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_theoretical&page=54",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=52",
"results": [
{
"id": "mp-1245072",
"created_at": "2022-09-04T14:42:11.154777Z",
"structure_string": "Cr16 Fe16 O48\n1.0\n10.346688 0.162152 0.314194\n0.152939 10.116540 0.433764\n0.300811 0.432292 9.942615\nCr Fe O\n16 16 48\ndirect\n0.987240 0.002840 0.384784 Cr\n0.462370 0.082935 0.979541 Cr\n0.670741 0.053732 0.384887 Cr\n0.569424 0.445757 0.521525 Cr\n0.722747 0.212647 0.812518 Cr\n0.252228 0.635572 0.536598 Cr\n0.873836 0.700747 0.780961 Cr\n0.284159 0.313367 0.476060 Cr\n0.202558 0.182307 0.858008 Cr\n0.778813 0.800526 0.424885 Cr\n0.139360 0.460265 0.750666 Cr\n0.795600 0.438178 0.311809 Cr\n0.487127 0.722484 0.597371 Cr\n0.115948 0.695668 0.980386 Cr\n0.510646 0.708390 0.288183 Cr\n0.455967 0.143901 0.635359 Cr\n0.649817 0.527195 0.046860 Fe\n0.231326 0.354829 0.044514 Fe\n0.252605 0.995971 0.479065 Fe\n0.710660 0.001338 0.069613 Fe\n0.735830 0.491811 0.747405 Fe\n0.988224 0.063159 0.045499 Fe\n0.522395 0.285450 0.232201 Fe\n0.556911 0.767905 0.934547 Fe\n0.698855 0.933633 0.701187 Fe\n0.248752 0.563654 0.259301 Fe\n0.999350 0.107140 0.709464 Fe\n0.303662 0.861395 0.770213 Fe\n0.905707 0.682132 0.189266 Fe\n0.145620 0.813109 0.245716 Fe\n0.943045 0.399395 0.980742 Fe\n0.475073 0.431642 0.839938 Fe\n0.337754 0.725250 0.223504 O\n0.214834 0.638596 0.712054 O\n0.081159 0.269827 0.732202 O\n0.710082 0.352804 0.630484 O\n0.777919 0.770435 0.628639 O\n0.510779 0.823467 0.745907 O\n0.713413 0.929751 0.260882 O\n0.470892 0.552255 0.967990 O\n0.151414 0.665094 0.397462 O\n0.590943 0.046388 0.570288 O\n0.099730 0.624168 0.163666 O\n0.964112 0.828888 0.363834 O\n0.536638 0.169117 0.813357 O\n0.313348 0.069033 0.725897 O\n0.073871 0.047845 0.540493 O\n0.915659 0.352968 0.375979 O\n0.554575 0.547467 0.682581 O\n0.658291 0.375644 0.898692 O\n0.002074 0.764566 0.864498 O\n0.373553 0.133879 0.456274 O\n0.319940 0.829846 0.553855 O\n0.438519 0.915936 0.995435 O\n0.265912 0.759639 0.939243 O\n0.582713 0.788466 0.439090 O\n0.827394 0.144250 0.972461 O\n0.819570 0.081007 0.713727 O\n0.303857 0.388312 0.218394 O\n0.121297 0.504579 0.949120 O\n0.689552 0.910039 0.897162 O\n0.691164 0.211877 0.318338 O\n0.791517 0.621353 0.350042 O\n0.298137 0.364656 0.837765 O\n0.923234 0.509538 0.776421 O\n0.190254 0.459449 0.553052 O\n0.311665 0.170996 0.019495 O\n0.079119 0.251462 0.012234 O\n0.829792 0.497026 0.119456 O\n0.439015 0.322869 0.587352 O\n0.712416 0.642558 0.868511 O\n0.951759 0.093726 0.232202 O\n0.031274 0.857765 0.097153 O\n0.555762 0.139931 0.111825 O\n0.083077 0.034537 0.868869 O\n0.601981 0.712487 0.122531 O\n0.811980 0.985852 0.474546 O\n0.174878 0.977745 0.314651 O\n0.422256 0.594417 0.464489 O\n0.598152 0.437595 0.321609 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 3.9903229050967735,
"density_atomic": 0.07709957058536983,
"volume": 1037.6192680790436,
"volume_molar": 7.81086160957522,
"formula_full": "Cr16 Fe16 O48",
"formula_reduced": "CrFeO3",
"formula_anonymous": "ABC3",
"energy": -654.62830907,
"energy_per_atom": -8.182853863375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.57230907,
"band_gap": 0.4785000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 116.0000505,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.150000Z",
"spacegroup": 1
},
{
"id": "mp-1174405",
"created_at": "2022-09-04T14:42:10.663558Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.954358 0.000000 0.000000\n-1.477179 2.552440 -0.176715\n0.000000 -0.022805 24.366390\nLi Mn Co O\n6 2 2 10\ndirect\n0.096152 0.192304 0.288456 Li\n0.501659 0.003318 0.504978 Li\n0.900000 0.800000 0.700000 Li\n0.298341 0.596682 0.895022 Li\n0.703848 0.407696 0.111544 Li\n0.400000 0.800000 0.200000 Li\n0.999957 0.999915 0.999872 Mn\n0.800043 0.600085 0.400128 Mn\n0.200147 0.400294 0.600441 Co\n0.599853 0.199706 0.799559 Co\n0.148567 0.297134 0.445701 O\n0.548121 0.096243 0.644364 O\n0.948282 0.896564 0.844845 O\n0.347462 0.694923 0.042385 O\n0.750259 0.500518 0.250777 O\n0.049741 0.099482 0.149223 O\n0.452538 0.905077 0.357615 O\n0.851718 0.703436 0.555155 O\n0.251879 0.503757 0.755636 O\n0.651433 0.302866 0.954299 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.8807146116640543,
"density_atomic": 0.10885497540051432,
"volume": 183.730692386023,
"volume_molar": 5.532260457404455,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -128.53717959,
"energy_per_atom": -6.4268589794999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.05517959,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.5865197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.118000Z",
"spacegroup": 166
},
{
"id": "mp-1205757",
"created_at": "2022-09-04T14:42:08.127036Z",
"structure_string": "Rb2 Mo1 Br6\n1.0\n0.000000 5.368860 5.368860\n5.368860 0.000000 5.368860\n5.368860 5.368860 0.000000\nRb Mo Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Mo\n0.761008 0.238992 0.238992 Br\n0.238992 0.761008 0.761008 Br\n0.238992 0.761008 0.238992 Br\n0.761008 0.238992 0.761008 Br\n0.238992 0.238992 0.761008 Br\n0.761008 0.761008 0.238992 Br\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Rb",
"Mo",
"Br"
],
"chemical_system": "Br-Mo-Rb",
"density": 4.003926280116342,
"density_atomic": 0.02907811674275428,
"volume": 309.51110347414885,
"volume_molar": 20.710215910047218,
"formula_full": "Rb2 Mo1 Br6",
"formula_reduced": "Rb2MoBr6",
"formula_anonymous": "AB2C6",
"energy": -35.97785223,
"energy_per_atom": -3.997539136666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.77385223,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9987863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.166000Z",
"spacegroup": 225
},
{
"id": "mp-1187930",
"created_at": "2022-09-04T14:42:12.515391Z",
"structure_string": "Yb2 Zn1 Hg1\n1.0\n0.000000 3.677181 3.677181\n3.677181 0.000000 3.677181\n3.677181 3.677181 0.000000\nYb Zn Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Zn",
"Hg"
],
"chemical_system": "Hg-Yb-Zn",
"density": 10.220721601660129,
"density_atomic": 0.040223973817262504,
"volume": 99.44318326607905,
"volume_molar": 14.971521181270113,
"formula_full": "Yb2 Zn1 Hg1",
"formula_reduced": "Yb2ZnHg",
"formula_anonymous": "ABC2",
"energy": -6.55661778,
"energy_per_atom": -1.639154445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.55661778,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.125000Z",
"spacegroup": 225
},
{
"id": "mp-1284215",
"created_at": "2022-09-04T14:42:08.575482Z",
"structure_string": "Sr4 Y4 Co4 O16\n1.0\n-3.858153 -3.811032 0.001765\n1.921487 -1.899402 6.141445\n-5.770794 5.694423 6.139443\nSr Y Co O\n4 4 4 16\ndirect\n0.006709 0.469992 0.823207 Sr\n0.002250 0.961589 0.323277 Sr\n0.493465 0.719112 0.571912 Sr\n0.497118 0.218093 0.071200 Sr\n0.524191 0.781263 0.945218 Y\n0.522586 0.278321 0.438897 Y\n0.977367 0.058286 0.663373 Y\n0.977265 0.549347 0.172680 Y\n0.500652 0.252087 0.749438 Co\n0.000773 0.503646 0.499191 Co\n0.495646 0.751555 0.252965 Co\n0.002372 0.998196 0.999165 Co\n0.958617 0.732423 0.946021 O\n0.938651 0.225879 0.435701 O\n0.548836 0.030816 0.640755 O\n0.546829 0.525264 0.151446 O\n0.485611 0.521824 0.843880 O\n0.474281 0.012151 0.338397 O\n0.024497 0.776442 0.593349 O\n0.016880 0.267293 0.085740 O\n0.761410 0.101290 0.869423 O\n0.754611 0.609375 0.374350 O\n0.243673 0.359069 0.613839 O\n0.243524 0.856556 0.116366 O\n0.741949 0.885277 0.132119 O\n0.750342 0.393305 0.631394 O\n0.263761 0.087426 0.859361 O\n0.246132 0.574120 0.357336 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Sr",
"Y",
"Co",
"O"
],
"chemical_system": "Co-O-Sr-Y",
"density": 5.525976175132826,
"density_atomic": 0.07779004023166547,
"volume": 359.94325130329764,
"volume_molar": 7.741531874858971,
"formula_full": "Sr4 Y4 Co4 O16",
"formula_reduced": "SrYCoO4",
"formula_anonymous": "ABCD4",
"energy": -216.29638266,
"energy_per_atom": -7.724870809285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.75238266,
"band_gap": 0.2429000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0033016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.508000Z",
"spacegroup": 1
},
{
"id": "mp-1378312",
"created_at": "2022-09-04T14:42:10.675620Z",
"structure_string": "Li4 Ti2 V3 Cu3 O16\n1.0\n-5.822586 0.000000 0.000000\n2.911508 5.244072 0.000000\n-0.010046 -0.644348 -9.664245\nLi Ti V Cu O\n4 2 3 3 16\ndirect\n0.329641 0.322731 0.089527 Li\n0.004490 0.992240 0.003435 Li\n0.999343 0.005692 0.514841 Li\n0.653809 0.697882 0.598367 Li\n0.351994 0.292643 0.514337 Ti\n0.670329 0.663931 0.994771 Ti\n0.839772 0.817208 0.280726 V\n0.179749 0.650652 0.764705 V\n0.348768 0.803826 0.276947 V\n0.661990 0.172333 0.795981 Cu\n0.165656 0.173323 0.795338 Cu\n0.837410 0.333216 0.296272 Cu\n0.670902 0.142944 0.408572 O\n0.469716 0.062543 0.654284 O\n0.318099 0.364128 0.883644 O\n0.006962 0.986389 0.707489 O\n0.014388 0.994058 0.196093 O\n0.182253 0.151811 0.412446 O\n0.454723 0.528771 0.647965 O\n0.022438 0.528478 0.647864 O\n0.839384 0.322510 0.918998 O\n0.167611 0.685093 0.390678 O\n0.960510 0.541804 0.161121 O\n0.494237 0.532824 0.160958 O\n0.644727 0.685677 0.392460 O\n0.853664 0.794685 0.908805 O\n0.505979 0.959764 0.167450 O\n0.351759 0.792840 0.908084 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O-Ti-V",
"density": 4.068229186684533,
"density_atomic": 0.09488674359619577,
"volume": 295.088638716047,
"volume_molar": 6.346661853660074,
"formula_full": "Li4 Ti2 V3 Cu3 O16",
"formula_reduced": "Li4Ti2V3Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -130.84815627,
"energy_per_atom": -4.673148438214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.75615627,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7708988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.496000Z",
"spacegroup": 1
},
{
"id": "mp-554993",
"created_at": "2022-09-04T14:42:10.682262Z",
"structure_string": "Pd6 Pb4 S4\n1.0\n-4.241783 4.241783 4.241783\n4.241783 -4.241783 4.241783\n4.241783 4.241783 -4.241783\nPd Pb S\n6 4 4\ndirect\n0.982117 0.232117 0.750000 Pd\n0.750000 0.982117 0.232117 Pd\n0.232117 0.750000 0.982117 Pd\n0.517883 0.267883 0.250000 Pd\n0.250000 0.517883 0.267883 Pd\n0.267883 0.250000 0.517883 Pd\n0.504801 0.500000 0.000000 Pb\n0.500000 0.000000 0.504801 Pb\n0.995199 0.995199 0.995199 Pb\n0.000000 0.504801 0.500000 Pb\n0.500000 0.000000 0.950201 S\n0.549799 0.549799 0.549799 S\n0.000000 0.950201 0.500000 S\n0.950201 0.500000 0.000000 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Pd",
"Pb",
"S"
],
"chemical_system": "Pb-Pd-S",
"density": 8.678853318443117,
"density_atomic": 0.045858801734771706,
"volume": 305.28490650432155,
"volume_molar": 13.131919134803313,
"formula_full": "Pd6 Pb4 S4",
"formula_reduced": "Pd3(PbS)2",
"formula_anonymous": "A2B2C3",
"energy": -70.37994488,
"energy_per_atom": -5.02713892,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.36794488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.045000Z",
"spacegroup": 199
},
{
"id": "mp-1212402",
"created_at": "2022-09-04T14:42:10.690712Z",
"structure_string": "K8 Hf4 O24\n1.0\n5.877533 -8.837400 0.000000\n5.877533 8.837400 0.000000\n0.000000 0.000000 5.870130\nK Hf O\n8 4 24\ndirect\n0.629760 0.870240 0.500000 K\n0.370240 0.129760 0.500000 K\n0.870240 0.629760 0.500000 K\n0.129760 0.370240 0.500000 K\n0.881057 0.118943 0.009881 K\n0.118943 0.881057 0.990119 K\n0.618943 0.381057 0.009881 K\n0.381057 0.618943 0.990119 K\n0.500000 0.000000 0.000000 Hf\n0.000000 0.500000 0.000000 Hf\n0.250000 0.750000 0.502949 Hf\n0.750000 0.250000 0.497051 Hf\n0.644344 0.700294 0.155965 O\n0.355656 0.299706 0.844035 O\n0.855656 0.799706 0.155965 O\n0.799706 0.855656 0.844035 O\n0.144344 0.200294 0.844035 O\n0.200294 0.144344 0.155965 O\n0.700294 0.644344 0.844035 O\n0.299706 0.355656 0.155965 O\n0.374967 0.874967 0.250154 O\n0.625033 0.125033 0.749846 O\n0.125033 0.625033 0.250154 O\n0.874967 0.374967 0.749846 O\n0.623943 0.123943 0.248915 O\n0.376057 0.876057 0.751085 O\n0.876057 0.376057 0.248915 O\n0.123943 0.623943 0.751085 O\n0.617686 0.882314 0.000000 O\n0.382314 0.117686 0.000000 O\n0.882314 0.617686 0.000000 O\n0.117686 0.382314 0.000000 O\n0.363667 0.636333 0.503576 O\n0.636333 0.363667 0.496424 O\n0.136333 0.863667 0.503576 O\n0.863667 0.136333 0.496424 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"K",
"Hf",
"O"
],
"chemical_system": "Hf-K-O",
"density": 3.8414599655833888,
"density_atomic": 0.059034405911762775,
"volume": 609.8138779241428,
"volume_molar": 10.201069472946237,
"formula_full": "K8 Hf4 O24",
"formula_reduced": "K2HfO6",
"formula_anonymous": "AB2C6",
"energy": -223.55233729,
"energy_per_atom": -6.209787146944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.06433729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.1863588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.897000Z",
"spacegroup": 67
},
{
"id": "mp-1017441",
"created_at": "2022-09-04T14:42:10.820923Z",
"structure_string": "Sr1 Rh1 O3\n1.0\n4.004484 0.000000 0.000000\n0.000000 4.004484 0.000000\n0.000000 0.000000 4.004484\nSr Rh O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Rh",
"O"
],
"chemical_system": "O-Rh-Sr",
"density": 6.167951451627042,
"density_atomic": 0.0778628535767738,
"volume": 64.21547336522843,
"volume_molar": 7.734292391508731,
"formula_full": "Sr1 Rh1 O3",
"formula_reduced": "SrRhO3",
"formula_anonymous": "ABC3",
"energy": -33.54509686,
"energy_per_atom": -6.709019372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.48409686,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4077495,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.942000Z",
"spacegroup": 221
},
{
"id": "mp-775631",
"created_at": "2022-09-04T14:42:08.587197Z",
"structure_string": "Li4 Fe3 Cu3 Sn2 O16\n1.0\n5.957338 -0.000588 -0.015559\n-2.979647 5.191491 0.001594\n-0.020634 -0.008718 9.772561\nLi Fe Cu Sn O\n4 3 3 2 16\ndirect\n0.317562 0.660446 0.897784 Li\n0.003515 0.003122 0.994344 Li\n0.014490 0.006741 0.491981 Li\n0.661241 0.327493 0.395892 Li\n0.661311 0.831873 0.213967 Fe\n0.832386 0.662051 0.714427 Fe\n0.831667 0.169710 0.715210 Fe\n0.169336 0.829500 0.214804 Cu\n0.172433 0.339592 0.214568 Cu\n0.339558 0.170706 0.713869 Cu\n0.340027 0.667751 0.490631 Sn\n0.666385 0.336067 0.990470 Sn\n0.155130 0.829259 0.596956 O\n0.034142 0.510023 0.338886 O\n0.320596 0.659668 0.112631 O\n0.013869 0.007782 0.302647 O\n0.018987 0.008795 0.806399 O\n0.161031 0.321458 0.599116 O\n0.478506 0.965541 0.338660 O\n0.492857 0.521877 0.340965 O\n0.318812 0.163639 0.098737 O\n0.683512 0.843163 0.598452 O\n0.517013 0.491254 0.841736 O\n0.510086 0.031799 0.839382 O\n0.650661 0.325212 0.609165 O\n0.842207 0.682387 0.099589 O\n0.962243 0.480180 0.839700 O\n0.830435 0.153213 0.096874 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Cu",
"Sn",
"O"
],
"chemical_system": "Cu-Fe-Li-O-Sn",
"density": 4.831525820561175,
"density_atomic": 0.09264729735226022,
"volume": 302.22144412415406,
"volume_molar": 6.500071704307609,
"formula_full": "Li4 Fe3 Cu3 Sn2 O16",
"formula_reduced": "Li4Fe3Cu3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -177.78307064999998,
"energy_per_atom": -6.349395380357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.02307065,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.3046019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.149000Z",
"spacegroup": 8
},
{
"id": "mp-1276209",
"created_at": "2022-09-04T14:42:10.710959Z",
"structure_string": "Na2 Co6 O12\n1.0\n-4.278981 2.467167 0.016173\n-1.437170 -4.096214 5.706671\n2.833388 3.290732 5.706310\nNa Co O\n2 6 12\ndirect\n0.247803 0.082264 0.415293 Na\n0.752082 0.584830 0.917628 Na\n0.000057 0.331783 0.668207 Co\n0.499436 0.838486 0.161637 Co\n0.999799 0.665634 0.334358 Co\n0.500305 0.166768 0.833100 Co\n0.499815 0.498807 0.501300 Co\n0.000232 0.000690 0.999183 Co\n0.885714 0.919001 0.258463 O\n0.360171 0.417632 0.750959 O\n0.639901 0.249114 0.582285 O\n0.114258 0.740882 0.081307 O\n0.358403 0.096014 0.078265 O\n0.857933 0.580342 0.589848 O\n0.351726 0.744956 0.426017 O\n0.858565 0.256418 0.913568 O\n0.141895 0.086384 0.743573 O\n0.647429 0.574527 0.254860 O\n0.141783 0.410097 0.419689 O\n0.642693 0.922035 0.903791 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 4.082654702534201,
"density_atomic": 0.08312206029489583,
"volume": 240.61001290205166,
"volume_molar": 7.244936829807855,
"formula_full": "Na2 Co6 O12",
"formula_reduced": "Na(CoO2)3",
"formula_anonymous": "AB3C6",
"energy": -131.55231644,
"energy_per_atom": -6.577615822,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.48031644,
"band_gap": 0.8506,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999961,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.201000Z",
"spacegroup": 12
},
{
"id": "mp-1017340",
"created_at": "2022-09-04T14:42:13.894893Z",
"structure_string": "Na2 Mg12 C2\n1.0\n3.688589 0.000000 0.000000\n0.000000 6.877240 0.000000\n0.000000 0.000000 14.579131\nNa Mg C\n2 12 2\ndirect\n0.000000 0.500000 0.314961 Na\n0.000000 0.000000 0.814961 Na\n0.000000 0.311788 0.107046 Mg\n0.000000 0.688212 0.107046 Mg\n0.000000 0.000000 0.321074 Mg\n0.500000 0.776874 0.454103 Mg\n0.500000 0.223126 0.454103 Mg\n0.500000 0.000000 0.161122 Mg\n0.000000 0.811788 0.607046 Mg\n0.000000 0.188212 0.607046 Mg\n0.000000 0.500000 0.821074 Mg\n0.500000 0.276874 0.954103 Mg\n0.500000 0.723126 0.954103 Mg\n0.500000 0.500000 0.661122 Mg\n0.500000 0.500000 0.080544 C\n0.500000 0.000000 0.580544 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"C"
],
"chemical_system": "C-Mg-Na",
"density": 1.6238451663688536,
"density_atomic": 0.043262727599545504,
"volume": 369.8333620594021,
"volume_molar": 13.919928525411018,
"formula_full": "Na2 Mg12 C2",
"formula_reduced": "NaMg6C",
"formula_anonymous": "ABC6",
"energy": -33.79757874,
"energy_per_atom": -2.11234867125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.79757874,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.294000Z",
"spacegroup": 38
}
]
}