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=-energy_above_hull&page=12141",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12139",
"results": [
{
"id": "mp-554946",
"created_at": "2022-09-04T14:41:16.515333Z",
"structure_string": "Si48 O96\n1.0\n-6.789645 10.119460 10.199432\n6.789645 -10.119460 10.199432\n6.789645 10.119460 -10.199432\nSi O\n48 96\ndirect\n0.311628 0.980117 0.049679 Si\n0.545632 0.559968 0.257741 Si\n0.852859 0.719004 0.420162 Si\n0.474248 0.142909 0.062390 Si\n0.696756 0.968980 0.425740 Si\n0.236144 0.922275 0.308493 Si\n0.690701 0.954322 0.016922 Si\n0.069562 0.738051 0.049679 Si\n0.092852 0.955224 0.424754 Si\n0.302227 0.559968 0.014335 Si\n0.688372 0.738051 0.668489 Si\n0.309299 0.326221 0.263622 Si\n0.853067 0.125952 0.430796 Si\n0.386218 0.072349 0.308493 Si\n0.697773 0.712108 0.257741 Si\n0.146933 0.577730 0.272885 Si\n0.147141 0.567303 0.866145 Si\n0.525752 0.588143 0.668661 Si\n0.380354 0.309800 0.080448 Si\n0.154966 0.074454 0.075887 Si\n0.298842 0.719004 0.866145 Si\n0.454368 0.712108 0.014335 Si\n0.373049 0.702951 0.693590 Si\n0.001433 0.920921 0.075887 Si\n0.763856 0.072349 0.686132 Si\n0.469530 0.331902 0.424754 Si\n0.303244 0.728984 0.272224 Si\n0.304845 0.577730 0.430796 Si\n0.845034 0.920921 0.919488 Si\n0.919481 0.588143 0.062390 Si\n0.456760 0.728984 0.425740 Si\n0.695155 0.125952 0.272885 Si\n0.009361 0.702951 0.329902 Si\n0.930438 0.980117 0.668489 Si\n0.619646 0.700094 0.929446 Si\n0.229352 0.309800 0.929446 Si\n0.530470 0.955224 0.862372 Si\n0.080519 0.142909 0.668661 Si\n0.626951 0.320541 0.329902 Si\n0.062599 0.326221 0.016922 Si\n0.613782 0.922275 0.686132 Si\n0.907148 0.331902 0.862372 Si\n0.937401 0.954322 0.263622 Si\n0.990639 0.320541 0.693590 Si\n0.701158 0.567303 0.420162 Si\n0.998567 0.074454 0.919488 Si\n0.770648 0.700094 0.080448 Si\n0.543240 0.968980 0.272224 Si\n0.991391 0.014185 0.787647 O\n0.309659 0.036762 0.346421 O\n0.665104 0.841251 0.683590 O\n0.079169 0.443455 0.149852 O\n0.613077 0.995682 0.382605 O\n0.463141 0.432049 0.142477 O\n0.302682 0.683361 0.746651 O\n0.157661 0.841251 0.176147 O\n0.497282 0.827368 0.156402 O\n0.773462 0.796255 0.787647 O\n0.289571 0.432049 0.968907 O\n0.596573 0.648398 0.642960 O\n0.689784 0.253498 0.337029 O\n0.536859 0.679336 0.968907 O\n0.226538 0.014185 0.022793 O\n0.419942 0.207033 0.037293 O\n0.301305 0.265426 0.964121 O\n0.994563 0.046388 0.642960 O\n0.842339 0.018486 0.683590 O\n0.433846 0.215717 0.404324 O\n0.599462 0.035517 0.241251 O\n0.443390 0.637416 0.684528 O\n0.400538 0.641789 0.436055 O\n0.063289 0.443968 0.746651 O\n0.203969 0.547939 0.945439 O\n0.385830 0.600681 0.986511 O\n0.064292 0.844198 0.413627 O\n0.395542 0.314709 0.323733 O\n0.008609 0.796255 0.022793 O\n0.009024 0.928190 0.323733 O\n0.796031 0.741469 0.343970 O\n0.569430 0.349336 0.413627 O\n0.084155 0.059195 0.975039 O\n0.502718 0.659120 0.330086 O\n0.018156 0.213869 0.000339 O\n0.916469 0.253498 0.563714 O\n0.697318 0.443968 0.380679 O\n0.214964 0.610261 0.825225 O\n0.784074 0.145598 0.361524 O\n0.666959 0.839408 0.000174 O\n0.397500 0.741469 0.945439 O\n0.333041 0.333215 0.172448 O\n0.915845 0.890884 0.975039 O\n0.047112 0.241137 0.684528 O\n0.566154 0.970478 0.781871 O\n0.952888 0.637416 0.194025 O\n0.110824 0.076013 0.556534 O\n0.556610 0.241137 0.194025 O\n0.893699 0.838286 0.559987 O\n0.708067 0.018240 0.554711 O\n0.698695 0.662816 0.964121 O\n0.990976 0.314709 0.919166 O\n0.786470 0.982183 0.000339 O\n0.215926 0.577451 0.361524 O\n0.690341 0.036762 0.727102 O\n0.334896 0.018486 0.176147 O\n0.614170 0.600681 0.214851 O\n0.188607 0.970478 0.404324 O\n0.706397 0.070683 0.149852 O\n0.830259 0.617351 0.037293 O\n0.920831 0.070683 0.364286 O\n0.293603 0.443455 0.364286 O\n0.386923 0.769528 0.382605 O\n0.839234 0.839408 0.172448 O\n0.106301 0.666288 0.944587 O\n0.981844 0.982183 0.195713 O\n0.291933 0.846644 0.310173 O\n0.169741 0.207033 0.787092 O\n0.519479 0.076013 0.965188 O\n0.463529 0.018240 0.310173 O\n0.403427 0.046388 0.051825 O\n0.160766 0.333215 0.000174 O\n0.811393 0.215717 0.781871 O\n0.097905 0.011523 0.109428 O\n0.670966 0.827368 0.330086 O\n0.935708 0.349336 0.779906 O\n0.083531 0.647245 0.337029 O\n0.213530 0.213869 0.195713 O\n0.329034 0.659120 0.156402 O\n0.602500 0.547939 0.343970 O\n0.480521 0.445709 0.556534 O\n0.205734 0.641789 0.241251 O\n0.580058 0.617351 0.787092 O\n0.785036 0.610261 0.395297 O\n0.310216 0.647245 0.563714 O\n0.710429 0.679336 0.142477 O\n0.902095 0.011523 0.913618 O\n0.536471 0.846644 0.554711 O\n0.278299 0.838286 0.944587 O\n0.721701 0.666288 0.559987 O\n0.604458 0.928190 0.919166 O\n0.794266 0.035517 0.436055 O\n0.936711 0.683361 0.380679 O\n0.430570 0.844198 0.779906 O\n0.005437 0.648398 0.051825 O\n0.889176 0.445709 0.965188 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.708484161020461,
"density_atomic": 0.05137148360279451,
"volume": 2803.111568928227,
"volume_molar": 11.722730856993211,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1204.24994728,
"energy_per_atom": -8.362846856111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1138.29794728,
"band_gap": 5.863,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.929000Z",
"spacegroup": 44
},
{
"id": "mp-1183925",
"created_at": "2022-09-04T14:41:16.518578Z",
"structure_string": "Cs1 Cd1 O3\n1.0\n4.541019 0.000000 0.000000\n0.000000 4.541019 0.000000\n0.000000 0.000000 4.541019\nCs Cd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Cd",
"O"
],
"chemical_system": "Cd-Cs-O",
"density": 5.201431676083625,
"density_atomic": 0.05339616264448046,
"volume": 93.63968780473493,
"volume_molar": 11.278227613651383,
"formula_full": "Cs1 Cd1 O3",
"formula_reduced": "CsCdO3",
"formula_anonymous": "ABC3",
"energy": -20.16505639,
"energy_per_atom": -4.033011278,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.10405639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0265081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.123000Z",
"spacegroup": 221
},
{
"id": "mp-768652",
"created_at": "2022-09-04T14:41:16.521597Z",
"structure_string": "Li6 Fe4 P4 C4 O28\n1.0\n-8.387518 -0.083926 -0.003282\n0.459885 5.130087 -6.470924\n-0.464884 -5.118523 -6.462374\nLi Fe P C O\n6 4 4 4 28\ndirect\n0.890323 0.264386 0.490092 Li\n0.901105 0.755228 0.991914 Li\n0.719881 0.396717 0.135081 Li\n0.287986 0.400590 0.646263 Li\n0.103703 0.740734 0.512966 Li\n0.107932 0.236673 0.011331 Li\n0.677015 0.527940 0.720312 Fe\n0.659418 0.020161 0.223840 Fe\n0.335806 0.968981 0.778751 Fe\n0.325047 0.477530 0.268068 Fe\n0.574108 0.242524 0.512315 P\n0.580839 0.739864 0.005746 P\n0.422001 0.260504 0.986195 P\n0.419111 0.759363 0.494545 P\n0.963185 0.464952 0.774872 C\n0.953286 0.980420 0.278201 C\n0.051898 0.030622 0.724048 C\n0.035780 0.518751 0.223243 C\n0.932928 0.585323 0.650222 O\n0.927002 0.102487 0.154834 O\n0.917700 0.072170 0.677956 O\n0.837536 0.397621 0.874524 O\n0.895253 0.542846 0.178620 O\n0.824258 0.897415 0.360475 O\n0.693430 0.360363 0.576950 O\n0.677848 0.197143 0.367246 O\n0.695803 0.682533 0.878812 O\n0.688074 0.870934 0.066192 O\n0.524285 0.086422 0.652573 O\n0.579271 0.203776 0.062166 O\n0.571556 0.690296 0.566379 O\n0.528068 0.584612 0.150438 O\n0.468741 0.401526 0.826781 O\n0.422156 0.328104 0.454031 O\n0.426951 0.806216 0.935875 O\n0.468752 0.904385 0.340865 O\n0.315754 0.121504 0.938188 O\n0.305916 0.820657 0.620217 O\n0.308443 0.320228 0.113471 O\n0.305516 0.622364 0.446869 O\n0.181175 0.119439 0.646371 O\n0.100886 0.412455 0.798326 O\n0.158819 0.614694 0.145270 O\n0.088058 0.937656 0.321783 O\n0.069861 0.398082 0.345666 O\n0.077531 0.904803 0.843104 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.645948340841041,
"density_atomic": 0.08282716758167304,
"volume": 555.3733315175963,
"volume_molar": 7.270731253802411,
"formula_full": "Li6 Fe4 P4 C4 O28",
"formula_reduced": "Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -341.68111561,
"energy_per_atom": -7.427850339347827,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.42111561,
"band_gap": 0.0654,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.167000Z",
"spacegroup": 1
},
{
"id": "mp-1026521",
"created_at": "2022-09-04T14:41:16.526744Z",
"structure_string": "Na1 Mg14 Ti1\n1.0\n6.410727 -0.042269 0.000000\n-3.241969 5.615255 0.000000\n0.000000 0.000000 10.248929\nNa Mg Ti\n1 14 1\ndirect\n0.167673 0.833836 0.125000 Na\n0.166868 0.333433 0.625000 Mg\n0.167912 0.833955 0.625000 Mg\n0.663639 0.329352 0.125000 Mg\n0.666638 0.332987 0.625000 Mg\n0.663639 0.834285 0.125000 Mg\n0.666638 0.833650 0.625000 Mg\n0.331160 0.173369 0.374006 Mg\n0.331160 0.173369 0.875994 Mg\n0.331160 0.657792 0.374006 Mg\n0.331160 0.657792 0.875994 Mg\n0.840854 0.170428 0.370420 Mg\n0.840854 0.170428 0.879580 Mg\n0.829484 0.664742 0.376710 Mg\n0.829484 0.664742 0.873290 Mg\n0.171677 0.335838 0.125000 Ti\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Ti"
],
"chemical_system": "Mg-Na-Ti",
"density": 1.857487955878592,
"density_atomic": 0.04353325453854022,
"volume": 367.53512158929254,
"volume_molar": 13.833426477840217,
"formula_full": "Na1 Mg14 Ti1",
"formula_reduced": "NaMg14Ti",
"formula_anonymous": "ABC14",
"energy": -30.12750001,
"energy_per_atom": -1.882968750625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.12750001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2694863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.144000Z",
"spacegroup": 38
},
{
"id": "mp-20644",
"created_at": "2022-09-04T14:41:20.741614Z",
"structure_string": "Pu2 Pt4\n1.0\n0.000000 3.827314 3.827314\n3.827314 0.000000 3.827314\n3.827314 3.827314 0.000000\nPu Pt\n2 4\ndirect\n0.500000 0.500000 0.500000 Pu\n0.750000 0.750000 0.750000 Pu\n0.125000 0.125000 0.125000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pu",
"Pt"
],
"chemical_system": "Pt-Pu",
"density": 18.783267315160586,
"density_atomic": 0.05351049552028545,
"volume": 112.12753576025926,
"volume_molar": 11.254130057003582,
"formula_full": "Pu2 Pt4",
"formula_reduced": "PuPt2",
"formula_anonymous": "AB2",
"energy": -54.25749701,
"energy_per_atom": -9.042916168333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.25749701,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.04789,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.893000Z",
"spacegroup": 227
},
{
"id": "mp-568476",
"created_at": "2022-09-04T14:41:16.427320Z",
"structure_string": "Bi4 Pd8 Pb4\n1.0\n3.659519 -4.440694 0.000000\n3.659519 4.440694 0.000000\n0.000000 0.000000 10.732430\nBi Pd Pb\n4 8 4\ndirect\n0.396183 0.848073 0.286825 Bi\n0.603817 0.151927 0.786825 Bi\n0.848073 0.396183 0.286825 Bi\n0.151927 0.603817 0.786825 Bi\n0.375516 0.865890 0.565397 Pd\n0.917152 0.917152 0.231785 Pd\n0.624484 0.134110 0.065397 Pd\n0.673064 0.673064 0.737293 Pd\n0.326936 0.326936 0.237293 Pd\n0.134110 0.624484 0.065397 Pd\n0.082848 0.082848 0.731785 Pd\n0.865890 0.375516 0.565397 Pd\n0.122332 0.122332 0.000599 Pb\n0.363396 0.363396 0.509880 Pb\n0.636604 0.636604 0.009880 Pb\n0.877668 0.877668 0.500599 Pb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Bi",
"Pd",
"Pb"
],
"chemical_system": "Bi-Pb-Pd",
"density": 11.977630322642103,
"density_atomic": 0.04586876724451028,
"volume": 348.8212341681132,
"volume_molar": 13.12906607648312,
"formula_full": "Bi4 Pd8 Pb4",
"formula_reduced": "BiPd2Pb",
"formula_anonymous": "ABC2",
"energy": -76.58519649,
"energy_per_atom": -4.786574780625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.58519649,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010082,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.069000Z",
"spacegroup": 36
},
{
"id": "mp-1522515",
"created_at": "2022-09-04T14:41:16.427604Z",
"structure_string": "Ba2 Sr2 Pr2 Co2 O12\n1.0\n5.905290 0.030850 0.000690\n0.030975 5.894484 -0.003774\n0.001077 -0.005277 8.408401\nBa Sr Pr Co O\n2 2 2 2 12\ndirect\n0.999786 0.002740 0.249620 Ba\n0.000214 0.997260 0.750380 Ba\n0.499551 0.503204 0.250259 Sr\n0.500449 0.496796 0.749741 Sr\n0.500000 -0.000000 -0.000000 Pr\n-0.000000 0.500000 0.500000 Pr\n-0.000000 0.500000 -0.000000 Co\n0.500000 -0.000000 0.500000 Co\n0.213624 0.268145 0.987991 O\n0.288048 0.758630 0.511755 O\n0.786376 0.731855 0.012009 O\n0.711952 0.241370 0.488245 O\n0.238841 0.711086 0.987683 O\n0.270482 0.212708 0.511588 O\n0.761159 0.288914 0.012317 O\n0.729518 0.787292 0.488412 O\n0.478534 0.998153 0.274763 O\n0.027266 0.499243 0.225051 O\n0.521466 0.001847 0.725237 O\n0.972734 0.500757 0.774949 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Pr",
"Co",
"O"
],
"chemical_system": "Ba-Co-O-Pr-Sr",
"density": 5.909470866601629,
"density_atomic": 0.06833475806875172,
"volume": 292.6768245799299,
"volume_molar": 8.81270517405083,
"formula_full": "Ba2 Sr2 Pr2 Co2 O12",
"formula_reduced": "BaSrPrCoO6",
"formula_anonymous": "ABCDE6",
"energy": -139.67596797000002,
"energy_per_atom": -6.983798398500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.15596797,
"band_gap": 0.1057999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.301000Z",
"spacegroup": 2
},
{
"id": "mp-1191371",
"created_at": "2022-09-04T14:41:16.434498Z",
"structure_string": "Tm4 Cr4 B16\n1.0\n3.407471 0.000000 0.000000\n0.000000 5.887310 0.000000\n0.000000 0.000000 11.372007\nTm Cr B\n4 4 16\ndirect\n0.000000 0.625640 0.349274 Tm\n0.000000 0.374360 0.650726 Tm\n0.000000 0.125640 0.150726 Tm\n0.000000 0.874360 0.849274 Tm\n0.000000 0.623216 0.079875 Cr\n0.000000 0.376784 0.920125 Cr\n0.000000 0.123216 0.420125 Cr\n0.000000 0.876784 0.579875 Cr\n0.500000 0.782700 0.184533 B\n0.500000 0.217300 0.815467 B\n0.500000 0.282700 0.315467 B\n0.500000 0.717300 0.684533 B\n0.500000 0.864256 0.032552 B\n0.500000 0.135744 0.967448 B\n0.500000 0.364256 0.467448 B\n0.500000 0.635744 0.532552 B\n0.500000 0.886243 0.452978 B\n0.500000 0.113757 0.547022 B\n0.500000 0.386243 0.047022 B\n0.500000 0.613757 0.952978 B\n0.500000 0.975876 0.307681 B\n0.500000 0.024124 0.692319 B\n0.500000 0.475876 0.192319 B\n0.500000 0.524124 0.807681 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tm",
"Cr",
"B"
],
"chemical_system": "B-Cr-Tm",
"density": 7.691543124697118,
"density_atomic": 0.10520225537723936,
"volume": 228.13199121957638,
"volume_molar": 5.724345679097389,
"formula_full": "Tm4 Cr4 B16",
"formula_reduced": "TmCrB4",
"formula_anonymous": "ABC4",
"energy": -180.03002899,
"energy_per_atom": -7.501251207916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.03002899,
"band_gap": 0.1963999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011498,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.674000Z",
"spacegroup": 55
},
{
"id": "mp-1069751",
"created_at": "2022-09-04T14:41:16.442967Z",
"structure_string": "Pr2 Os3\n1.0\n2.267417 2.897394 0.000000\n-2.267417 2.897394 0.000000\n0.000000 1.573150 9.187007\nPr Os\n2 3\ndirect\n0.618960 0.618960 0.807901 Pr\n0.381040 0.381040 0.192099 Pr\n0.000000 0.000000 0.000000 Os\n0.699566 0.699566 0.463232 Os\n0.300434 0.300434 0.536768 Os\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Pr",
"Os"
],
"chemical_system": "Os-Pr",
"density": 11.727439125644144,
"density_atomic": 0.04142161297611089,
"volume": 120.7099299315952,
"volume_molar": 14.53864378355607,
"formula_full": "Pr2 Os3",
"formula_reduced": "Pr2Os3",
"formula_anonymous": "A2B3",
"energy": -41.11433465,
"energy_per_atom": -8.22286693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.11433465,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000318,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.991000Z",
"spacegroup": 12
},
{
"id": "mp-1183489",
"created_at": "2022-09-04T14:41:16.448432Z",
"structure_string": "Ca3 Sn1\n1.0\n5.022229 0.000000 0.000000\n0.000000 5.022229 0.000000\n0.000000 0.000000 5.022229\nCa Sn\n3 1\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ca",
"Sn"
],
"chemical_system": "Ca-Sn",
"density": 3.132244769465976,
"density_atomic": 0.03157697017379209,
"volume": 126.67459791059613,
"volume_molar": 19.0713064833503,
"formula_full": "Ca3 Sn1",
"formula_reduced": "Ca3Sn",
"formula_anonymous": "AB3",
"energy": -11.77854152,
"energy_per_atom": -2.94463538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.77854152,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.284000Z",
"spacegroup": 221
},
{
"id": "mp-774591",
"created_at": "2022-09-04T14:41:16.454369Z",
"structure_string": "Li1 V18 O44\n1.0\n3.666441 0.000000 0.000000\n0.000000 10.279679 0.000000\n0.000000 4.983517 21.344415\nLi V O\n1 18 44\ndirect\n0.000000 0.465827 0.510367 Li\n0.500000 0.594554 0.026115 V\n0.000000 0.135611 0.093252 V\n0.500000 0.908870 0.059131 V\n0.500000 0.152776 0.286660 V\n0.000000 0.929650 0.251639 V\n0.500000 0.474099 0.311901 V\n0.000000 0.667446 0.362649 V\n0.500000 0.213708 0.431621 V\n0.000000 0.981854 0.407162 V\n0.500000 0.017113 0.592846 V\n0.000000 0.784505 0.568156 V\n0.500000 0.333734 0.636087 V\n0.000000 0.527078 0.687922 V\n0.500000 0.070472 0.748801 V\n0.000000 0.848357 0.713282 V\n0.000000 0.090547 0.940801 V\n0.500000 0.863978 0.906925 V\n0.000000 0.405175 0.973929 V\n0.000000 0.576094 0.003182 O\n0.500000 0.781631 0.006876 O\n0.500000 0.091494 0.080893 O\n0.000000 0.287042 0.102596 O\n0.000000 0.955793 0.044421 O\n0.500000 0.555610 0.100562 O\n0.000000 0.030153 0.172578 O\n0.500000 0.811342 0.127183 O\n0.500000 0.244040 0.217145 O\n0.500000 0.508747 0.237367 O\n0.000000 0.105142 0.303091 O\n0.000000 0.775728 0.244393 O\n0.500000 0.286578 0.333682 O\n0.500000 0.970366 0.265639 O\n0.000000 0.494297 0.333042 O\n0.500000 0.024022 0.390557 O\n0.500000 0.645227 0.340347 O\n0.000000 0.845701 0.352270 O\n0.000000 0.160588 0.426611 O\n0.500000 0.369428 0.440064 O\n0.000000 0.614293 0.438286 O\n0.500000 0.121390 0.520581 O\n0.000000 0.878424 0.479358 O\n0.500000 0.390450 0.559608 O\n0.000000 0.627599 0.560688 O\n0.500000 0.839097 0.573362 O\n0.500000 0.156789 0.646077 O\n0.000000 0.355418 0.657795 O\n0.000000 0.975322 0.609393 O\n0.500000 0.504395 0.667180 O\n0.000000 0.029754 0.734096 O\n0.000000 0.713249 0.666442 O\n0.500000 0.224644 0.755341 O\n0.500000 0.895421 0.696717 O\n0.000000 0.491459 0.762522 O\n0.000000 0.756130 0.782842 O\n0.000000 0.188820 0.872735 O\n0.500000 0.970409 0.827302 O\n0.000000 0.444455 0.899271 O\n0.500000 0.044342 0.955712 O\n0.500000 0.712903 0.897394 O\n0.000000 0.908984 0.918865 O\n0.000000 0.218347 0.993293 O\n0.500000 0.424026 0.996866 O\n",
"nsites": 63,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.360145362351104,
"density_atomic": 0.07831267143640117,
"volume": 804.4675126574273,
"volume_molar": 7.6898676159843005,
"formula_full": "Li1 V18 O44",
"formula_reduced": "LiV18O44",
"formula_anonymous": "AB18C44",
"energy": -527.71325841,
"energy_per_atom": -8.376400927142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -466.88525841,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0952894,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.363000Z",
"spacegroup": 6
},
{
"id": "mp-1046735",
"created_at": "2022-09-04T14:41:16.456728Z",
"structure_string": "Mg4 Nb4 Sn2 O16\n1.0\n3.060907 10.441811 0.000000\n-3.060907 10.441811 0.000000\n0.000000 0.098207 5.307370\nMg Nb Sn O\n4 4 2 16\ndirect\n0.871056 0.589291 0.255823 Mg\n0.410709 0.128944 0.244177 Mg\n0.128944 0.410709 0.744177 Mg\n0.589291 0.871056 0.755823 Mg\n0.044629 0.700779 0.233562 Nb\n0.299221 0.955371 0.266438 Nb\n0.955371 0.299221 0.766438 Nb\n0.700779 0.044629 0.733562 Nb\n0.694398 0.305602 0.250000 Sn\n0.305602 0.694398 0.750000 Sn\n0.003696 0.828360 0.544401 O\n0.171640 0.996304 0.955599 O\n0.996304 0.171640 0.455599 O\n0.828360 0.003696 0.044401 O\n0.308772 0.553394 0.116127 O\n0.446606 0.691228 0.383873 O\n0.691228 0.446606 0.883873 O\n0.553394 0.308772 0.616127 O\n0.919592 0.695748 0.952838 O\n0.304252 0.080408 0.547162 O\n0.449991 0.156901 0.881786 O\n0.843099 0.550009 0.618214 O\n0.550009 0.843099 0.118214 O\n0.156901 0.449991 0.381786 O\n0.695748 0.919592 0.452838 O\n0.080408 0.304252 0.047162 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Sn",
"O"
],
"chemical_system": "Mg-Nb-O-Sn",
"density": 4.7098206070534125,
"density_atomic": 0.07663691683554168,
"volume": 339.26208247383533,
"volume_molar": 7.858015443031406,
"formula_full": "Mg4 Nb4 Sn2 O16",
"formula_reduced": "Mg2Nb2SnO8",
"formula_anonymous": "AB2C2D8",
"energy": -207.33150115,
"energy_per_atom": -7.974288505769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.33950115,
"band_gap": 2.2160999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.718000Z",
"spacegroup": 15
}
]
}