 0.651502 0.079077 Be\n0.751652 0.313829 0.606147 Be\n0.982456 0.480028 0.730366 Be\n0.645810 0.114212 0.762302 Be\n0.554441 0.205270 0.396340 Be\n0.907759 0.553396 0.257630 Be\n0.786300 0.089343 0.529313 Be\n0.645732 0.370168 0.859492 Be\n0.473257 0.954697 0.737000 Be\n0.775048 0.681287 0.842499 Be\n0.231469 0.975128 0.586420 Be\n0.584006 0.478177 0.061024 Be\n0.314869 0.124519 0.343578 Be\n0.023554 0.466037 0.501763 Be\n0.022734 0.183094 0.879456 Be\n0.225518 0.170972 0.078978 Be\n0.026452 0.325125 0.149718 Be\n0.902678 0.840693 0.255110 Be\n0.249101 0.665796 0.918050 Be\n0.381641 0.349462 0.256824 Be\n0.129343 0.248257 0.646179 Be\n0.206194 0.825623 0.074782 Be\n0.232494 0.365171 0.839696 Be\n0.878454 0.470153 0.983448 Be\n0.658042 0.828433 0.400268 Be\n0.659476 0.238498 0.068207 Be\n0.790983 0.342096 0.339949 Be\n0.695920 0.857893 0.663821 Be\n0.395973 0.251731 0.588396 Be\n0.458442 0.300801 0.966309 Be\n0.044189 0.028979 0.051023 Be\n0.417386 0.741423 0.529259 Be\n0.048235 0.964603 0.399164 Be\n0.233182 0.527918 0.853004 O\n0.898855 0.698043 0.159190 O\n0.127167 0.857511 0.663142 O\n0.503750 0.132526 0.635108 O\n0.738103 0.702954 0.683753 O\n0.591994 0.623460 0.149386 O\n0.031956 0.543420 0.359959 O\n0.055259 0.205185 0.041687 O\n0.757158 0.497344 0.313508 O\n0.367209 0.973018 0.856725 O\n0.871745 0.445653 0.594579 O\n0.412723 0.288370 0.425131 O\n0.001554 0.477602 0.091333 O\n0.704580 0.251558 0.445587 O\n0.407642 0.895512 0.590450 O\n0.363539 0.715610 0.025974 O\n0.304367 0.236143 0.934259 O\n0.685752 0.940222 0.517478 O\n0.724780 0.854546 0.255822 O\n0.631215 0.947174 0.776307 O\n0.197260 0.033294 0.422848 O\n0.250421 0.705367 0.448916 O\n0.783930 0.166426 0.677824 O\n0.168921 0.702631 0.184078 O\n0.510311 0.332099 0.129382 O\n0.263009 0.234136 0.221494 O\n0.503769 0.460122 0.902282 O\n0.361329 0.517142 0.281612 O\n0.112364 0.763955 0.943911 O\n0.020045 0.019456 0.882712 O\n0.922681 0.073307 0.433579 O\n0.598411 0.209884 0.902676 O\n0.714610 0.127221 0.176689 O\n0.890185 0.556702 0.848618 O\n0.515955 0.920272 0.095737 O\n0.098646 0.565514 0.626794 O\n0.400096 0.589657 0.613587 O\n0.640675 0.423037 0.692330 O\n0.333409 0.364291 0.693027 O\n0.964597 0.982010 0.185147 O\n0.495058 0.054912 0.353080 O\n0.934035 0.270344 0.275207 O\n0.556493 0.702903 0.421959 O\n0.229808 0.990430 0.083043 O\n0.225186 0.119572 0.675122 O\n0.695596 0.743710 0.963376 O\n0.064702 0.317828 0.785846 O\n0.088701 0.307539 0.506249 O\n0.740329 0.391054 0.008073 O\n0.004694 0.808873 0.394781 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Be",
"O"
],
"chemical_system": "Be-O",
"density": 2.4151461359747195,
"density_atomic": 0.11630092004445042,
"volume": 859.8384257130539,
"volume_molar": 5.178068030500814,
"formula_full": "Be50 O50",
"formula_reduced": "BeO",
"formula_anonymous": "AB",
"energy": -713.59898848,
"energy_per_atom": -7.1359898848,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -679.24898848,
"band_gap": 4.3211,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.606000Z",
"spacegroup": 1
}
]
}