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=10409",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=10407",
"results": [
{
"id": "mp-767393",
"created_at": "2022-09-04T14:48:23.927538Z",
"structure_string": "Li15 Ti11 Nb5 O42\n1.0\n2.568965 -4.449578 0.000000\n2.568965 4.449578 0.000000\n0.000000 0.000000 33.169184\nLi Ti Nb O\n15 11 5 42\ndirect\n0.000000 0.000000 0.199006 Li\n0.666667 0.333333 0.053784 Li\n0.666667 0.333333 0.260851 Li\n0.666667 0.333333 0.446127 Li\n0.666667 0.333333 0.553488 Li\n0.666667 0.333333 0.719544 Li\n0.666667 0.333333 0.780455 Li\n0.666667 0.333333 0.946457 Li\n0.000000 0.000000 0.871286 Li\n0.000000 0.000000 0.372391 Li\n0.000000 0.000000 0.698565 Li\n0.333333 0.666667 0.303061 Li\n0.333333 0.666667 0.801417 Li\n0.333333 0.666667 0.628682 Li\n0.333333 0.666667 0.126897 Li\n0.000000 0.000000 0.080654 Ti\n0.000000 0.000000 0.989936 Ti\n0.000000 0.000000 0.489870 Ti\n0.000000 0.000000 0.580349 Ti\n0.000000 0.000000 0.286080 Ti\n0.000000 0.000000 0.783136 Ti\n0.333333 0.666667 0.716938 Ti\n0.333333 0.666667 0.510080 Ti\n0.333333 0.666667 0.419256 Ti\n0.333333 0.666667 0.010153 Ti\n0.333333 0.666667 0.919737 Ti\n0.666667 0.333333 0.145546 Nb\n0.666667 0.333333 0.354206 Nb\n0.666667 0.333333 0.643932 Nb\n0.666667 0.333333 0.856078 Nb\n0.333333 0.666667 0.216618 Nb\n0.670982 0.958108 0.250396 O\n0.703075 0.040403 0.107349 O\n0.715471 0.047781 0.819999 O\n0.688406 0.966028 0.534437 O\n0.666557 0.695859 0.749989 O\n0.962880 0.298726 0.607103 O\n0.959671 0.288174 0.320175 O\n0.688448 0.722521 0.034490 O\n0.701274 0.664154 0.607103 O\n0.711826 0.671497 0.320175 O\n0.034073 0.311552 0.034490 O\n0.277622 0.311594 0.534437 O\n0.952219 0.667691 0.819999 O\n0.959597 0.662672 0.107349 O\n0.033972 0.722378 0.534437 O\n0.332309 0.284529 0.819999 O\n0.337328 0.296925 0.107349 O\n0.041892 0.712875 0.250396 O\n0.996522 0.626484 0.392240 O\n0.000953 0.618947 0.680001 O\n0.055652 0.700492 0.965542 O\n0.277479 0.965927 0.034490 O\n0.328503 0.040329 0.320175 O\n0.335846 0.037120 0.607103 O\n0.304141 0.970697 0.749989 O\n0.997464 0.368024 0.892922 O\n0.005895 0.372186 0.178474 O\n0.299267 0.944096 0.465420 O\n0.370560 0.002536 0.892922 O\n0.029303 0.333443 0.749989 O\n0.366291 0.994105 0.178474 O\n0.055904 0.355171 0.465420 O\n0.299508 0.355160 0.965542 O\n0.617994 0.999047 0.680001 O\n0.287125 0.329018 0.250396 O\n0.629961 0.003478 0.392240 O\n0.644840 0.944348 0.965542 O\n0.381053 0.382006 0.680001 O\n0.373516 0.370039 0.392240 O\n0.644829 0.700733 0.465420 O\n0.627814 0.633709 0.178474 O\n0.631976 0.629440 0.892922 O\n",
"nsites": 73,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O-Ti",
"density": 3.86974952663067,
"density_atomic": 0.09626780404758035,
"volume": 758.3012900545623,
"volume_molar": 6.255612475613922,
"formula_full": "Li15 Ti11 Nb5 O42",
"formula_reduced": "Li15Ti11Nb5O42",
"formula_anonymous": "A5B11C15D42",
"energy": -597.38483011,
"energy_per_atom": -8.183353837123288,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.53083011,
"band_gap": 2.2795,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:03.982000Z",
"spacegroup": 143
},
{
"id": "mp-1206977",
"created_at": "2022-09-04T14:48:23.936338Z",
"structure_string": "Gd1 Ni1 As1\n1.0\n2.043361 -3.539206 0.000000\n2.043361 3.539206 0.000000\n0.000000 0.000000 3.898089\nGd Ni As\n1 1 1\ndirect\n0.333333 0.666667 0.500000 Gd\n0.666667 0.333333 0.000000 Ni\n0.000000 0.000000 0.000000 As\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Gd",
"Ni",
"As"
],
"chemical_system": "As-Gd-Ni",
"density": 8.5665878911548,
"density_atomic": 0.05320942512637192,
"volume": 56.38098876045036,
"volume_molar": 11.317808350113665,
"formula_full": "Gd1 Ni1 As1",
"formula_reduced": "GdNiAs",
"formula_anonymous": "ABC",
"energy": -27.681139970000004,
"energy_per_atom": -9.227046656666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.681139970000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1578797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:33.922000Z",
"spacegroup": 187
},
{
"id": "mp-1180608",
"created_at": "2022-09-04T14:48:23.940742Z",
"structure_string": "Li2 U2 As2 H16 O20\n1.0\n7.143804 0.000000 0.000000\n0.000000 7.143804 0.000000\n0.000000 0.000000 9.441111\nLi U As H O\n2 2 2 16 20\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.894374 U\n0.500000 0.000000 0.105626 U\n0.500000 0.500000 0.000000 As\n0.000000 0.000000 0.000000 As\n0.178370 0.357537 0.387142 H\n0.821630 0.642463 0.387142 H\n0.857537 0.321630 0.387142 H\n0.142463 0.678370 0.387142 H\n0.321630 0.142463 0.612858 H\n0.678370 0.857537 0.612858 H\n0.642463 0.178370 0.612858 H\n0.357537 0.821630 0.612858 H\n0.090171 0.829784 0.276525 H\n0.909829 0.170216 0.276525 H\n0.329784 0.409829 0.276525 H\n0.670216 0.590171 0.276525 H\n0.409829 0.670216 0.723475 H\n0.590171 0.329784 0.723475 H\n0.170216 0.090171 0.723475 H\n0.829784 0.909829 0.723475 H\n0.000000 0.500000 0.702335 O\n0.500000 0.000000 0.297665 O\n0.000000 0.500000 0.087002 O\n0.500000 0.000000 0.912998 O\n0.947861 0.818203 0.887414 O\n0.052139 0.181797 0.887414 O\n0.318203 0.552139 0.887414 O\n0.681797 0.447861 0.887414 O\n0.552139 0.681797 0.112586 O\n0.447861 0.318203 0.112586 O\n0.181797 0.947861 0.112586 O\n0.818203 0.052139 0.112586 O\n0.285091 0.443262 0.372516 O\n0.714909 0.556738 0.372516 O\n0.943262 0.214909 0.372516 O\n0.056738 0.785091 0.372516 O\n0.214909 0.056738 0.627484 O\n0.785091 0.943262 0.627484 O\n0.556738 0.285091 0.627484 O\n0.443262 0.714909 0.627484 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Li",
"U",
"As",
"H",
"O"
],
"chemical_system": "As-H-Li-O-U",
"density": 3.3633447620328862,
"density_atomic": 0.08717001596576099,
"volume": 481.817050675968,
"volume_molar": 6.908500237473173,
"formula_full": "Li2 U2 As2 H16 O20",
"formula_reduced": "LiUAs(H4O5)2",
"formula_anonymous": "ABCD8E10",
"energy": -268.48476594,
"energy_per_atom": -6.392494427142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.74476594,
"band_gap": 2.5412,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:08.821000Z",
"spacegroup": 85
},
{
"id": "mp-1046379",
"created_at": "2022-09-04T14:48:23.945856Z",
"structure_string": "Sr4 Zn4 Co4 P8 O32\n1.0\n3.929537 6.352872 -3.557093\n-6.850891 6.422520 -1.328322\n-0.065596 -0.049398 9.411060\nSr Zn Co P O\n4 4 4 8 32\ndirect\n0.523847 0.275399 0.050446 Sr\n0.023856 0.775417 0.050465 Sr\n0.476143 0.724595 0.949527 Sr\n0.976116 0.224575 0.949494 Sr\n0.686010 0.693867 0.645616 Zn\n0.185989 0.193888 0.645599 Zn\n0.313958 0.306149 0.354400 Zn\n0.814014 0.806126 0.354412 Zn\n0.239700 0.608319 0.559460 Co\n0.260343 0.891668 0.440581 Co\n0.739693 0.108310 0.559387 Co\n0.760288 0.391679 0.440527 Co\n0.409195 0.014510 0.234024 P\n0.909225 0.514510 0.234035 P\n0.590803 0.985504 0.765979 P\n0.090767 0.485497 0.765965 P\n0.432630 0.589968 0.300918 P\n0.932641 0.089939 0.300916 P\n0.567369 0.410020 0.699078 P\n0.067391 0.910063 0.699106 P\n0.682574 0.873125 0.896142 O\n0.182595 0.373122 0.896122 O\n0.317427 0.126894 0.103878 O\n0.817387 0.626871 0.103861 O\n0.569921 0.904446 0.210910 O\n0.069897 0.404410 0.210871 O\n0.430094 0.095569 0.789119 O\n0.930096 0.595599 0.789136 O\n0.728147 0.069318 0.763296 O\n0.228129 0.569314 0.763311 O\n0.271852 0.930677 0.236692 O\n0.771873 0.430678 0.236678 O\n0.533591 0.581702 0.696749 O\n0.033635 0.081742 0.696806 O\n0.466424 0.418287 0.303260 O\n0.966439 0.918251 0.303224 O\n0.875413 0.874516 0.579731 O\n0.375401 0.374456 0.579758 O\n0.124593 0.125533 0.420255 O\n0.624584 0.625557 0.420250 O\n0.629136 0.367329 0.867746 O\n0.129182 0.867301 0.867758 O\n0.370853 0.632661 0.132248 O\n0.870849 0.132691 0.132264 O\n0.480610 0.108611 0.394596 O\n0.980674 0.608611 0.394609 O\n0.519345 0.891404 0.605406 O\n0.019316 0.391385 0.605399 O\n0.786162 0.163847 0.365560 O\n0.286138 0.663869 0.365551 O\n0.213846 0.836142 0.634451 O\n0.713841 0.336080 0.634428 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Sr",
"Zn",
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P-Sr-Zn",
"density": 4.1407013126033005,
"density_atomic": 0.08065751493253182,
"volume": 644.7012413350054,
"volume_molar": 7.466310814357947,
"formula_full": "Sr4 Zn4 Co4 P8 O32",
"formula_reduced": "SrZnCo(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -377.96842659,
"energy_per_atom": -7.2686235882692305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.43242659,
"band_gap": 2.934,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:23.924000Z",
"spacegroup": 2
},
{
"id": "mp-1181908",
"created_at": "2022-09-04T14:48:23.950155Z",
"structure_string": "Ni2 H40 Se4 N4 O28\n1.0\n8.952759 0.000000 -2.620996\n0.000000 12.843613 0.000000\n0.051562 0.000000 6.549916\nNi H Se N O\n2 40 4 4 28\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.574066 0.169727 0.203232 H\n0.925934 0.669727 0.796768 H\n0.425934 0.830273 0.796768 H\n0.074066 0.330273 0.203232 H\n0.730506 0.200200 0.402984 H\n0.769494 0.700200 0.597016 H\n0.269494 0.799800 0.597016 H\n0.230506 0.299800 0.402984 H\n0.564503 0.178737 0.453107 H\n0.935497 0.678737 0.546893 H\n0.435497 0.821263 0.546893 H\n0.064503 0.321263 0.453107 H\n0.660918 0.077585 0.379541 H\n0.839082 0.577585 0.620459 H\n0.339082 0.922415 0.620459 H\n0.160918 0.422415 0.379541 H\n0.714067 0.416199 0.309740 H\n0.785933 0.916199 0.690260 H\n0.285933 0.583801 0.690260 H\n0.214067 0.083801 0.309740 H\n0.746777 0.379039 0.093397 H\n0.753223 0.879039 0.906603 H\n0.253223 0.620961 0.906603 H\n0.246777 0.120961 0.093397 H\n0.238507 0.404571 0.946200 H\n0.261493 0.904571 0.053800 H\n0.761493 0.595429 0.053800 H\n0.738507 0.095429 0.946200 H\n0.366138 0.319969 0.012854 H\n0.133862 0.819969 0.987146 H\n0.633862 0.680031 0.987146 H\n0.866138 0.180031 0.012854 H\n0.400739 0.558107 0.323594 H\n0.099261 0.058107 0.676406 H\n0.599261 0.441893 0.676406 H\n0.900739 0.941893 0.323594 H\n0.524736 0.640843 0.315669 H\n0.975264 0.140843 0.684331 H\n0.475264 0.359157 0.684331 H\n0.024736 0.859157 0.315669 H\n0.912362 0.364261 0.741616 Se\n0.587638 0.864261 0.258384 Se\n0.087638 0.635739 0.258384 Se\n0.412362 0.135739 0.741616 Se\n0.633448 0.156627 0.359614 N\n0.866552 0.656627 0.640386 N\n0.366552 0.843373 0.640386 N\n0.133448 0.343373 0.359614 N\n0.919515 0.263183 0.579258 O\n0.580485 0.763183 0.420742 O\n0.080485 0.736817 0.420742 O\n0.419515 0.236817 0.579258 O\n0.070187 0.431357 0.787899 O\n0.429813 0.931357 0.212101 O\n0.929813 0.568643 0.212101 O\n0.570187 0.068643 0.787899 O\n0.771557 0.441888 0.611000 O\n0.728443 0.941888 0.389000 O\n0.228443 0.558112 0.389000 O\n0.271557 0.058112 0.611000 O\n0.884328 0.318653 0.968984 O\n0.615672 0.818653 0.031016 O\n0.115672 0.681347 0.031016 O\n0.384328 0.181347 0.968984 O\n0.666676 0.394831 0.161273 O\n0.833324 0.894831 0.838727 O\n0.333324 0.605169 0.838727 O\n0.166676 0.105169 0.161273 O\n0.341245 0.392625 0.040775 O\n0.158755 0.892625 0.959225 O\n0.658755 0.607375 0.959225 O\n0.841245 0.107375 0.040775 O\n0.495767 0.566715 0.285008 O\n0.004233 0.066715 0.714992 O\n0.504233 0.433285 0.714992 O\n0.995767 0.933285 0.285008 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Ni",
"H",
"Se",
"N",
"O"
],
"chemical_system": "H-N-Ni-O-Se",
"density": 2.1503564466385527,
"density_atomic": 0.10332728678873158,
"volume": 754.8828816098008,
"volume_molar": 5.828219192780302,
"formula_full": "Ni2 H40 Se4 N4 O28",
"formula_reduced": "NiH20Se2(NO7)2",
"formula_anonymous": "AB2C2D14E20",
"energy": -420.69384901,
"energy_per_atom": -5.3935108847435895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -394.93184901,
"band_gap": 3.7031,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0005336,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:10.427000Z",
"spacegroup": 14
},
{
"id": "mp-1018942",
"created_at": "2022-09-04T14:48:24.852515Z",
"structure_string": "Pr2 Tl2 Cd2\n1.0\n2.528627 -4.379710 0.000000\n2.528627 4.379710 0.000000\n0.000000 0.000000 7.633736\nPr Tl Cd\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n0.333333 0.666667 0.250000 Cd\n0.666667 0.333333 0.750000 Cd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"Tl",
"Cd"
],
"chemical_system": "Cd-Pr-Tl",
"density": 8.99010155826737,
"density_atomic": 0.03548575031150137,
"volume": 169.08195394857765,
"volume_molar": 16.970588777569542,
"formula_full": "Pr2 Tl2 Cd2",
"formula_reduced": "PrTlCd",
"formula_anonymous": "ABC",
"energy": -18.16006242,
"energy_per_atom": -3.02667707,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.16006242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0172611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:47.770000Z",
"spacegroup": 194
},
{
"id": "mp-560306",
"created_at": "2022-09-04T14:48:23.952314Z",
"structure_string": "Rb4 Mn16 P12 O48\n1.0\n6.532987 0.000000 0.000000\n0.000000 10.044982 0.000000\n0.000000 0.000000 16.979676\nRb Mn P O\n4 16 12 48\ndirect\n0.000000 0.706755 0.532838 Rb\n0.500000 0.793245 0.032838 Rb\n0.000000 0.293245 0.467162 Rb\n0.500000 0.206755 0.967162 Rb\n0.000000 0.020419 0.860496 Mn\n0.748610 0.248276 0.203677 Mn\n0.000000 0.539904 0.095643 Mn\n0.500000 0.520419 0.639504 Mn\n0.500000 0.039904 0.404357 Mn\n0.500000 0.960096 0.595643 Mn\n0.000000 0.979581 0.139504 Mn\n0.748610 0.751724 0.796323 Mn\n0.000000 0.460096 0.904357 Mn\n0.248610 0.748276 0.296323 Mn\n0.500000 0.479581 0.360496 Mn\n0.251390 0.248276 0.203677 Mn\n0.751390 0.251724 0.703677 Mn\n0.251390 0.751724 0.796323 Mn\n0.248610 0.251724 0.703677 Mn\n0.751390 0.748276 0.296323 Mn\n0.500000 0.539845 0.168434 P\n0.500000 0.460155 0.831566 P\n0.500000 0.713940 0.463060 P\n0.000000 0.960155 0.668434 P\n0.000000 0.541033 0.717047 P\n0.000000 0.458967 0.282953 P\n0.000000 0.213940 0.036940 P\n0.500000 0.958967 0.217047 P\n0.000000 0.039845 0.331566 P\n0.000000 0.786060 0.963060 P\n0.500000 0.041033 0.782953 P\n0.500000 0.286060 0.536940 P\n0.689197 0.329706 0.587604 O\n0.000000 0.114363 0.685032 O\n0.310803 0.329706 0.587604 O\n0.803167 0.408392 0.323093 O\n0.306274 0.581400 0.124015 O\n0.500000 0.614363 0.814968 O\n0.500000 0.612426 0.252711 O\n0.500000 0.113676 0.226710 O\n0.189197 0.170294 0.087604 O\n0.303167 0.091608 0.823093 O\n0.000000 0.885637 0.314968 O\n0.000000 0.887574 0.752711 O\n0.803167 0.591608 0.676907 O\n0.693726 0.581400 0.124015 O\n0.696833 0.908392 0.176907 O\n0.500000 0.105572 0.697346 O\n0.500000 0.354064 0.456401 O\n0.500000 0.645936 0.543599 O\n0.689197 0.670294 0.412396 O\n0.000000 0.613676 0.273290 O\n0.000000 0.386324 0.726710 O\n0.696833 0.091608 0.823093 O\n0.000000 0.605572 0.802654 O\n0.500000 0.886324 0.773290 O\n0.810803 0.170294 0.087604 O\n0.000000 0.145936 0.956401 O\n0.500000 0.894428 0.302654 O\n0.000000 0.632982 0.978089 O\n0.196833 0.591608 0.676907 O\n0.303167 0.908392 0.176907 O\n0.193726 0.081400 0.375985 O\n0.806274 0.918600 0.624015 O\n0.806274 0.081400 0.375985 O\n0.500000 0.867018 0.478089 O\n0.000000 0.394428 0.197346 O\n0.693726 0.418600 0.875985 O\n0.500000 0.132982 0.521911 O\n0.810803 0.829706 0.912396 O\n0.500000 0.385637 0.185032 O\n0.189197 0.829706 0.912396 O\n0.000000 0.112426 0.247289 O\n0.306274 0.418600 0.875985 O\n0.000000 0.854064 0.043599 O\n0.000000 0.367018 0.021911 O\n0.500000 0.387574 0.747289 O\n0.310803 0.670294 0.412396 O\n0.193726 0.918600 0.624015 O\n0.196833 0.408392 0.323093 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Rb",
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P-Rb",
"density": 3.517786018002907,
"density_atomic": 0.0717958978876991,
"volume": 1114.2697891338235,
"volume_molar": 8.387861893474254,
"formula_full": "Rb4 Mn16 P12 O48",
"formula_reduced": "RbMn4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -657.9939381099998,
"energy_per_atom": -8.224924226374998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -598.32993811,
"band_gap": 3.3576,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.9989589,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:06.787000Z",
"spacegroup": 58
},
{
"id": "mp-29893",
"created_at": "2022-09-04T14:48:23.956669Z",
"structure_string": "Hg8 Mo4 O16\n1.0\n9.438288 0.000000 0.000000\n0.000000 5.289485 0.000000\n0.000000 1.807244 11.050336\nHg Mo O\n8 4 16\ndirect\n0.871899 0.335303 0.936462 Hg\n0.371899 0.664697 0.563538 Hg\n0.128101 0.664697 0.063538 Hg\n0.628101 0.335303 0.436462 Hg\n0.793586 0.550855 0.576466 Hg\n0.293586 0.449145 0.923534 Hg\n0.206414 0.449145 0.423534 Hg\n0.706414 0.550855 0.076466 Hg\n0.037367 0.968558 0.716590 Mo\n0.537367 0.031442 0.783410 Mo\n0.962633 0.031442 0.283410 Mo\n0.462633 0.968558 0.216590 Mo\n0.906833 0.711162 0.716479 O\n0.406833 0.288838 0.783521 O\n0.093167 0.288838 0.283521 O\n0.593167 0.711162 0.216479 O\n0.513522 0.787698 0.910148 O\n0.013522 0.212302 0.589852 O\n0.486478 0.212302 0.089852 O\n0.986478 0.787698 0.410148 O\n0.209681 0.835960 0.710577 O\n0.709681 0.164040 0.789423 O\n0.790319 0.164040 0.289423 O\n0.290319 0.835960 0.210577 O\n0.971593 0.898824 0.142333 O\n0.471593 0.101176 0.357667 O\n0.028407 0.101176 0.857667 O\n0.528407 0.898824 0.642333 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Hg",
"Mo",
"O"
],
"chemical_system": "Hg-Mo-O",
"density": 6.755863731580998,
"density_atomic": 0.05075466114895272,
"volume": 551.6734693159854,
"volume_molar": 11.86519744920859,
"formula_full": "Hg8 Mo4 O16",
"formula_reduced": "Hg2MoO4",
"formula_anonymous": "AB2C4",
"energy": -162.90674339,
"energy_per_atom": -5.818097978214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.10674339,
"band_gap": 2.0451,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012851,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:30.541000Z",
"spacegroup": 14
},
{
"id": "mp-778230",
"created_at": "2022-09-04T14:48:23.960309Z",
"structure_string": "Li4 V3 Cr3 Cu2 O16\n1.0\n5.838725 0.000000 0.000000\n-2.864662 5.094390 0.000000\n-0.105061 -0.580788 9.733093\nLi V Cr Cu O\n4 3 3 2 16\ndirect\n0.316824 0.656159 0.097583 Li\n0.017980 0.033396 0.004681 Li\n0.024223 0.015104 0.507421 Li\n0.646644 0.323817 0.605416 Li\n0.790640 0.641591 0.273224 V\n0.139908 0.814599 0.789449 V\n0.328305 0.117109 0.297223 V\n0.655860 0.848106 0.782537 Cr\n0.171340 0.344125 0.786974 Cr\n0.850310 0.179310 0.287042 Cr\n0.351042 0.662811 0.516527 Cu\n0.671552 0.333415 0.999259 Cu\n0.704706 0.842474 0.392154 O\n0.472694 0.514653 0.667161 O\n0.331166 0.693716 0.894413 O\n0.995309 0.991435 0.687836 O\n0.009660 0.985380 0.188570 O\n0.193594 0.322050 0.394799 O\n0.456206 0.956708 0.661005 O\n0.014597 0.518636 0.673824 O\n0.848567 0.175925 0.898338 O\n0.183209 0.843670 0.396518 O\n0.961625 0.478866 0.168471 O\n0.500220 0.017746 0.180039 O\n0.669067 0.345981 0.391724 O\n0.856532 0.703715 0.894379 O\n0.511836 0.479445 0.161943 O\n0.326678 0.160357 0.893648 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-Li-O-V",
"density": 4.127764352062652,
"density_atomic": 0.09671569305346371,
"volume": 289.5083426070453,
"volume_molar": 6.226642822764043,
"formula_full": "Li4 V3 Cr3 Cu2 O16",
"formula_reduced": "Li4V3Cr3(CuO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -209.9146512,
"energy_per_atom": -7.4969518285714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.8256512,
"band_gap": 0.0015,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.034695,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:11.727000Z",
"spacegroup": 1
},
{
"id": "mp-1520399",
"created_at": "2022-09-04T14:48:23.963214Z",
"structure_string": "Ba1 Na1 Dy1 W1 O6\n1.0\n-0.000000 -4.201549 -4.201549\n4.201549 0.000000 -4.201549\n4.201549 -4.201549 -0.000000\nBa Na Dy W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n-0.000000 0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 W\n0.732782 0.267218 0.267218 O\n0.267218 0.732782 0.732782 O\n0.732782 0.267218 0.732782 O\n0.267218 0.732782 0.267218 O\n0.732782 0.732782 0.267218 O\n0.267218 0.267218 0.732782 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Dy",
"W",
"O"
],
"chemical_system": "Ba-Dy-Na-O-W",
"density": 6.7461850239770795,
"density_atomic": 0.06741269753873647,
"volume": 148.34000663233854,
"volume_molar": 8.933244002792764,
"formula_full": "Ba1 Na1 Dy1 W1 O6",
"formula_reduced": "BaNaDyWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.79713326,
"energy_per_atom": -7.979713326,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.23713326,
"band_gap": 2.8635,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.123000Z",
"spacegroup": 216
},
{
"id": "mp-1094417",
"created_at": "2022-09-04T14:48:23.975554Z",
"structure_string": "Mg12 Ti12\n1.0\n4.796629 0.000000 0.000000\n0.000000 6.234573 0.000000\n0.000000 0.000000 15.833607\nMg Ti\n12 12\ndirect\n0.750000 0.871299 0.972632 Mg\n0.750000 0.381219 0.969247 Mg\n0.750000 0.122093 0.806824 Mg\n0.250000 0.122093 0.693176 Mg\n0.250000 0.871299 0.527368 Mg\n0.250000 0.381219 0.530753 Mg\n0.750000 0.618781 0.469247 Mg\n0.750000 0.128701 0.472632 Mg\n0.750000 0.877907 0.306824 Mg\n0.250000 0.877907 0.193176 Mg\n0.250000 0.618781 0.030753 Mg\n0.250000 0.128701 0.027368 Mg\n0.250000 0.842549 0.851657 Ti\n0.250000 0.404019 0.847254 Ti\n0.750000 0.626474 0.799550 Ti\n0.250000 0.626474 0.700450 Ti\n0.750000 0.842549 0.648343 Ti\n0.750000 0.404019 0.652746 Ti\n0.250000 0.595981 0.347254 Ti\n0.250000 0.157451 0.351657 Ti\n0.750000 0.373526 0.299550 Ti\n0.250000 0.373526 0.200450 Ti\n0.750000 0.595981 0.152746 Ti\n0.750000 0.157451 0.148343 Ti\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 3.0372208980187643,
"density_atomic": 0.05068606044838285,
"volume": 473.50296684511267,
"volume_molar": 11.88125631924534,
"formula_full": "Mg12 Ti12",
"formula_reduced": "MgTi",
"formula_anonymous": "AB",
"energy": -110.41727771,
"energy_per_atom": -4.600719904583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.41727771,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2679371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:02.496000Z",
"spacegroup": 57
},
{
"id": "mp-28631",
"created_at": "2022-09-04T14:48:23.981247Z",
"structure_string": "Nd2 Mo16 O28\n1.0\n5.407883 -6.199372 0.000000\n5.407883 6.199372 0.000000\n0.000000 0.000000 9.412867\nNd Mo O\n2 16 28\ndirect\n0.456781 0.543219 0.000000 Nd\n0.956781 0.043219 0.500000 Nd\n0.238262 0.899074 0.854479 Mo\n0.460686 0.884235 0.370924 Mo\n0.115765 0.539314 0.629076 Mo\n0.960686 0.384235 0.129076 Mo\n0.615765 0.039314 0.870924 Mo\n0.335921 0.494235 0.356843 Mo\n0.505765 0.664079 0.643157 Mo\n0.835921 0.994235 0.143157 Mo\n0.005765 0.164079 0.856843 Mo\n0.100926 0.761738 0.145521 Mo\n0.365913 0.260515 0.627146 Mo\n0.239485 0.134087 0.127146 Mo\n0.865913 0.760515 0.872854 Mo\n0.600926 0.261738 0.354479 Mo\n0.738262 0.399074 0.645521 Mo\n0.739485 0.634087 0.372854 Mo\n0.258443 0.941477 0.253336 O\n0.308929 0.691071 0.500000 O\n0.808929 0.191071 0.000000 O\n0.780687 0.219313 0.500000 O\n0.280687 0.719313 0.000000 O\n0.663885 0.815717 0.497108 O\n0.184283 0.336115 0.502892 O\n0.163885 0.315717 0.002892 O\n0.684283 0.836115 0.997108 O\n0.518121 0.666294 0.253600 O\n0.333706 0.481879 0.746400 O\n0.018121 0.166294 0.246400 O\n0.833706 0.981879 0.753600 O\n0.912724 0.823040 0.292855 O\n0.176960 0.087276 0.707145 O\n0.412724 0.323040 0.207145 O\n0.451047 0.864408 0.758333 O\n0.135592 0.548953 0.241667 O\n0.951047 0.364408 0.741667 O\n0.635592 0.048953 0.258333 O\n0.558523 0.241557 0.753336 O\n0.758443 0.441477 0.246664 O\n0.058523 0.741557 0.746664 O\n0.676960 0.587276 0.792855 O\n0.391350 0.072362 0.980277 O\n0.927638 0.608650 0.019723 O\n0.891350 0.572362 0.519723 O\n0.427638 0.108650 0.480277 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O",
"density": 5.976353978071942,
"density_atomic": 0.07288378682659447,
"volume": 631.1417395125677,
"volume_molar": 8.262661727947687,
"formula_full": "Nd2 Mo16 O28",
"formula_reduced": "Nd(Mo4O7)2",
"formula_anonymous": "AB8C14",
"energy": -407.05167059,
"energy_per_atom": -8.848949360652174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.58367059,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.0005957,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:03.328000Z",
"spacegroup": 41
}
]
}