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=-created_at&page=10381",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=10379",
"results": [
{
"id": "mp-1175799",
"created_at": "2022-09-04T14:40:19.349877Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.944283 0.000000 0.000000\n-0.057570 9.991863 0.000000\n-1.460466 -2.996556 9.833293\nLi Mn Co O\n9 2 5 16\ndirect\n0.561966 0.296666 0.624197 Li\n0.042661 0.832349 0.617999 Li\n0.957339 0.167651 0.382001 Li\n0.438034 0.703334 0.375803 Li\n0.311728 0.050373 0.121990 Li\n0.810546 0.563323 0.121777 Li\n0.688272 0.949627 0.878010 Li\n0.189454 0.436677 0.878223 Li\n0.500000 0.000000 0.500000 Li\n0.616261 0.624962 0.748744 Mn\n0.383739 0.375038 0.251256 Mn\n0.109369 0.113466 0.732380 Co\n0.000000 0.500000 0.500000 Co\n0.890631 0.886534 0.267620 Co\n0.745526 0.245720 0.985408 Co\n0.254474 0.754280 0.014592 Co\n0.082430 0.488316 0.685167 O\n0.587761 0.974237 0.693452 O\n0.470194 0.366709 0.440249 O\n0.963778 0.839118 0.424713 O\n0.855796 0.242888 0.196482 O\n0.339741 0.716736 0.177695 O\n0.219436 0.104685 0.940487 O\n0.706097 0.600783 0.925573 O\n0.036222 0.160882 0.575287 O\n0.529806 0.633291 0.559751 O\n0.412239 0.025763 0.306548 O\n0.917570 0.511684 0.314833 O\n0.780564 0.895315 0.059513 O\n0.293903 0.399217 0.074427 O\n0.144204 0.757112 0.803518 O\n0.660259 0.283264 0.822305 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.150145020392957,
"density_atomic": 0.11061778967037161,
"volume": 289.2843917362329,
"volume_molar": 5.444097895958048,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.02018684,
"energy_per_atom": -6.46938083875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.50218684,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9995608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.730000Z",
"spacegroup": 2
},
{
"id": "mp-1666665",
"created_at": "2022-09-04T14:40:19.347789Z",
"structure_string": "Li14 Mn10 O24\n1.0\n0.408400 -5.787706 5.135879\n5.397037 5.765793 2.704932\n-5.865735 0.156766 5.074079\nLi Mn O\n14 10 24\ndirect\n0.166624 0.333279 0.166692 Li\n0.666649 0.833276 0.666695 Li\n0.915543 0.582395 0.415914 Li\n0.417830 0.084347 0.917445 Li\n0.413743 0.581513 0.916335 Li\n0.919540 0.085096 0.417035 Li\n0.314244 0.165473 0.351221 Li\n0.807151 0.664811 0.845363 Li\n0.019123 0.501168 0.982125 Li\n0.526177 0.001827 0.487979 Li\n0.255899 0.251302 0.753287 Li\n0.748934 0.758814 0.259925 Li\n0.584366 0.907873 0.073446 Li\n0.077428 0.415325 0.580054 Li\n0.666659 0.333330 0.666577 Mn\n0.166726 0.833412 0.166546 Mn\n0.491024 0.498392 0.508549 Mn\n0.992396 0.996276 0.007728 Mn\n0.341092 0.670464 0.325724 Mn\n0.842206 0.168165 0.824822 Mn\n0.252736 0.749106 0.749604 Mn\n0.747261 0.248263 0.255394 Mn\n0.080586 0.917682 0.583773 Mn\n0.586056 0.418276 0.077825 Mn\n0.216691 0.982002 0.771446 O\n0.722886 0.482353 0.262049 O\n0.116681 0.684728 0.562000 O\n0.610331 0.184229 0.071282 O\n0.160244 0.065127 0.158863 O\n0.656809 0.564318 0.658368 O\n0.173147 0.601678 0.174494 O\n0.676501 0.102343 0.674956 O\n0.562124 0.653347 0.105256 O\n0.073401 0.150347 0.596777 O\n0.771228 0.013289 0.228066 O\n0.259918 0.516363 0.736562 O\n0.384798 0.830221 0.931918 O\n0.886916 0.331106 0.431584 O\n0.948627 0.836517 0.401350 O\n0.446399 0.335498 0.901647 O\n0.337374 0.900548 0.312535 O\n0.832375 0.423507 0.817833 O\n0.995941 0.766159 0.020793 O\n0.500882 0.243070 0.515429 O\n0.497793 0.756957 0.487299 O\n0.003311 0.229108 0.989026 O\n0.330015 0.437578 0.344324 O\n0.835610 0.909736 0.846082 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8879249044709896,
"density_atomic": 0.1090548873148603,
"volume": 440.1453358198951,
"volume_molar": 5.522119098260163,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.80426343,
"energy_per_atom": -7.079255488125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.63626343,
"band_gap": 0.8984999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0031208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.074000Z",
"spacegroup": 2
},
{
"id": "mp-1185217",
"created_at": "2022-09-04T14:40:19.344558Z",
"structure_string": "La1 Eu1 Pd2\n1.0\n0.000000 3.652594 3.652594\n3.652594 0.000000 3.652594\n3.652594 3.652594 0.000000\nLa Eu Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Eu",
"Pd"
],
"chemical_system": "Eu-La-Pd",
"density": 8.582128512637015,
"density_atomic": 0.04104174252778691,
"volume": 97.46174878641762,
"volume_molar": 14.67320924768915,
"formula_full": "La1 Eu1 Pd2",
"formula_reduced": "LaEuPd2",
"formula_anonymous": "ABC2",
"energy": -28.52968084,
"energy_per_atom": -7.13242021,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.52968084,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9500353,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.159000Z",
"spacegroup": 225
},
{
"id": "mp-643264",
"created_at": "2022-09-04T14:40:19.342348Z",
"structure_string": "Ba1 Mg2 Fe1 H8\n1.0\n2.278276 -3.946089 0.000000\n2.278276 3.946089 0.000000\n0.000000 0.000000 6.969866\nBa Mg Fe H\n1 2 1 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.888042 Mg\n0.333333 0.666667 0.111958 Mg\n0.000000 0.000000 0.000000 Fe\n0.318843 0.159421 0.136420 H\n0.840579 0.681157 0.136420 H\n0.840579 0.159421 0.136420 H\n0.681157 0.840579 0.863580 H\n0.159421 0.318843 0.863580 H\n0.159421 0.840579 0.863580 H\n0.666667 0.333333 0.609197 H\n0.333333 0.666667 0.390803 H\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Fe",
"H"
],
"chemical_system": "Ba-Fe-H-Mg",
"density": 3.3104957020825703,
"density_atomic": 0.09575326918908522,
"volume": 125.32209188913899,
"volume_molar": 6.289227314117078,
"formula_full": "Ba1 Mg2 Fe1 H8",
"formula_reduced": "BaMg2FeH8",
"formula_anonymous": "ABC2D8",
"energy": -46.60715343,
"energy_per_atom": -3.8839294525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.17515343,
"band_gap": 1.4470999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001841,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.134000Z",
"spacegroup": 164
},
{
"id": "mp-776164",
"created_at": "2022-09-04T14:40:19.342109Z",
"structure_string": "Li2 Fe2 F8\n1.0\n4.772748 0.000000 0.000000\n0.000000 5.649399 0.000000\n0.000000 2.359151 5.143894\nLi Fe F\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.706884 0.857568 0.839763 F\n0.793116 0.857568 0.339763 F\n0.314542 0.672927 0.637580 F\n0.185458 0.672927 0.137580 F\n0.814542 0.327073 0.862420 F\n0.685458 0.327073 0.362420 F\n0.206884 0.142432 0.660237 F\n0.293116 0.142432 0.160237 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.323089215567568,
"density_atomic": 0.08652039280412938,
"volume": 138.69562551763258,
"volume_molar": 6.96037149719526,
"formula_full": "Li2 Fe2 F8",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
"energy": -69.91341263,
"energy_per_atom": -5.826117719166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.70541263,
"band_gap": 3.0524,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9998985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.984000Z",
"spacegroup": 14
},
{
"id": "mp-759022",
"created_at": "2022-09-04T14:40:19.339614Z",
"structure_string": "Li10 Fe10 O24\n1.0\n5.096358 0.000000 0.000000\n-2.512955 4.438451 0.000000\n-1.123140 -1.565202 19.616649\nLi Fe O\n10 10 24\ndirect\n0.008543 0.511886 0.502258 Li\n0.350763 0.163534 0.502187 Li\n0.377743 0.873681 0.625064 Li\n0.095049 0.906056 0.747365 Li\n0.503452 0.016204 0.002468 Li\n0.745826 0.244404 0.747703 Li\n0.872875 0.375798 0.125067 Li\n0.587282 0.401308 0.247558 Li\n0.239926 0.737652 0.248105 Li\n0.155204 0.343514 0.002612 Li\n0.461044 0.288870 0.875182 Fe\n0.127338 0.624183 0.874935 Fe\n0.792762 0.959132 0.874981 Fe\n0.708768 0.541810 0.624971 Fe\n0.045171 0.205609 0.625104 Fe\n0.959831 0.791701 0.374833 Fe\n0.628306 0.122866 0.374977 Fe\n0.290120 0.461532 0.374998 Fe\n0.207206 0.045994 0.124932 Fe\n0.554391 0.717847 0.124788 Fe\n0.796489 0.605571 0.822233 O\n0.457209 0.642139 0.928105 O\n0.811769 0.298680 0.932160 O\n0.340512 0.482899 0.572846 O\n0.297528 0.107605 0.320380 O\n0.411705 0.259161 0.678183 O\n0.016733 0.541661 0.679449 O\n0.974661 0.149234 0.428197 O\n0.298226 0.809197 0.432580 O\n0.442900 0.949596 0.817878 O\n0.098582 0.268326 0.820030 O\n0.857777 0.010598 0.073539 O\n0.708885 0.236021 0.570668 O\n0.894033 0.746504 0.175651 O\n0.990336 0.841770 0.572252 O\n0.155324 0.978692 0.929553 O\n0.509020 0.041055 0.180411 O\n0.769286 0.909086 0.677160 O\n0.941003 0.454807 0.317354 O\n0.601341 0.778004 0.321761 O\n0.233206 0.722397 0.071478 O\n0.469697 0.326094 0.069545 O\n0.644856 0.452745 0.429402 O\n0.269566 0.406517 0.178626 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.7865802553820913,
"density_atomic": 0.09915999530090695,
"volume": 443.7273304267448,
"volume_molar": 6.073155552020201,
"formula_full": "Li10 Fe10 O24",
"formula_reduced": "Li5Fe5O12",
"formula_anonymous": "A5B5C12",
"energy": -297.82937893,
"energy_per_atom": -6.768849521136364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.78137893,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.9987366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.224000Z",
"spacegroup": 1
},
{
"id": "mp-771431",
"created_at": "2022-09-04T14:40:19.339427Z",
"structure_string": "Cr3 Sn3 Sb2 O16\n1.0\n6.180793 0.000000 0.000000\n-3.074471 -5.367904 0.000000\n-0.127368 0.070957 -9.321623\nCr Sn Sb O\n3 3 2 16\ndirect\n0.655757 0.828380 0.789579 Cr\n0.826693 0.169090 0.282803 Cr\n0.828555 0.658997 0.292109 Cr\n0.163945 0.335368 0.787717 Sn\n0.164596 0.829729 0.788058 Sn\n0.335344 0.168667 0.296601 Sn\n0.344312 0.673178 0.506390 Sb\n0.674944 0.338925 0.011649 Sb\n0.168359 0.345909 0.399730 O\n0.044812 0.523495 0.646064 O\n0.336422 0.668049 0.900601 O\n0.988185 0.994487 0.691792 O\n0.982626 0.999289 0.205229 O\n0.169874 0.827331 0.400141 O\n0.482545 0.528030 0.655956 O\n0.481955 0.954762 0.656473 O\n0.344098 0.171976 0.904774 O\n0.656471 0.830890 0.394171 O\n0.535929 0.050304 0.156954 O\n0.529164 0.476817 0.157155 O\n0.683671 0.330614 0.394394 O\n0.824699 0.170738 0.900077 O\n0.951482 0.468865 0.164681 O\n0.825564 0.655914 0.901183 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cr",
"Sn",
"Sb",
"O"
],
"chemical_system": "Cr-O-Sb-Sn",
"density": 5.431624837162077,
"density_atomic": 0.0776016164892261,
"volume": 309.2719080578955,
"volume_molar": 7.760329014326769,
"formula_full": "Cr3 Sn3 Sb2 O16",
"formula_reduced": "Cr3Sn3(SbO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -176.12446147,
"energy_per_atom": -7.338519227916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.13546147,
"band_gap": 0.4558,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0004972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.936000Z",
"spacegroup": 1
},
{
"id": "mp-30019",
"created_at": "2022-09-04T14:40:19.333002Z",
"structure_string": "Zr2 Cu4 Te6\n1.0\n2.042253 10.278281 0.000000\n-2.042253 10.278281 0.000000\n0.000000 1.101881 7.291429\nZr Cu Te\n2 4 6\ndirect\n0.853928 0.853928 0.054194 Zr\n0.146072 0.146072 0.945806 Zr\n0.548721 0.548721 0.850557 Cu\n0.451279 0.451279 0.149443 Cu\n0.786490 0.786490 0.426158 Cu\n0.213510 0.213510 0.573842 Cu\n0.579961 0.579961 0.179929 Te\n0.420039 0.420039 0.820071 Te\n0.250047 0.250047 0.218080 Te\n0.749953 0.749953 0.781920 Te\n0.916076 0.916076 0.364399 Te\n0.083925 0.083925 0.635601 Te\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Cu",
"Te"
],
"chemical_system": "Cu-Te-Zr",
"density": 6.521758375121917,
"density_atomic": 0.03920203117328334,
"volume": 306.1065878693078,
"volume_molar": 15.361807997602334,
"formula_full": "Zr2 Cu4 Te6",
"formula_reduced": "ZrCu2Te3",
"formula_anonymous": "AB2C3",
"energy": -60.74646619000001,
"energy_per_atom": -5.062205515833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.21446619,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000233,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.209000Z",
"spacegroup": 12
},
{
"id": "mp-1209840",
"created_at": "2022-09-04T14:40:19.331666Z",
"structure_string": "Nd2 Si4 Ir6\n1.0\n-2.812007 3.635686 4.901672\n2.812007 -3.635686 4.901672\n2.812007 3.635686 -4.901672\nNd Si Ir\n2 4 6\ndirect\n0.250000 0.972049 0.722049 Nd\n0.750000 0.027951 0.277951 Nd\n0.079735 0.282093 0.202358 Si\n0.920265 0.717907 0.797642 Si\n0.420265 0.622622 0.202358 Si\n0.579735 0.377378 0.797642 Si\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.279940 0.000000 0.279940 Ir\n0.720060 0.000000 0.720060 Ir\n0.220060 0.500000 0.720060 Ir\n0.779940 0.500000 0.279940 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Ir"
],
"chemical_system": "Ir-Nd-Si",
"density": 12.874455758041984,
"density_atomic": 0.05986517312096404,
"volume": 200.45043510945348,
"volume_molar": 10.05950613026979,
"formula_full": "Nd2 Si4 Ir6",
"formula_reduced": "NdSi2Ir3",
"formula_anonymous": "AB2C3",
"energy": -95.69108304,
"energy_per_atom": -7.974256919999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.69108304,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.801000Z",
"spacegroup": 74
},
{
"id": "mp-89",
"created_at": "2022-09-04T14:40:19.328949Z",
"structure_string": "Cr2\n1.0\n1.245318 -2.156954 0.000000\n1.245318 2.156954 0.000000\n0.000000 0.000000 4.449632\nCr\n2\ndirect\n0.333333 0.666667 0.250000 Cr\n0.666667 0.333333 0.750000 Cr\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Cr"
],
"chemical_system": "Cr",
"density": 7.223948217395726,
"density_atomic": 0.08366710776989442,
"volume": 23.90425644329075,
"volume_molar": 7.197739853231693,
"formula_full": "Cr2",
"formula_reduced": "Cr",
"formula_anonymous": "A",
"energy": -18.46538637,
"energy_per_atom": -9.232693185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.46538637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028305,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.540000Z",
"spacegroup": 194
},
{
"id": "mp-556198",
"created_at": "2022-09-04T14:40:19.319695Z",
"structure_string": "Na8 Si12 O28\n1.0\n10.734291 0.000000 0.000000\n0.000000 7.294811 0.000000\n0.000000 5.011747 8.582789\nNa Si O\n8 12 28\ndirect\n0.303597 0.788894 0.622422 Na\n0.939541 0.748727 0.570017 Na\n0.560459 0.748727 0.070017 Na\n0.439541 0.251273 0.929983 Na\n0.196403 0.788894 0.122422 Na\n0.060459 0.251273 0.429983 Na\n0.696403 0.211106 0.377578 Na\n0.803597 0.211106 0.877578 Na\n0.816800 0.620572 0.975927 Si\n0.431614 0.835209 0.315756 Si\n0.183200 0.379428 0.024073 Si\n0.393828 0.277994 0.272820 Si\n0.893828 0.722006 0.227180 Si\n0.106172 0.277994 0.772820 Si\n0.683200 0.620572 0.475927 Si\n0.068386 0.835209 0.815756 Si\n0.316800 0.379428 0.524073 Si\n0.606172 0.722006 0.727180 Si\n0.568386 0.164791 0.684244 Si\n0.931614 0.164791 0.184244 Si\n0.855908 0.373209 0.045888 O\n0.704498 0.672543 0.617236 O\n0.105328 0.897630 0.643348 O\n0.394672 0.897630 0.143348 O\n0.204498 0.327457 0.882764 O\n0.975336 0.389659 0.743294 O\n0.295502 0.327457 0.382764 O\n0.601830 0.985909 0.633696 O\n0.144092 0.626791 0.954112 O\n0.083291 0.216501 0.152515 O\n0.416709 0.216501 0.652515 O\n0.101830 0.014091 0.866304 O\n0.894672 0.102370 0.356652 O\n0.898170 0.985909 0.133696 O\n0.024664 0.610341 0.256706 O\n0.182343 0.350482 0.607807 O\n0.355908 0.626791 0.454112 O\n0.583291 0.783499 0.347485 O\n0.317657 0.350482 0.107807 O\n0.524664 0.389659 0.243294 O\n0.916709 0.783499 0.847485 O\n0.644092 0.373209 0.545888 O\n0.475336 0.610341 0.756706 O\n0.795502 0.672543 0.117236 O\n0.398170 0.014091 0.366304 O\n0.682343 0.649518 0.892193 O\n0.817657 0.649518 0.392193 O\n0.605328 0.102370 0.856652 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Na",
"Si",
"O"
],
"chemical_system": "Na-O-Si",
"density": 2.3940017829215168,
"density_atomic": 0.07142091216645167,
"volume": 672.0720660656431,
"volume_molar": 8.431901213981922,
"formula_full": "Na8 Si12 O28",
"formula_reduced": "Na2Si3O7",
"formula_anonymous": "A2B3C7",
"energy": -357.17921444,
"energy_per_atom": -7.441233634166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.94321444,
"band_gap": 4.196899999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.526000Z",
"spacegroup": 14
},
{
"id": "mp-23312",
"created_at": "2022-09-04T14:40:19.318223Z",
"structure_string": "Mo4 Br12\n1.0\n6.119478 0.000000 0.000000\n0.000000 7.286045 0.000000\n0.000000 0.000000 12.680266\nMo Br\n4 12\ndirect\n0.728807 0.253027 0.500000 Mo\n0.228807 0.746973 0.000000 Mo\n0.271193 0.253027 0.500000 Mo\n0.771193 0.746973 0.000000 Mo\n0.500000 0.105645 0.647505 Br\n0.000000 0.894355 0.852495 Br\n0.500000 0.105645 0.352495 Br\n0.000000 0.894355 0.147505 Br\n0.000000 0.451010 0.000000 Br\n0.500000 0.548990 0.500000 Br\n0.500000 0.027494 0.000000 Br\n0.000000 0.972506 0.500000 Br\n0.000000 0.392660 0.360472 Br\n0.500000 0.607340 0.139528 Br\n0.000000 0.392660 0.639528 Br\n0.500000 0.607340 0.860472 Br\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mo",
"Br"
],
"chemical_system": "Br-Mo",
"density": 3.943335577283174,
"density_atomic": 0.02829993197540512,
"volume": 565.3723837182812,
"volume_molar": 21.279700478551383,
"formula_full": "Mo4 Br12",
"formula_reduced": "MoBr3",
"formula_anonymous": "AB3",
"energy": -78.67840458,
"energy_per_atom": -4.91740028625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.27040458,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9997544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.160000Z",
"spacegroup": 59
}
]
}