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_stable&page=12146",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12144",
"results": [
{
"id": "mp-1197606",
"created_at": "2022-09-04T14:48:28.332760Z",
"structure_string": "Hg4 C6 I14 N18\n1.0\n6.390637 6.049507 0.000000\n-6.390637 6.049507 0.000000\n0.000000 4.167653 17.130885\nHg C I N\n4 6 14 18\ndirect\n0.064029 0.097341 0.133095 Hg\n0.902659 0.935971 0.366905 Hg\n0.935971 0.902659 0.866905 Hg\n0.097341 0.064029 0.633095 Hg\n0.423506 0.576494 0.250000 C\n0.576494 0.423506 0.750000 C\n0.569300 0.749182 0.052316 C\n0.250818 0.430700 0.447684 C\n0.430700 0.250818 0.947684 C\n0.749182 0.569300 0.552316 C\n0.914391 0.244043 0.016634 I\n0.755957 0.085609 0.483366 I\n0.085609 0.755957 0.983366 I\n0.244043 0.914391 0.516634 I\n0.981632 0.724803 0.152839 I\n0.275197 0.018368 0.347161 I\n0.018368 0.275197 0.847161 I\n0.724803 0.981632 0.652839 I\n0.350246 0.070414 0.175224 I\n0.929586 0.649754 0.324776 I\n0.649754 0.929586 0.824776 I\n0.070414 0.350246 0.675224 I\n0.826290 0.173710 0.250000 I\n0.173710 0.826290 0.750000 I\n0.530899 0.469101 0.250000 N\n0.469101 0.530899 0.750000 N\n0.293986 0.490839 0.259349 N\n0.509161 0.706014 0.240651 N\n0.706014 0.509161 0.740651 N\n0.490839 0.293986 0.759349 N\n0.514262 0.602124 0.079759 N\n0.397876 0.485738 0.420241 N\n0.485738 0.397876 0.920241 N\n0.602124 0.514262 0.579759 N\n0.649015 0.861632 0.021396 N\n0.138368 0.350985 0.478604 N\n0.350985 0.138368 0.978604 N\n0.861632 0.649015 0.521396 N\n0.392138 0.527709 0.092199 N\n0.472291 0.607862 0.407801 N\n0.607862 0.472291 0.907801 N\n0.527709 0.392138 0.592199 N\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Hg",
"C",
"I",
"N"
],
"chemical_system": "C-Hg-I-N",
"density": 3.639596411812158,
"density_atomic": 0.03170847547866607,
"volume": 1324.566992451536,
"volume_molar": 18.99221160617383,
"formula_full": "Hg4 C6 I14 N18",
"formula_reduced": "Hg2C3I7N9",
"formula_anonymous": "A2B3C7D9",
"energy": -207.19868138,
"energy_per_atom": -4.9333019376190475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.39468138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9747898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:18.637000Z",
"spacegroup": 15
},
{
"id": "mp-989602",
"created_at": "2022-09-04T14:48:28.338991Z",
"structure_string": "La1 Re1 N3\n1.0\n3.969890 0.000000 0.000000\n0.000000 3.969890 0.000000\n0.000000 0.000000 3.969890\nLa Re N\n1 1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Re\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"Re",
"N"
],
"chemical_system": "La-N-Re",
"density": 9.74398467334756,
"density_atomic": 0.07991615574513052,
"volume": 62.56557204710966,
"volume_molar": 7.535573631952315,
"formula_full": "La1 Re1 N3",
"formula_reduced": "LaReN3",
"formula_anonymous": "ABC3",
"energy": -47.14726941000001,
"energy_per_atom": -9.429453882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.06426941000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:21.080000Z",
"spacegroup": 221
},
{
"id": "mp-13753",
"created_at": "2022-09-04T14:48:28.353998Z",
"structure_string": "Sm4 P20 O56\n1.0\n9.112754 0.000000 0.000000\n0.000000 8.887403 0.000000\n0.000000 0.068012 13.113042\nSm P O\n4 20 56\ndirect\n0.311774 0.723718 0.499246 Sm\n0.811774 0.276282 0.000754 Sm\n0.688226 0.276282 0.500754 Sm\n0.188226 0.723718 0.999246 Sm\n0.001803 0.995937 0.173258 P\n0.501803 0.004063 0.326742 P\n0.998197 0.004063 0.826742 P\n0.498197 0.995937 0.673258 P\n0.003137 0.494943 0.201384 P\n0.503137 0.505057 0.298616 P\n0.996863 0.505057 0.798616 P\n0.496863 0.494943 0.701384 P\n0.953648 0.756968 0.335136 P\n0.453648 0.243032 0.164864 P\n0.046352 0.243032 0.664864 P\n0.546352 0.756968 0.835136 P\n0.049039 0.231819 0.335875 P\n0.549039 0.768181 0.164125 P\n0.950961 0.768181 0.664125 P\n0.450961 0.231819 0.835875 P\n0.254229 0.316147 0.500079 P\n0.754229 0.683853 0.999921 P\n0.745771 0.683853 0.499921 P\n0.245771 0.316147 0.000079 P\n0.121281 0.919811 0.115886 O\n0.621281 0.080189 0.384114 O\n0.878719 0.080189 0.884114 O\n0.378719 0.919811 0.615886 O\n0.115775 0.586100 0.147066 O\n0.615775 0.413900 0.352934 O\n0.884225 0.413900 0.852934 O\n0.384225 0.586100 0.647066 O\n0.883918 0.082357 0.120834 O\n0.383918 0.917643 0.379166 O\n0.116082 0.917643 0.879166 O\n0.616082 0.082357 0.620834 O\n0.884730 0.411670 0.147886 O\n0.384730 0.588330 0.352114 O\n0.115270 0.588330 0.852114 O\n0.615270 0.411670 0.647886 O\n0.919639 0.874168 0.247837 O\n0.419639 0.125832 0.252163 O\n0.080361 0.125832 0.752163 O\n0.081598 0.099289 0.259820 O\n0.580361 0.874168 0.747837 O\n0.422411 0.401908 0.213615 O\n0.077589 0.401908 0.713615 O\n0.577589 0.598092 0.786385 O\n0.190128 0.470560 0.496908 O\n0.690128 0.529440 0.003092 O\n0.809872 0.529440 0.503092 O\n0.309872 0.470560 0.996908 O\n0.085163 0.287180 0.999879 O\n0.585163 0.712820 0.500121 O\n0.914837 0.712820 0.000121 O\n0.414837 0.287180 0.499879 O\n0.315015 0.212164 0.909076 O\n0.815015 0.787836 0.590924 O\n0.684985 0.787836 0.090924 O\n0.184985 0.212164 0.409076 O\n0.404690 0.773847 0.888614 O\n0.904690 0.226153 0.611386 O\n0.595310 0.226153 0.111386 O\n0.095310 0.773847 0.388614 O\n0.596249 0.231954 0.885611 O\n0.096249 0.768046 0.614389 O\n0.403751 0.768046 0.114389 O\n0.903751 0.231954 0.385611 O\n0.312177 0.221113 0.097183 O\n0.812177 0.778887 0.402817 O\n0.687823 0.778887 0.902817 O\n0.187823 0.221113 0.597183 O\n0.407258 0.379645 0.775079 O\n0.907258 0.620355 0.724921 O\n0.592742 0.620355 0.224921 O\n0.092742 0.379645 0.275079 O\n0.418402 0.099289 0.759820 O\n0.918402 0.900711 0.740180 O\n0.581598 0.900711 0.240180 O\n0.922411 0.598092 0.286385 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Sm",
"P",
"O"
],
"chemical_system": "O-P-Sm",
"density": 3.309921555128096,
"density_atomic": 0.07532896743883272,
"volume": 1062.0084506662085,
"volume_molar": 7.994455472776781,
"formula_full": "Sm4 P20 O56",
"formula_reduced": "SmP5O14",
"formula_anonymous": "AB5C14",
"energy": -630.14004425,
"energy_per_atom": -7.8767505531249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -591.66804425,
"band_gap": 5.379,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.51e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:45.406000Z",
"spacegroup": 14
},
{
"id": "mp-12027",
"created_at": "2022-09-04T14:48:28.364868Z",
"structure_string": "Ta4 Tl4 Se12\n1.0\n3.650713 0.000000 0.000000\n0.000000 9.842243 0.000000\n0.000000 0.000000 15.345726\nTa Tl Se\n4 4 12\ndirect\n0.250000 0.158296 0.427988 Ta\n0.750000 0.841704 0.572012 Ta\n0.250000 0.658296 0.072012 Ta\n0.750000 0.341704 0.927988 Ta\n0.750000 0.999128 0.171976 Tl\n0.250000 0.000872 0.828024 Tl\n0.750000 0.499128 0.328024 Tl\n0.250000 0.500872 0.671976 Tl\n0.250000 0.028846 0.596451 Se\n0.750000 0.971154 0.403549 Se\n0.250000 0.528846 0.903549 Se\n0.750000 0.471154 0.096451 Se\n0.250000 0.243777 0.281455 Se\n0.750000 0.756223 0.718545 Se\n0.250000 0.743777 0.218545 Se\n0.750000 0.256223 0.781455 Se\n0.250000 0.188944 0.997822 Se\n0.750000 0.811056 0.002178 Se\n0.250000 0.688944 0.502178 Se\n0.750000 0.311056 0.497822 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ta",
"Tl",
"Se"
],
"chemical_system": "Se-Ta-Tl",
"density": 7.495276937329654,
"density_atomic": 0.0362719396711736,
"volume": 551.390418635224,
"volume_molar": 16.60275357368323,
"formula_full": "Ta4 Tl4 Se12",
"formula_reduced": "TaTlSe3",
"formula_anonymous": "ABC3",
"energy": -117.16102153,
"energy_per_atom": -5.8580510765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.49702153,
"band_gap": 0.2993000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029525,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:20.048000Z",
"spacegroup": 62
},
{
"id": "mp-1195680",
"created_at": "2022-09-04T14:48:28.069795Z",
"structure_string": "Ba14 Ga8 P18\n1.0\n6.769315 0.000000 0.000000\n0.000000 9.934842 0.000000\n0.000000 0.000000 16.797061\nBa Ga P\n14 8 18\ndirect\n0.447662 0.500000 0.783520 Ba\n0.447662 0.500000 0.216480 Ba\n0.552338 0.000000 0.716480 Ba\n0.552338 0.000000 0.283520 Ba\n0.940941 0.279387 0.875172 Ba\n0.940941 0.720613 0.875172 Ba\n0.940941 0.279387 0.124828 Ba\n0.940941 0.720613 0.124828 Ba\n0.059059 0.220613 0.624828 Ba\n0.059059 0.779387 0.624828 Ba\n0.059059 0.220613 0.375172 Ba\n0.059059 0.779387 0.375172 Ba\n0.400443 0.500000 0.500000 Ba\n0.599557 0.000000 0.000000 Ba\n0.767058 0.500000 0.377421 Ga\n0.767058 0.500000 0.622579 Ga\n0.232942 0.000000 0.122579 Ga\n0.232942 0.000000 0.877421 Ga\n0.574620 0.828071 0.500000 Ga\n0.574620 0.171929 0.500000 Ga\n0.425380 0.671929 0.000000 Ga\n0.425380 0.328071 0.000000 Ga\n0.564583 0.291615 0.373957 P\n0.564583 0.708385 0.373957 P\n0.564583 0.291615 0.626043 P\n0.564583 0.708385 0.626043 P\n0.435417 0.208385 0.126043 P\n0.435417 0.791615 0.126043 P\n0.435417 0.208385 0.873957 P\n0.435417 0.791615 0.873957 P\n0.976831 0.500000 0.264590 P\n0.976831 0.500000 0.735410 P\n0.023169 0.000000 0.235410 P\n0.023169 0.000000 0.764590 P\n0.690732 0.500000 0.000000 P\n0.309268 0.000000 0.500000 P\n0.161489 0.500000 0.000000 P\n0.838511 0.000000 0.500000 P\n0.951094 0.500000 0.500000 P\n0.048906 0.000000 0.000000 P\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"P"
],
"chemical_system": "Ba-Ga-P",
"density": 4.465623589571733,
"density_atomic": 0.035409598584481276,
"volume": 1129.6372057019175,
"volume_molar": 17.007085651175057,
"formula_full": "Ba14 Ga8 P18",
"formula_reduced": "Ba7Ga4P9",
"formula_anonymous": "A4B7C9",
"energy": -182.54470321,
"energy_per_atom": -4.56361758025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.54470321,
"band_gap": 0.8887,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028717,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:24.499000Z",
"spacegroup": 59
},
{
"id": "mp-1228514",
"created_at": "2022-09-04T14:48:28.077532Z",
"structure_string": "Ba1 Mg2 V6 Cu8 O26\n1.0\n6.080111 0.000000 0.000000\n0.000000 8.409526 0.000000\n0.000000 1.543327 10.783377\nBa Mg V Cu O\n1 2 6 8 26\ndirect\n0.000000 0.486044 0.911503 Ba\n0.000000 0.190196 0.150914 Mg\n0.500000 0.803197 0.865767 Mg\n0.000000 0.530945 0.288327 V\n0.500000 0.468684 0.707679 V\n0.000000 0.871809 0.997676 V\n0.500000 0.137627 0.002082 V\n0.000000 0.821042 0.625543 V\n0.500000 0.181277 0.372717 V\n0.750493 0.105369 0.730125 Cu\n0.250335 0.893592 0.270739 Cu\n0.749665 0.893592 0.270739 Cu\n0.249507 0.105369 0.730125 Cu\n0.000000 0.398334 0.601203 Cu\n0.500000 0.601861 0.387723 Cu\n0.000000 0.143109 0.441188 Cu\n0.500000 0.856177 0.557733 Cu\n0.000000 0.156876 0.620497 O\n0.500000 0.841955 0.378459 O\n0.000000 0.616794 0.633281 O\n0.500000 0.380695 0.375798 O\n0.000000 0.382287 0.423090 O\n0.500000 0.614956 0.573653 O\n0.000000 0.907901 0.471418 O\n0.500000 0.091598 0.526876 O\n0.000000 0.035176 0.887929 O\n0.500000 0.971889 0.109147 O\n0.000000 0.938889 0.159265 O\n0.500000 0.059990 0.842915 O\n0.771780 0.661290 0.281403 O\n0.264484 0.341746 0.723787 O\n0.735516 0.341746 0.723787 O\n0.228220 0.661290 0.281403 O\n0.776393 0.755846 0.970387 O\n0.260775 0.241715 0.023586 O\n0.739225 0.241715 0.023586 O\n0.223607 0.755846 0.970387 O\n0.000000 0.428807 0.163876 O\n0.500000 0.570852 0.831877 O\n0.752555 0.123560 0.299840 O\n0.250434 0.875899 0.699663 O\n0.749566 0.875899 0.699663 O\n0.247445 0.123560 0.299840 O\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"V",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Mg-O-V",
"density": 4.2643774964543635,
"density_atomic": 0.07798851323552414,
"volume": 551.3632484586627,
"volume_molar": 7.72183044676493,
"formula_full": "Ba1 Mg2 V6 Cu8 O26",
"formula_reduced": "BaMg2V6(Cu4O13)2",
"formula_anonymous": "AB2C6D8E26",
"energy": -304.43291228000004,
"energy_per_atom": -7.079835169302327,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.37091228,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:53.852000Z",
"spacegroup": 6
},
{
"id": "mp-1203485",
"created_at": "2022-09-04T14:48:28.079530Z",
"structure_string": "Fe12 B44 H4 O80\n1.0\n7.768381 0.000000 0.000000\n0.000000 8.308199 0.000000\n0.000000 0.000000 17.894777\nFe B H O\n12 44 4 80\ndirect\n0.000000 0.672105 0.839936 Fe\n0.500000 0.327895 0.339936 Fe\n0.500000 0.959558 0.202968 Fe\n0.000000 0.040442 0.702968 Fe\n0.500000 0.842438 0.757048 Fe\n0.000000 0.157562 0.257048 Fe\n0.500000 0.230746 0.627937 Fe\n0.000000 0.769254 0.127937 Fe\n0.000000 0.266809 0.960153 Fe\n0.500000 0.733191 0.460153 Fe\n0.500000 0.447846 0.897976 Fe\n0.000000 0.552154 0.397976 Fe\n0.665686 0.790761 0.911860 B\n0.334314 0.790761 0.911860 B\n0.834314 0.209239 0.411860 B\n0.165686 0.209239 0.411860 B\n0.826111 0.015448 0.845863 B\n0.173889 0.015448 0.845863 B\n0.673889 0.984552 0.345863 B\n0.326111 0.984552 0.345863 B\n0.830549 0.602847 0.999377 B\n0.169451 0.602847 0.999377 B\n0.669451 0.397153 0.499377 B\n0.330549 0.397153 0.499377 B\n0.662878 0.085382 0.962260 B\n0.337122 0.085382 0.962260 B\n0.837122 0.914618 0.462260 B\n0.162878 0.914618 0.462260 B\n0.667644 0.352117 0.038501 B\n0.332356 0.352117 0.038501 B\n0.832356 0.647883 0.538501 B\n0.167644 0.647883 0.538501 B\n0.835211 0.146897 0.557986 B\n0.164789 0.146897 0.557986 B\n0.664789 0.853103 0.057986 B\n0.335211 0.853103 0.057986 B\n0.832557 0.103329 0.095253 B\n0.167443 0.103329 0.095253 B\n0.667443 0.896671 0.595253 B\n0.332557 0.896671 0.595253 B\n0.666493 0.499573 0.748461 B\n0.333507 0.499573 0.748461 B\n0.833507 0.500427 0.248461 B\n0.166493 0.500427 0.248461 B\n0.831520 0.710899 0.683555 B\n0.168480 0.710899 0.683555 B\n0.668480 0.289101 0.183555 B\n0.331520 0.289101 0.183555 B\n0.661555 0.586734 0.133219 B\n0.338445 0.586734 0.133219 B\n0.838445 0.413266 0.633219 B\n0.161555 0.413266 0.633219 B\n0.666402 0.230778 0.771263 B\n0.333598 0.230778 0.771263 B\n0.833598 0.769222 0.271263 B\n0.166402 0.769222 0.271263 B\n0.894786 0.366597 0.830701 H\n0.105214 0.366597 0.830701 H\n0.605214 0.633403 0.330701 H\n0.394786 0.633403 0.330701 H\n0.804474 0.676754 0.925948 O\n0.195526 0.676754 0.925948 O\n0.695526 0.323246 0.425948 O\n0.304474 0.323246 0.425948 O\n0.698814 0.877619 0.276234 O\n0.301186 0.877619 0.276234 O\n0.801186 0.122381 0.776234 O\n0.198814 0.122381 0.776234 O\n0.696916 0.829206 0.670482 O\n0.303084 0.829206 0.670482 O\n0.803084 0.170794 0.170482 O\n0.196916 0.170794 0.170482 O\n0.500000 0.578713 0.745159 O\n0.000000 0.421287 0.245159 O\n0.500000 0.208983 0.186159 O\n0.000000 0.791017 0.686159 O\n0.000000 0.941908 0.837024 O\n0.500000 0.058092 0.337024 O\n0.500000 0.892557 0.091986 O\n0.000000 0.107443 0.591986 O\n0.804159 0.615672 0.751099 O\n0.195841 0.615672 0.751099 O\n0.695841 0.384328 0.251099 O\n0.304159 0.384328 0.251099 O\n0.500000 0.394631 0.007868 O\n0.000000 0.605369 0.507868 O\n0.807097 0.116929 0.912618 O\n0.192903 0.116929 0.912618 O\n0.692903 0.883071 0.412618 O\n0.307097 0.883071 0.412618 O\n0.000000 0.144737 0.065042 O\n0.500000 0.855263 0.565042 O\n0.800577 0.429377 0.994833 O\n0.199423 0.429377 0.994833 O\n0.699423 0.570623 0.494833 O\n0.300577 0.570623 0.494833 O\n0.500000 0.704179 0.908281 O\n0.000000 0.295821 0.408281 O\n0.693270 0.887833 0.844745 O\n0.306730 0.887833 0.844745 O\n0.806730 0.112167 0.344745 O\n0.193270 0.112167 0.344745 O\n0.673467 0.379776 0.812642 O\n0.326533 0.379776 0.812642 O\n0.826533 0.620224 0.312642 O\n0.173467 0.620224 0.312642 O\n0.695089 0.373682 0.686139 O\n0.304911 0.373682 0.686139 O\n0.804911 0.626318 0.186139 O\n0.195089 0.626318 0.186139 O\n0.500000 0.358901 0.530110 O\n0.000000 0.641099 0.030110 O\n0.696400 0.071371 0.598981 O\n0.303600 0.071371 0.598981 O\n0.803600 0.928629 0.098981 O\n0.196400 0.928629 0.098981 O\n0.666860 0.907219 0.979193 O\n0.333140 0.907219 0.979193 O\n0.833140 0.092781 0.479193 O\n0.166860 0.092781 0.479193 O\n0.697859 0.172516 0.038699 O\n0.302141 0.172516 0.038699 O\n0.802141 0.827484 0.538699 O\n0.197859 0.827484 0.538699 O\n0.676635 0.408981 0.117648 O\n0.323365 0.408981 0.117648 O\n0.823365 0.591019 0.617648 O\n0.176635 0.591019 0.617648 O\n0.698019 0.672215 0.057893 O\n0.301981 0.672215 0.057893 O\n0.801981 0.327785 0.557893 O\n0.198019 0.327785 0.557893 O\n0.500000 0.134051 0.932136 O\n0.000000 0.865949 0.432136 O\n0.500000 0.163527 0.753498 O\n0.000000 0.836473 0.253498 O\n0.000000 0.404757 0.856326 O\n0.500000 0.595243 0.356326 O\n0.500000 0.629889 0.163905 O\n0.000000 0.370111 0.663905 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Fe",
"B",
"H",
"O"
],
"chemical_system": "B-Fe-H-O",
"density": 3.4934723783635606,
"density_atomic": 0.12121722491875966,
"volume": 1154.951370102959,
"volume_molar": 4.968056944082053,
"formula_full": "Fe12 B44 H4 O80",
"formula_reduced": "Fe3B11HO20",
"formula_anonymous": "AB3C11D20",
"energy": -1162.00419716,
"energy_per_atom": -8.300029979714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1079.97219716,
"band_gap": 0.3226000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0002324,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:24.324000Z",
"spacegroup": 31
},
{
"id": "mp-1739",
"created_at": "2022-09-04T14:48:28.083149Z",
"structure_string": "Hf10 Ge6\n1.0\n3.996713 -6.922509 0.000000\n3.996713 6.922509 0.000000\n0.000000 0.000000 5.567256\nHf Ge\n10 6\ndirect\n0.333333 0.666667 0.000000 Hf\n0.666667 0.333333 0.500000 Hf\n0.666667 0.333333 0.000000 Hf\n0.333333 0.666667 0.500000 Hf\n0.252525 0.000000 0.250000 Hf\n0.252525 0.252525 0.750000 Hf\n0.000000 0.747475 0.750000 Hf\n0.000000 0.252525 0.250000 Hf\n0.747475 0.747475 0.250000 Hf\n0.747475 0.000000 0.750000 Hf\n0.610269 0.000000 0.250000 Ge\n0.610269 0.610269 0.750000 Ge\n0.000000 0.389731 0.750000 Ge\n0.000000 0.610269 0.250000 Ge\n0.389731 0.389731 0.250000 Ge\n0.389731 0.000000 0.750000 Ge\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Hf",
"Ge"
],
"chemical_system": "Ge-Hf",
"density": 11.970412950712085,
"density_atomic": 0.05193765088712916,
"volume": 308.0616802398549,
"volume_molar": 11.59494250729073,
"formula_full": "Hf10 Ge6",
"formula_reduced": "Hf5Ge3",
"formula_anonymous": "A3B5",
"energy": -138.15703639,
"energy_per_atom": -8.634814774375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.15703639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0073824,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:25.970000Z",
"spacegroup": 193
},
{
"id": "mp-27370",
"created_at": "2022-09-04T14:48:28.086039Z",
"structure_string": "P10 Au7 I1\n1.0\n3.133214 -5.426885 0.000000\n3.133214 5.426885 0.000000\n0.000000 0.000000 11.400595\nP Au I\n10 7 1\ndirect\n0.666667 0.333333 0.706072 P\n0.376588 0.000000 0.796903 P\n0.623412 0.623412 0.203097 P\n0.000000 0.376588 0.203097 P\n0.000000 0.376588 0.796903 P\n0.623412 0.623412 0.796903 P\n0.376588 0.000000 0.203097 P\n0.333333 0.666667 0.293928 P\n0.333333 0.666667 0.706072 P\n0.666667 0.333333 0.293928 P\n0.333333 0.666667 0.500000 Au\n0.000000 0.000000 0.230781 Au\n0.666667 0.333333 0.500000 Au\n0.000000 0.000000 0.769219 Au\n0.000000 0.454488 0.000000 Au\n0.545512 0.545512 0.000000 Au\n0.454488 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 I\n",
"nsites": 18,
"nelements": 3,
"elements": [
"P",
"Au",
"I"
],
"chemical_system": "Au-I-P",
"density": 7.775443488305532,
"density_atomic": 0.04642739479187574,
"volume": 387.7021332058415,
"volume_molar": 12.971093439543598,
"formula_full": "P10 Au7 I1",
"formula_reduced": "P10Au7I",
"formula_anonymous": "AB7C10",
"energy": -81.18271446,
"energy_per_atom": -4.5101508033333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.80371446,
"band_gap": 0.5311000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006697,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:30.466000Z",
"spacegroup": 189
},
{
"id": "mp-1048464",
"created_at": "2022-09-04T14:48:28.089834Z",
"structure_string": "Mg4 Nb4 Fe2 O16\n1.0\n5.212256 0.016064 0.026659\n-0.009430 5.779252 -1.779701\n0.100495 -0.050994 10.106211\nMg Nb Fe O\n4 4 2 16\ndirect\n0.754583 0.411982 0.541234 Mg\n0.748708 0.869983 0.457465 Mg\n0.248776 0.588001 0.457110 Mg\n0.254674 0.130271 0.541240 Mg\n0.746929 0.286191 0.232101 Nb\n0.756228 0.053532 0.766366 Nb\n0.256250 0.714085 0.766234 Nb\n0.246948 0.946941 0.232262 Nb\n0.751297 0.654460 0.999358 Fe\n0.251130 0.346164 0.999336 Fe\n0.084943 0.181326 0.142238 O\n0.418359 0.038039 0.856134 O\n0.918318 0.819366 0.856103 O\n0.584948 0.962015 0.142267 O\n0.595795 0.435477 0.118541 O\n0.906676 0.317094 0.880096 O\n0.406647 0.564460 0.880074 O\n0.095604 0.684179 0.118648 O\n0.460786 0.293041 0.375323 O\n0.042478 0.917345 0.623195 O\n0.387762 0.836502 0.381727 O\n0.115520 0.454144 0.616664 O\n0.615547 0.163672 0.616726 O\n0.887691 0.546096 0.381731 O\n0.960813 0.083090 0.375378 O\n0.542448 0.706977 0.623102 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-Nb-O",
"density": 4.5702729659895205,
"density_atomic": 0.08554349459732163,
"volume": 303.9389508505543,
"volume_molar": 7.039858247956769,
"formula_full": "Mg4 Nb4 Fe2 O16",
"formula_reduced": "Mg2Nb2FeO8",
"formula_anonymous": "AB2C2D8",
"energy": -217.01962135,
"energy_per_atom": -8.346908513461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.51562135,
"band_gap": 2.4827000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.977000Z",
"spacegroup": 15
},
{
"id": "mp-21515",
"created_at": "2022-09-04T14:48:28.116340Z",
"structure_string": "Fe6 S8\n1.0\n0.000000 4.741525 4.741525\n4.741525 0.000000 4.741525\n4.741525 4.741525 0.000000\nFe S\n6 8\ndirect\n0.125000 0.125000 0.625000 Fe\n0.125000 0.625000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Fe\n0.369935 0.369935 0.369935 S\n0.359805 0.880065 0.880065 S\n0.880065 0.880065 0.359805 S\n0.880065 0.359805 0.880065 S\n0.369935 0.369935 0.890195 S\n0.369935 0.890195 0.369935 S\n0.880065 0.880065 0.880065 S\n0.890195 0.369935 0.369935 S\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Fe",
"S"
],
"chemical_system": "Fe-S",
"density": 4.607716940326163,
"density_atomic": 0.06566650553433605,
"volume": 213.1984926878682,
"volume_molar": 9.17079523418695,
"formula_full": "Fe6 S8",
"formula_reduced": "Fe3S4",
"formula_anonymous": "A3B4",
"energy": -93.15642781,
"energy_per_atom": -6.654030557857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.13242781,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0948833,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:26.371000Z",
"spacegroup": 227
},
{
"id": "mp-1522047",
"created_at": "2022-09-04T14:48:28.123803Z",
"structure_string": "Na1 Pr1 Dy1 Fe1 O6\n1.0\n0.000000 -4.019411 -4.019411\n4.019411 0.000000 -4.019411\n4.019411 -4.019411 0.000000\nNa Pr Dy Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Pr\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.730998 0.269002 0.269002 O\n0.269002 0.730998 0.730998 O\n0.730998 0.269002 0.730998 O\n0.269002 0.730998 0.269002 O\n0.730998 0.730998 0.269002 O\n0.269002 0.269002 0.730998 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Pr",
"Dy",
"Fe",
"O"
],
"chemical_system": "Dy-Fe-Na-O-Pr",
"density": 6.114721437921255,
"density_atomic": 0.07699858676365057,
"volume": 129.87251351372583,
"volume_molar": 7.821105572346592,
"formula_full": "Na1 Pr1 Dy1 Fe1 O6",
"formula_reduced": "NaPrDyFeO6",
"formula_anonymous": "ABCDE6",
"energy": -73.51244993,
"energy_per_atom": -7.351244993,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.13444993,
"band_gap": 0.3403999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:16.020000Z",
"spacegroup": 216
}
]
}