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=nelements&page=11457",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=11455",
"results": [
{
"id": "mp-1196102",
"created_at": "2022-09-04T14:46:25.806627Z",
"structure_string": "Fe2 Ge6 H8 Pb2 O20\n1.0\n-4.720762 0.000000 -2.783244\n4.785813 0.000000 -3.647765\n0.000000 -13.750376 0.000000\nFe Ge H Pb O\n2 6 8 2 20\ndirect\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n0.002026 0.963044 0.629085 Ge\n0.997974 0.036956 0.129085 Ge\n0.997974 0.036956 0.370915 Ge\n0.002026 0.963044 0.870915 Ge\n0.540231 0.637044 0.565334 H\n0.459769 0.362956 0.065334 H\n0.459769 0.362956 0.434666 H\n0.540231 0.637044 0.934666 H\n0.652322 0.349964 0.309555 H\n0.347678 0.650036 0.809555 H\n0.347678 0.650036 0.690445 H\n0.652322 0.349964 0.190445 H\n0.323309 0.647005 0.250000 Pb\n0.676691 0.352995 0.750000 Pb\n0.067903 0.967947 0.250000 O\n0.932097 0.032053 0.750000 O\n0.347241 0.100226 0.611293 O\n0.652759 0.899774 0.111293 O\n0.652759 0.899774 0.388707 O\n0.347241 0.100226 0.888707 O\n0.854378 0.649118 0.886993 O\n0.145622 0.350882 0.386993 O\n0.145622 0.350882 0.113007 O\n0.854378 0.649118 0.613007 O\n0.841218 0.125778 0.562318 O\n0.158782 0.874222 0.062318 O\n0.158782 0.874222 0.437682 O\n0.841218 0.125778 0.937682 O\n0.389654 0.690202 0.557637 O\n0.610346 0.309798 0.057637 O\n0.610346 0.309798 0.442363 O\n0.389654 0.690202 0.942363 O\n0.673935 0.448756 0.250000 O\n0.326065 0.551244 0.750000 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Fe",
"Ge",
"H",
"Pb",
"O"
],
"chemical_system": "Fe-Ge-H-O-Pb",
"density": 5.100872755293272,
"density_atomic": 0.09048893988728964,
"volume": 419.940824230361,
"volume_molar": 6.655112511541191,
"formula_full": "Fe2 Ge6 H8 Pb2 O20",
"formula_reduced": "FeGe3H4PbO10",
"formula_anonymous": "ABC3D4E10",
"energy": -244.68073079,
"energy_per_atom": -6.438966599736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.42873079000003,
"band_gap": 2.9159999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000237,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.978000Z",
"spacegroup": 11
},
{
"id": "mp-1235125",
"created_at": "2022-09-04T14:46:29.967809Z",
"structure_string": "Rb2 Li1 Nb2 Te2 O12\n1.0\n-5.298873 0.011397 -5.288089\n5.310270 -5.310270 0.000000\n-5.315048 -5.315048 0.026260\nRb Li Nb Te O\n2 1 2 2 12\ndirect\n0.710182 0.355091 0.418229 Rb\n0.150554 0.575277 0.777571 Rb\n0.471557 0.735778 0.263972 Li\n0.511544 0.502634 0.976496 Nb\n0.511544 0.008910 0.976496 Nb\n0.023988 0.011994 0.480017 Te\n0.005784 0.002892 0.991347 Te\n0.869493 0.934746 0.303673 O\n0.637704 0.318852 0.924562 O\n0.250158 0.938621 0.926320 O\n0.272704 0.330671 0.304349 O\n0.250158 0.311537 0.926320 O\n0.272704 0.942033 0.304349 O\n0.147506 0.073753 0.679659 O\n0.383070 0.691535 0.052969 O\n0.749680 0.056195 0.067977 O\n0.757066 0.688978 0.672378 O\n0.749680 0.693485 0.067977 O\n0.757066 0.068087 0.672378 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Rb",
"Li",
"Nb",
"Te",
"O"
],
"chemical_system": "Li-Nb-O-Rb-Te",
"density": 4.499693033419769,
"density_atomic": 0.06349355519608217,
"volume": 299.24296948444277,
"volume_molar": 9.484648861451047,
"formula_full": "Rb2 Li1 Nb2 Te2 O12",
"formula_reduced": "Rb2LiNb2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -132.04807064,
"energy_per_atom": -6.949898454736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.80407064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.854000Z",
"spacegroup": 8
},
{
"id": "mp-1100068",
"created_at": "2022-09-04T14:46:22.419882Z",
"structure_string": "Ba4 Sr28 Co20 Cu12 O80\n1.0\n0.072370 0.011540 11.018938\n11.079188 -0.006791 0.075912\n-5.584757 16.171436 -5.532973\nBa Sr Co Cu O\n4 28 20 12 80\ndirect\n0.309307 0.063377 0.118715 Ba\n0.310992 0.561054 0.117311 Ba\n0.809379 0.058240 0.119072 Ba\n0.055499 0.804763 0.114877 Ba\n0.308383 0.060992 0.614382 Sr\n0.309920 0.558737 0.613862 Sr\n0.806297 0.062092 0.613196 Sr\n0.805629 0.558832 0.111615 Sr\n0.807385 0.557574 0.613697 Sr\n0.198402 0.441691 0.391369 Sr\n0.192921 0.440162 0.883922 Sr\n0.196300 0.938819 0.391990 Sr\n0.195235 0.941653 0.884684 Sr\n0.691880 0.439590 0.387443 Sr\n0.691955 0.438045 0.883719 Sr\n0.694172 0.943140 0.386380 Sr\n0.690873 0.939412 0.885245 Sr\n0.056634 0.301367 0.108406 Sr\n0.056031 0.302722 0.613819 Sr\n0.056847 0.805364 0.614365 Sr\n0.554456 0.303370 0.111582 Sr\n0.559746 0.304794 0.613676 Sr\n0.559380 0.803936 0.112675 Sr\n0.557801 0.805700 0.614405 Sr\n0.444806 0.202427 0.391487 Sr\n0.444257 0.192641 0.884101 Sr\n0.445961 0.698516 0.390408 Sr\n0.442079 0.696997 0.883887 Sr\n0.946341 0.196480 0.390272 Sr\n0.943750 0.193339 0.883497 Sr\n0.944883 0.701592 0.390618 Sr\n0.941620 0.694323 0.883150 Sr\n0.991045 0.991969 0.982001 Co\n0.003848 0.003557 0.502883 Co\n0.993274 0.493052 0.986377 Co\n0.007016 0.503756 0.508360 Co\n0.496869 0.997821 0.993406 Co\n0.502025 0.002575 0.501758 Co\n0.495881 0.494069 0.987272 Co\n0.500523 0.500883 0.502962 Co\n0.243636 0.244925 0.990614 Co\n0.256752 0.256368 0.510969 Co\n0.246437 0.748210 0.989971 Co\n0.256310 0.755367 0.510450 Co\n0.748465 0.245720 0.990603 Co\n0.751758 0.251475 0.500940 Co\n0.745317 0.745678 0.989689 Co\n0.755829 0.754792 0.507726 Co\n0.118445 0.094981 0.257479 Co\n0.107525 0.586651 0.250893 Co\n0.621950 0.595108 0.253257 Co\n0.863213 0.406578 0.250443 Co\n0.113598 0.098483 0.748600 Cu\n0.114734 0.598703 0.748433 Cu\n0.618079 0.103676 0.253362 Cu\n0.615170 0.098244 0.749068 Cu\n0.612812 0.598657 0.748726 Cu\n0.357349 0.407512 0.253473 Cu\n0.363535 0.400685 0.749268 Cu\n0.371483 0.903151 0.255662 Cu\n0.362951 0.899989 0.748728 Cu\n0.862443 0.399945 0.748779 Cu\n0.862070 0.887727 0.253407 Cu\n0.862428 0.900101 0.747324 Cu\n0.128441 0.128145 0.495661 O\n0.115640 0.118535 0.990230 O\n0.133260 0.632229 0.496000 O\n0.110459 0.612938 0.989179 O\n0.631592 0.134228 0.496812 O\n0.613927 0.114604 0.993205 O\n0.633544 0.634031 0.495858 O\n0.612898 0.612648 0.991890 O\n0.131898 0.367167 0.996974 O\n0.123741 0.383859 0.506675 O\n0.129477 0.867623 0.996696 O\n0.121061 0.883788 0.506478 O\n0.636205 0.368091 0.003216 O\n0.622979 0.387142 0.504919 O\n0.628603 0.862907 0.999033 O\n0.621843 0.886293 0.506647 O\n0.380161 0.117693 0.497288 O\n0.366656 0.132722 0.993272 O\n0.384056 0.619291 0.498031 O\n0.364944 0.630448 0.991660 O\n0.880111 0.114363 0.497795 O\n0.866484 0.127187 0.991404 O\n0.881922 0.612598 0.494742 O\n0.859974 0.624572 0.991130 O\n0.387056 0.384825 0.999248 O\n0.377602 0.377105 0.509274 O\n0.383471 0.884316 0.998678 O\n0.370320 0.872083 0.507078 O\n0.885143 0.384004 0.000784 O\n0.872583 0.369901 0.505833 O\n0.877196 0.878258 0.996768 O\n0.871318 0.871575 0.507920 O\n0.084837 0.107243 0.156426 O\n0.076292 0.085205 0.637644 O\n0.074383 0.582818 0.145049 O\n0.074960 0.585056 0.635121 O\n0.571901 0.088024 0.140978 O\n0.575301 0.086735 0.636875 O\n0.587565 0.597638 0.149099 O\n0.575874 0.586307 0.637783 O\n0.435779 0.418500 0.364967 O\n0.439406 0.411645 0.860748 O\n0.439492 0.914844 0.367409 O\n0.437335 0.915954 0.860915 O\n0.939175 0.402022 0.354143 O\n0.935858 0.412293 0.860522 O\n0.937719 0.913980 0.365783 O\n0.936206 0.913467 0.858217 O\n0.326294 0.319613 0.140385 O\n0.323710 0.302233 0.638118 O\n0.331999 0.816496 0.142143 O\n0.324859 0.800301 0.636606 O\n0.833371 0.312228 0.142783 O\n0.823764 0.303721 0.637315 O\n0.818675 0.801262 0.140763 O\n0.824655 0.798662 0.635982 O\n0.196362 0.208220 0.356694 O\n0.189294 0.196508 0.860267 O\n0.190662 0.697358 0.352712 O\n0.188858 0.698691 0.861141 O\n0.694276 0.198646 0.365222 O\n0.688484 0.197540 0.863010 O\n0.695599 0.703882 0.356801 O\n0.685820 0.695472 0.860591 O\n0.464572 0.052248 0.262704 O\n0.450535 0.049936 0.748360 O\n0.463491 0.548767 0.260342 O\n0.449768 0.551987 0.748905 O\n0.966300 0.046283 0.260511 O\n0.949792 0.051802 0.747554 O\n0.934808 0.566539 0.253045 O\n0.950586 0.550746 0.748861 O\n0.178853 0.428122 0.250632 O\n0.198896 0.444942 0.748345 O\n0.205377 0.954436 0.259123 O\n0.196062 0.939168 0.748825 O\n0.690040 0.433024 0.250379 O\n0.696779 0.440913 0.749197 O\n0.701815 0.946794 0.249696 O\n0.699102 0.944413 0.750228 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.2344048621441335,
"density_atomic": 0.07293274707836929,
"volume": 1974.4217209488347,
"volume_molar": 8.25711494663564,
"formula_full": "Ba4 Sr28 Co20 Cu12 O80",
"formula_reduced": "BaSr7Co5Cu3O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -932.80759592,
"energy_per_atom": -6.477830527222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -845.08759592,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 71.58742,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.174000Z",
"spacegroup": 1
},
{
"id": "mp-850939",
"created_at": "2022-09-04T14:46:20.473161Z",
"structure_string": "Li2 Mn1 V1 P4 O14\n1.0\n4.854780 -0.015621 0.004812\n0.101694 8.336835 -0.004639\n-2.261363 -0.186684 6.708292\nLi Mn V P O\n2 1 1 4 14\ndirect\n0.172642 0.859216 0.670747 Li\n0.824486 0.355997 0.329947 Li\n0.790956 0.998777 0.271768 Mn\n0.211359 0.499436 0.725272 V\n0.402755 0.175536 0.522722 P\n0.220091 0.785797 0.091007 P\n0.784191 0.288949 0.912340 P\n0.600458 0.680794 0.480663 P\n0.042901 0.326748 0.843315 O\n0.141891 0.698986 0.888719 O\n0.188516 0.033542 0.477751 O\n0.248474 0.337737 0.505038 O\n0.388843 0.674776 0.601839 O\n0.594698 0.438140 0.910424 O\n0.591881 0.153188 0.752391 O\n0.405170 0.657120 0.247983 O\n0.405869 0.935380 0.096090 O\n0.610461 0.171586 0.397102 O\n0.755983 0.841350 0.506464 O\n0.809035 0.536925 0.513393 O\n0.865157 0.207909 0.111706 O\n0.944180 0.827691 0.143319 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8591085491381265,
"density_atomic": 0.08099999030971243,
"volume": 271.60497076457125,
"volume_molar": 7.434742568454241,
"formula_full": "Li2 Mn1 V1 P4 O14",
"formula_reduced": "Li2MnV(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -171.61290649,
"energy_per_atom": -7.800586658636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.62690649,
"band_gap": 0.0101000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.883962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.513000Z",
"spacegroup": 1
},
{
"id": "mp-1099886",
"created_at": "2022-09-04T14:46:23.838937Z",
"structure_string": "Ba3 Sr1 Co1 Cu3 O12\n1.0\n5.628640 -5.644186 0.000000\n5.628640 5.644186 0.000000\n0.000000 0.000000 3.984412\nBa Sr Co Cu O\n3 1 1 3 12\ndirect\n0.750594 0.248657 0.500000 Ba\n0.248326 0.248326 0.500000 Ba\n0.248657 0.750594 0.500000 Ba\n0.753157 0.753157 0.500000 Sr\n0.502761 0.502761 0.000000 Co\n0.999612 0.999612 0.000000 Cu\n0.000288 0.500708 0.000000 Cu\n0.500708 0.000288 0.000000 Cu\n0.992194 0.992194 0.500000 O\n0.992129 0.507949 0.500000 O\n0.507949 0.992129 0.500000 O\n0.504486 0.504486 0.500000 O\n0.748536 0.988178 0.000000 O\n0.743010 0.508917 0.000000 O\n0.251640 0.997337 0.000000 O\n0.259652 0.501867 0.000000 O\n0.997337 0.251640 0.000000 O\n0.988178 0.748536 0.000000 O\n0.501867 0.259652 0.000000 O\n0.508917 0.743010 0.000000 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 6.173278051336714,
"density_atomic": 0.0790007056915999,
"volume": 253.16229551259042,
"volume_molar": 7.62289489350768,
"formula_full": "Ba3 Sr1 Co1 Cu3 O12",
"formula_reduced": "Ba3SrCo(CuO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -120.86683252,
"energy_per_atom": -6.043341626,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.98483252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.657635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.016000Z",
"spacegroup": 38
},
{
"id": "mp-1226333",
"created_at": "2022-09-04T14:46:30.275919Z",
"structure_string": "Co1 H8 C6 N6 O2\n1.0\n-0.087618 0.007067 6.715876\n-5.672702 3.655533 3.222534\n-5.684518 -3.665052 3.214304\nCo H C N O\n1 8 6 6 2\ndirect\n0.500000 0.000000 0.000000 Co\n0.704047 0.759283 0.759619 H\n0.295953 0.240717 0.240381 H\n0.424518 0.841586 0.595693 H\n0.409677 0.604403 0.846240 H\n0.575482 0.158414 0.404307 H\n0.590323 0.395597 0.153760 H\n0.212515 0.865199 0.836511 H\n0.787485 0.134801 0.163489 H\n0.841754 0.262159 0.571100 C\n0.842095 0.569617 0.263157 C\n0.158246 0.737841 0.428900 C\n0.157905 0.430383 0.736843 C\n0.389802 0.780645 0.772505 C\n0.610198 0.219355 0.227495 C\n0.955343 0.380359 0.382282 N\n0.044657 0.619641 0.617718 N\n0.750869 0.147328 0.742212 N\n0.751430 0.741314 0.147386 N\n0.249131 0.852672 0.257788 N\n0.248570 0.258686 0.852614 N\n0.542516 0.824994 0.823258 O\n0.457485 0.175006 0.176742 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O",
"density": 1.5285992410290496,
"density_atomic": 0.08299693685143256,
"volume": 277.118660911195,
"volume_molar": 7.255859057521416,
"formula_full": "Co1 H8 C6 N6 O2",
"formula_reduced": "CoH8C6(N3O)2",
"formula_anonymous": "AB2C6D6E8",
"energy": -154.12884992,
"energy_per_atom": -6.701254344347825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.95084992,
"band_gap": 1.5851,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.202000Z",
"spacegroup": 2
},
{
"id": "mp-1518507",
"created_at": "2022-09-04T14:46:21.670457Z",
"structure_string": "Ba4 Eu4 Y4 Sn4 O24\n1.0\n8.522925 0.000000 0.000000\n0.000000 8.447077 0.000000\n0.000000 0.000000 8.587770\nBa Eu Y Sn O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.000000 Ba\n0.500000 -0.000000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.500000 0.000000 Eu\n0.000000 -0.000000 0.500000 Eu\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.250000 Y\n0.750000 0.250000 0.750000 Y\n0.250000 0.750000 0.750000 Y\n0.750000 0.750000 0.750000 Sn\n0.250000 0.250000 0.750000 Sn\n0.250000 0.750000 0.250000 Sn\n0.750000 0.250000 0.250000 Sn\n0.990976 0.199399 0.297932 O\n0.009024 0.800601 0.297932 O\n0.009024 0.199399 0.702068 O\n0.990976 0.800601 0.702068 O\n0.282041 0.989905 0.218741 O\n0.282041 0.010095 0.781259 O\n0.717959 0.010095 0.218741 O\n0.717959 0.989905 0.781259 O\n0.198438 0.295525 0.991285 O\n0.801562 0.295525 0.008715 O\n0.198438 0.704475 0.008715 O\n0.801562 0.704475 0.991285 O\n0.509024 0.300601 0.202068 O\n0.490976 0.699399 0.202068 O\n0.490976 0.300601 0.797932 O\n0.509024 0.699399 0.797932 O\n0.217959 0.510095 0.281259 O\n0.217959 0.489905 0.718741 O\n0.782041 0.489905 0.281259 O\n0.782041 0.510095 0.718741 O\n0.301562 0.204475 0.508715 O\n0.698438 0.204475 0.491285 O\n0.301562 0.795525 0.491285 O\n0.698438 0.795525 0.508715 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Eu",
"Y",
"Sn",
"O"
],
"chemical_system": "Ba-Eu-O-Sn-Y",
"density": 6.36967678218252,
"density_atomic": 0.06469704828108647,
"volume": 618.2662279461921,
"volume_molar": 9.308215629615537,
"formula_full": "Ba4 Eu4 Y4 Sn4 O24",
"formula_reduced": "BaEuYSnO6",
"formula_anonymous": "ABCDE6",
"energy": -329.67843635,
"energy_per_atom": -8.24196090875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.19043635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9396346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.844000Z",
"spacegroup": 48
},
{
"id": "mp-761236",
"created_at": "2022-09-04T14:46:19.902677Z",
"structure_string": "Li3 Mn3 V3 P12 O42\n1.0\n7.035053 0.000000 0.000000\n-0.289834 -8.158287 0.000000\n-2.396205 0.059472 -13.775959\nLi Mn V P O\n3 3 3 12 42\ndirect\n0.282979 0.863272 0.610892 Li\n0.947893 0.863106 0.276614 Li\n0.386563 0.358031 0.057806 Li\n0.005959 0.006992 0.739352 Mn\n0.671925 0.006861 0.405956 Mn\n0.346963 0.992933 0.068744 Mn\n0.652099 0.505825 0.926827 V\n0.317912 0.493878 0.598863 V\n0.984896 0.495399 0.265770 V\n0.384591 0.175071 0.866398 P\n0.016883 0.780917 0.926605 P\n0.652449 0.286268 0.738700 P\n0.282855 0.678568 0.798512 P\n0.685948 0.781280 0.594139 P\n0.950122 0.679386 0.465968 P\n0.052331 0.176418 0.531905 P\n0.319840 0.287454 0.405223 P\n0.720568 0.177076 0.197887 P\n0.352525 0.781656 0.260116 P\n0.979872 0.290703 0.070434 P\n0.617364 0.682012 0.133717 P\n0.824425 0.339275 0.985036 O\n0.848387 0.679058 0.954520 O\n0.956818 0.932129 0.866826 O\n0.410968 0.038313 0.940861 O\n0.429653 0.344848 0.916669 O\n0.475958 0.662395 0.869801 O\n0.710757 0.440154 0.802970 O\n0.548806 0.152211 0.800635 O\n0.117597 0.652395 0.863844 O\n0.812755 0.200190 0.705537 O\n0.189908 0.174871 0.799318 O\n0.830702 0.825275 0.685278 O\n0.262461 0.844102 0.750045 O\n0.253098 0.535131 0.726076 O\n0.496158 0.336011 0.652094 O\n0.508642 0.686512 0.619941 O\n0.781616 0.652645 0.530235 O\n0.618815 0.932127 0.534090 O\n0.855652 0.172617 0.466991 O\n0.088929 0.038631 0.606477 O\n0.094445 0.347619 0.578070 O\n0.925399 0.844432 0.416245 O\n0.922057 0.535543 0.394030 O\n0.143597 0.672055 0.537668 O\n0.372942 0.439413 0.471303 O\n0.215119 0.150075 0.464808 O\n0.480666 0.202239 0.371835 O\n0.495158 0.827648 0.351792 O\n0.753293 0.038839 0.271746 O\n0.762003 0.347692 0.244688 O\n0.811660 0.669476 0.204680 O\n0.164034 0.338056 0.318497 O\n0.174275 0.689671 0.286731 O\n0.883014 0.150387 0.130913 O\n0.448840 0.648944 0.199277 O\n0.289604 0.931217 0.197678 O\n0.522529 0.176499 0.132342 O\n0.595578 0.848251 0.089247 O\n0.580745 0.537362 0.061512 O\n0.039306 0.441279 0.137680 O\n0.152451 0.214291 0.040898 O\n0.158691 0.821844 0.019808 O\n",
"nsites": 63,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.902733403493838,
"density_atomic": 0.07968055583697582,
"volume": 790.6571350844519,
"volume_molar": 7.557854857741117,
"formula_full": "Li3 Mn3 V3 P12 O42",
"formula_reduced": "LiMnV(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -496.50102846,
"energy_per_atom": -7.880968705714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -457.54302846,
"band_gap": 1.3746999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.885000Z",
"spacegroup": 1
},
{
"id": "mp-1194155",
"created_at": "2022-09-04T14:46:26.718021Z",
"structure_string": "Zn1 Sn2 H12 O6 F6\n1.0\n-6.737746 0.073424 2.113716\n-0.905640 -6.911248 1.600750\n-0.017291 -0.107808 7.170920\nZn Sn H O F\n1 2 12 6 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.323059 0.365245 0.310605 Sn\n0.676941 0.634755 0.689395 Sn\n0.248916 0.272135 0.915113 H\n0.751084 0.727865 0.084887 H\n0.072712 0.368015 0.814066 H\n0.927288 0.631985 0.185934 H\n0.901975 0.239121 0.252218 H\n0.098025 0.760879 0.747782 H\n0.790342 0.051913 0.360226 H\n0.209658 0.948087 0.639774 H\n0.235332 0.945009 0.257033 H\n0.764668 0.054991 0.742967 H\n0.349387 0.827933 0.084790 H\n0.650613 0.172067 0.915210 H\n0.155392 0.243922 0.849163 O\n0.844608 0.756078 0.150837 O\n0.827107 0.144394 0.230733 O\n0.172893 0.855606 0.769267 O\n0.215553 0.870926 0.164723 O\n0.784447 0.129074 0.835277 O\n0.269377 0.072473 0.409191 F\n0.730623 0.927527 0.590809 F\n0.031745 0.414053 0.271579 F\n0.968255 0.585947 0.728421 F\n0.421080 0.302577 0.020236 F\n0.578920 0.697423 0.979764 F\n",
"nsites": 27,
"nelements": 5,
"elements": [
"Zn",
"Sn",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-Sn-Zn",
"density": 2.6160423568626587,
"density_atomic": 0.08103519511938366,
"volume": 333.1885603560617,
"volume_molar": 7.431512629947997,
"formula_full": "Zn1 Sn2 H12 O6 F6",
"formula_reduced": "ZnSn2H12(OF)6",
"formula_anonymous": "AB2C6D6E12",
"energy": -137.53751882,
"energy_per_atom": -5.093982178518519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.64351882,
"band_gap": 4.7197,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.117000Z",
"spacegroup": 2
},
{
"id": "mp-720971",
"created_at": "2022-09-04T14:46:30.092656Z",
"structure_string": "Ca12 Al11 Si3 Cl5 O32\n1.0\n10.459662 0.000000 0.000000\n-3.505401 9.866340 0.000000\n-3.498216 -4.909317 8.564868\nCa Al Si Cl O\n12 11 3 5 32\ndirect\n0.652058 0.258694 0.901699 Ca\n0.748727 0.140202 0.391617 Ca\n0.352419 0.099858 0.246096 Ca\n0.753179 0.606729 0.862028 Ca\n0.142652 0.394762 0.750954 Ca\n0.101315 0.240474 0.348644 Ca\n0.244357 0.361856 0.107227 Ca\n0.852181 0.751401 0.604979 Ca\n0.891067 0.647312 0.246416 Ca\n0.608836 0.861476 0.761127 Ca\n0.391489 0.740805 0.135222 Ca\n0.250821 0.891135 0.641524 Ca\n0.872119 0.124174 0.744615 Al\n0.001831 0.034227 0.500615 Al\n0.380319 0.254784 0.625574 Al\n0.629714 0.375215 0.256496 Al\n0.532263 0.497314 0.000397 Al\n0.966419 0.965667 0.963310 Al\n0.254600 0.626896 0.377285 Al\n0.121010 0.744926 0.872316 Al\n0.031619 0.499232 0.000604 Al\n0.748397 0.874623 0.124419 Al\n0.498255 0.001927 0.033307 Al\n0.466330 0.465912 0.465590 Si\n0.003303 0.536825 0.500867 Si\n0.499104 0.999958 0.535305 Si\n0.749509 0.374036 0.623891 Cl\n0.875885 0.247869 0.126125 Cl\n0.376674 0.628114 0.752012 Cl\n0.624335 0.748624 0.372693 Cl\n0.124142 0.877243 0.251632 Cl\n0.902290 0.020620 0.316480 O\n0.917878 0.123546 0.598069 O\n0.673059 0.076443 0.689853 O\n0.419410 0.097143 0.607172 O\n0.578829 0.182121 0.207928 O\n0.188665 0.203387 0.587036 O\n0.522619 0.395785 0.818727 O\n0.386912 0.308992 0.482283 O\n0.014428 0.313683 0.900325 O\n0.139893 0.133256 0.123294 O\n0.828856 0.517749 0.402819 O\n0.490514 0.393584 0.313794 O\n0.975349 0.793436 0.870216 O\n0.613083 0.410366 0.101387 O\n0.001335 0.380993 0.497448 O\n0.868775 0.503871 0.005554 O\n0.618150 0.620384 0.620771 O\n0.121891 0.599225 0.918373 O\n0.311452 0.487262 0.390304 O\n0.797059 0.881247 0.979415 O\n0.358568 0.482465 0.992714 O\n0.700768 0.682373 0.085173 O\n0.879921 0.979756 0.792217 O\n0.080742 0.690216 0.675089 O\n0.104623 0.615349 0.425934 O\n0.202424 0.580894 0.185513 O\n0.400226 0.825483 0.517799 O\n0.492301 0.009044 0.866785 O\n0.596109 0.915735 0.118228 O\n0.011549 0.876724 0.518202 O\n0.498012 0.995582 0.379470 O\n0.309381 0.906016 0.012038 O\n",
"nsites": 63,
"nelements": 5,
"elements": [
"Ca",
"Al",
"Si",
"Cl",
"O"
],
"chemical_system": "Al-Ca-Cl-O-Si",
"density": 2.914287229038886,
"density_atomic": 0.07127646414119945,
"volume": 883.882228994922,
"volume_molar": 8.448989203603134,
"formula_full": "Ca12 Al11 Si3 Cl5 O32",
"formula_reduced": "Ca12Al11Si3Cl5O32",
"formula_anonymous": "A3B5C11D12E32",
"energy": -463.55188947,
"energy_per_atom": -7.357966499523809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.49788947,
"band_gap": 4.3306,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.942000Z",
"spacegroup": 1
},
{
"id": "mp-632684",
"created_at": "2022-09-04T14:46:25.397103Z",
"structure_string": "Na2 P2 H6 N2 O6\n1.0\n2.903129 -5.028367 0.000000\n2.903129 5.028367 0.000000\n0.000000 0.000000 6.141052\nNa P H N O\n2 2 6 2 6\ndirect\n0.000000 0.000000 0.499307 Na\n0.000000 0.000000 0.999307 Na\n0.666667 0.333333 0.807647 P\n0.333333 0.666667 0.307647 P\n0.844988 0.491769 0.162469 H\n0.646781 0.155012 0.162469 H\n0.508231 0.353219 0.162469 H\n0.155012 0.508231 0.662469 H\n0.353219 0.844988 0.662469 H\n0.491769 0.646781 0.662469 H\n0.666667 0.333333 0.101767 N\n0.333333 0.666667 0.601767 N\n0.374823 0.147964 0.749994 O\n0.773141 0.625177 0.749994 O\n0.852036 0.226859 0.749994 O\n0.625177 0.852036 0.249994 O\n0.226859 0.374823 0.249994 O\n0.147964 0.773141 0.249994 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Na",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-Na-O-P",
"density": 2.2041020692260593,
"density_atomic": 0.10039369366393452,
"volume": 179.294130368931,
"volume_molar": 5.99852494735274,
"formula_full": "Na2 P2 H6 N2 O6",
"formula_reduced": "NaPH3NO3",
"formula_anonymous": "ABCD3E3",
"energy": -110.86688342,
"energy_per_atom": -6.159271301111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.02288342,
"band_gap": 5.1085,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004612,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.031000Z",
"spacegroup": 173
},
{
"id": "mp-14536",
"created_at": "2022-09-04T14:46:30.459941Z",
"structure_string": "K8 Na16 Zn24 P24 O96\n1.0\n8.954652 -15.509912 0.000000\n8.954652 15.509912 0.000000\n0.000000 0.000000 8.299363\nK Na Zn P O\n8 16 24 24 96\ndirect\n0.000000 0.000000 0.343611 K\n0.000000 0.000000 0.843611 K\n0.999183 0.501930 0.328450 K\n0.497253 0.999183 0.828450 K\n0.501930 0.502747 0.828450 K\n0.498070 0.497253 0.328450 K\n0.502747 0.000817 0.328450 K\n0.000817 0.498070 0.828450 K\n0.322149 0.152831 0.810201 Na\n0.169318 0.322149 0.310201 Na\n0.152831 0.830682 0.310201 Na\n0.847169 0.169318 0.810201 Na\n0.830682 0.677851 0.810201 Na\n0.677851 0.847169 0.310201 Na\n0.157637 0.338508 0.860654 Na\n0.819129 0.157637 0.360654 Na\n0.338508 0.180871 0.360654 Na\n0.661492 0.819129 0.860654 Na\n0.180871 0.842363 0.860654 Na\n0.842363 0.661492 0.360654 Na\n0.333333 0.666667 0.365145 Na\n0.666667 0.333333 0.865145 Na\n0.333333 0.666667 0.805111 Na\n0.666667 0.333333 0.305111 Na\n0.161919 0.172519 0.006886 Zn\n0.989399 0.161919 0.506886 Zn\n0.172519 0.010601 0.506886 Zn\n0.827481 0.989399 0.006886 Zn\n0.010601 0.838081 0.006886 Zn\n0.838081 0.827481 0.506886 Zn\n0.004240 0.335801 0.168143 Zn\n0.668438 0.004240 0.668143 Zn\n0.335801 0.331562 0.668143 Zn\n0.664199 0.668438 0.168143 Zn\n0.331562 0.995760 0.168143 Zn\n0.995760 0.664199 0.668143 Zn\n0.508486 0.339275 0.159908 Zn\n0.169211 0.508486 0.659908 Zn\n0.339275 0.830789 0.659908 Zn\n0.660725 0.169211 0.159908 Zn\n0.830789 0.491514 0.159908 Zn\n0.491514 0.660725 0.659908 Zn\n0.329400 0.495502 0.160535 Zn\n0.833897 0.329400 0.660535 Zn\n0.495502 0.166103 0.660535 Zn\n0.504498 0.833897 0.160535 Zn\n0.166103 0.670600 0.160535 Zn\n0.670600 0.504498 0.660535 Zn\n0.159632 0.173786 0.612634 P\n0.985846 0.159632 0.112634 P\n0.173786 0.014154 0.112634 P\n0.826214 0.985846 0.612634 P\n0.014154 0.840368 0.612634 P\n0.840368 0.826214 0.112634 P\n0.009636 0.338469 0.559471 P\n0.671168 0.009636 0.059471 P\n0.338469 0.328832 0.059471 P\n0.661531 0.671168 0.559471 P\n0.328832 0.990364 0.559471 P\n0.990364 0.661531 0.059471 P\n0.170620 0.511538 0.053724 P\n0.659082 0.170620 0.553724 P\n0.511538 0.340918 0.553724 P\n0.488462 0.659082 0.053724 P\n0.340918 0.829380 0.053724 P\n0.829380 0.488462 0.553724 P\n0.326069 0.487959 0.551772 P\n0.838110 0.326069 0.051772 P\n0.487959 0.161890 0.051772 P\n0.512041 0.838110 0.551772 P\n0.161890 0.673931 0.551772 P\n0.673931 0.512041 0.051772 P\n0.039729 0.257712 0.071775 O\n0.782017 0.039729 0.571775 O\n0.257712 0.217983 0.571775 O\n0.742288 0.782017 0.071775 O\n0.217983 0.960271 0.071775 O\n0.960271 0.742288 0.571775 O\n0.120231 0.574345 0.562127 O\n0.545886 0.120231 0.062127 O\n0.574345 0.454114 0.062127 O\n0.425655 0.545886 0.562127 O\n0.454114 0.879769 0.562127 O\n0.879769 0.425655 0.062127 O\n0.201354 0.056505 0.282075 O\n0.144849 0.201354 0.782075 O\n0.056505 0.855151 0.782075 O\n0.943495 0.144849 0.282075 O\n0.855151 0.798646 0.282075 O\n0.798646 0.943495 0.782075 O\n0.240756 0.284830 0.104106 O\n0.955926 0.240756 0.604106 O\n0.284830 0.044074 0.604106 O\n0.715170 0.955926 0.104106 O\n0.044074 0.759244 0.104106 O\n0.759244 0.715170 0.604106 O\n0.213972 0.455323 0.074315 O\n0.758648 0.213972 0.574315 O\n0.455323 0.241352 0.574315 O\n0.544677 0.758648 0.074315 O\n0.241352 0.786028 0.074315 O\n0.786028 0.544677 0.574315 O\n0.113148 0.201385 0.487147 O\n0.911763 0.113148 0.987147 O\n0.201385 0.088237 0.987147 O\n0.798615 0.911763 0.487147 O\n0.088237 0.886852 0.487147 O\n0.886852 0.798615 0.987147 O\n0.071570 0.451623 0.071436 O\n0.619947 0.071570 0.571436 O\n0.451623 0.380053 0.571436 O\n0.548377 0.619947 0.071436 O\n0.380053 0.928430 0.071436 O\n0.928430 0.548377 0.571436 O\n0.050413 0.622316 0.062453 O\n0.428097 0.050413 0.562453 O\n0.622316 0.571903 0.562453 O\n0.377684 0.428097 0.062453 O\n0.571903 0.949587 0.062453 O\n0.949587 0.377684 0.562453 O\n0.121396 0.074481 0.606747 O\n0.046915 0.121396 0.106747 O\n0.074481 0.953085 0.106747 O\n0.925519 0.046915 0.606747 O\n0.953085 0.878604 0.606747 O\n0.878604 0.925519 0.106747 O\n0.285714 0.546468 0.582299 O\n0.739246 0.285714 0.082299 O\n0.546468 0.260754 0.082299 O\n0.453532 0.739246 0.582299 O\n0.260754 0.714286 0.582299 O\n0.714286 0.453532 0.082299 O\n0.204895 0.585364 0.181982 O\n0.619531 0.204895 0.681982 O\n0.585364 0.380469 0.681982 O\n0.414636 0.619531 0.181982 O\n0.380469 0.795105 0.181982 O\n0.795105 0.414636 0.681982 O\n0.084106 0.385717 0.684429 O\n0.698389 0.084106 0.184429 O\n0.385717 0.301611 0.184429 O\n0.614283 0.698389 0.684429 O\n0.301611 0.915894 0.684429 O\n0.915894 0.614283 0.184429 O\n0.191614 0.555319 0.885153 O\n0.636295 0.191614 0.385153 O\n0.555319 0.363705 0.385153 O\n0.444681 0.636295 0.885153 O\n0.363705 0.808386 0.885153 O\n0.808386 0.444681 0.385153 O\n0.051642 0.350537 0.390479 O\n0.701105 0.051642 0.890479 O\n0.350537 0.298895 0.890479 O\n0.649463 0.701105 0.390479 O\n0.298895 0.948358 0.390479 O\n0.948358 0.649463 0.890479 O\n0.292765 0.413876 0.678897 O\n0.878888 0.292765 0.178897 O\n0.413876 0.121112 0.178897 O\n0.586124 0.878888 0.678897 O\n0.121112 0.707235 0.678897 O\n0.707235 0.586124 0.178897 O\n0.301158 0.445746 0.382413 O\n0.855412 0.301158 0.882413 O\n0.445746 0.144588 0.882413 O\n0.554254 0.855412 0.382413 O\n0.144588 0.698842 0.382413 O\n0.698842 0.554254 0.882413 O\n",
"nsites": 168,
"nelements": 5,
"elements": [
"K",
"Na",
"Zn",
"P",
"O"
],
"chemical_system": "K-Na-O-P-Zn",
"density": 3.2628015697386643,
"density_atomic": 0.07287464955122502,
"volume": 2305.3284102849716,
"volume_molar": 8.263697729025674,
"formula_full": "K8 Na16 Zn24 P24 O96",
"formula_reduced": "KNa2Zn3(PO4)3",
"formula_anonymous": "AB2C3D3E12",
"energy": -1084.9210365,
"energy_per_atom": -6.4578633125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1018.9690365,
"band_gap": 3.8578,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3081968,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.531000Z",
"spacegroup": 173
}
]
}