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=decomposes_to&page=50",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=48",
"results": [
{
"id": "mp-1105296",
"created_at": "2022-09-04T14:40:08.221674Z",
"structure_string": "Sr4 Ge12\n1.0\n-3.906721 3.906721 6.093105\n3.906721 -3.906721 6.093105\n3.906721 3.906721 -6.093105\nSr Ge\n4 12\ndirect\n0.170508 0.170508 0.000000 Sr\n0.829492 0.829492 0.000000 Sr\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.000000 0.336947 0.336947 Ge\n0.000000 0.663053 0.663053 Ge\n0.336947 0.000000 0.336947 Ge\n0.663053 0.000000 0.663053 Ge\n0.787470 0.425709 0.000000 Ge\n0.425709 0.787470 0.000000 Ge\n0.787470 0.787470 0.361762 Ge\n0.425709 0.425709 0.638238 Ge\n0.212530 0.574291 0.000000 Ge\n0.574291 0.212530 0.000000 Ge\n0.212530 0.212530 0.638238 Ge\n0.574291 0.574291 0.361762 Ge\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sr",
"Ge"
],
"chemical_system": "Ge-Sr",
"density": 5.455740630590126,
"density_atomic": 0.04301268316923345,
"volume": 371.9833040186771,
"volume_molar": 14.00084885731467,
"formula_full": "Sr4 Ge12",
"formula_reduced": "SrGe3",
"formula_anonymous": "AB3",
"energy": -66.74277591,
"energy_per_atom": -4.171423494375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.74277591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056299,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.408000Z",
"spacegroup": 139
},
{
"id": "mp-1227378",
"created_at": "2022-09-04T14:40:08.941908Z",
"structure_string": "Ba1 Ti1 Mn1 Bi1 O6\n1.0\n0.000000 3.996439 3.996439\n3.996439 0.000000 3.996439\n3.996439 3.996439 0.000000\nBa Ti Mn Bi O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Bi\n0.003461 0.496539 0.496539 O\n0.496539 0.003461 0.003461 O\n0.003461 0.496539 0.003461 O\n0.496539 0.003461 0.496539 O\n0.496539 0.496539 0.003461 O\n0.003461 0.003461 0.496539 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ti",
"Mn",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Mn-O-Ti",
"density": 7.09059639296558,
"density_atomic": 0.07833402440120633,
"volume": 127.65844824699191,
"volume_molar": 7.6877714454656045,
"formula_full": "Ba1 Ti1 Mn1 Bi1 O6",
"formula_reduced": "BaTiMnBiO6",
"formula_anonymous": "ABCDE6",
"energy": -77.50479028000001,
"energy_per_atom": -7.750479028000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.71479028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0101239,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.700000Z",
"spacegroup": 216
},
{
"id": "mp-1646634",
"created_at": "2022-09-04T14:40:08.074900Z",
"structure_string": "Li14 Mn10 O24\n1.0\n-0.148559 -0.094826 6.037725\n6.497106 7.344817 1.001685\n-3.309137 7.487463 -2.899328\nLi Mn O\n14 10 24\ndirect\n0.500123 0.000010 0.000069 Li\n0.999962 0.500029 0.500041 Li\n0.920813 0.335245 0.829591 Li\n0.407477 0.820240 0.338871 Li\n0.079164 0.664770 0.170400 Li\n0.592253 0.179560 0.661078 Li\n0.400842 0.341381 0.820420 Li\n0.909950 0.837007 0.320955 Li\n0.599095 0.658449 0.179653 Li\n0.090233 0.163012 0.678913 Li\n0.257192 0.511442 0.992049 Li\n0.748348 0.002491 0.496121 Li\n0.742839 0.488478 0.007978 Li\n0.251818 0.997422 0.503868 Li\n0.499917 0.499902 0.500048 Mn\n0.999991 0.000064 0.999717 Mn\n0.835186 0.662796 0.665582 Mn\n0.331118 0.162367 0.167834 Mn\n0.164626 0.337153 0.334446 Mn\n0.668872 0.837491 0.832244 Mn\n0.324859 0.661403 0.666112 Mn\n0.824160 0.162553 0.166954 Mn\n0.675177 0.338564 0.333950 Mn\n0.175874 0.837636 0.832976 Mn\n0.729150 0.157748 0.934225 O\n0.228737 0.659137 0.430794 O\n0.270907 0.842375 0.065685 O\n0.771239 0.340700 0.569346 O\n0.191990 0.149053 0.938745 O\n0.687798 0.650629 0.433368 O\n0.808154 0.851082 0.061110 O\n0.312070 0.349193 0.566750 O\n0.032211 0.307026 0.105312 O\n0.566354 0.828238 0.597995 O\n0.967865 0.693085 0.894735 O\n0.433709 0.171798 0.402090 O\n0.560116 0.325762 0.094895 O\n0.064282 0.829161 0.597376 O\n0.439831 0.674364 0.905192 O\n0.935750 0.170931 0.402734 O\n0.400444 0.498053 0.262899 O\n0.904884 0.999534 0.763426 O\n0.599433 0.501902 0.737092 O\n0.095079 0.000639 0.236285 O\n0.893381 0.495210 0.247397 O\n0.367186 0.976504 0.761583 O\n0.106586 0.504771 0.752683 O\n0.632955 0.023639 0.238411 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8605269735220373,
"density_atomic": 0.10828638526152527,
"volume": 443.26902116156106,
"volume_molar": 5.561309249963207,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.7406393,
"energy_per_atom": -7.077929985416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.5726393,
"band_gap": 0.7646000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0027898,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.064000Z",
"spacegroup": 2
},
{
"id": "mp-777816",
"created_at": "2022-09-04T14:40:08.078994Z",
"structure_string": "Li6 Mn2 V2 P6 O24\n1.0\n7.958667 -4.241907 0.000000\n7.958667 4.241907 0.000000\n5.697763 0.000000 6.990683\nLi Mn V P O\n6 2 2 6 24\ndirect\n0.266076 0.921021 0.663684 Li\n0.921021 0.663684 0.266076 Li\n0.663684 0.266076 0.921021 Li\n0.335540 0.736959 0.077483 Li\n0.077483 0.335540 0.736959 Li\n0.736959 0.077483 0.335540 Li\n0.652400 0.652400 0.652400 Mn\n0.145849 0.145849 0.145849 Mn\n0.853494 0.853494 0.853494 V\n0.348935 0.348935 0.348935 V\n0.959092 0.250490 0.539957 P\n0.539957 0.959092 0.250490 P\n0.250490 0.539957 0.959092 P\n0.749178 0.459178 0.041477 P\n0.459178 0.041477 0.749178 P\n0.041477 0.749178 0.459178 P\n0.156410 0.208819 0.537587 O\n0.834308 0.463240 0.507914 O\n0.507914 0.834308 0.463240 O\n0.537587 0.156410 0.208819 O\n0.208819 0.537587 0.156410 O\n0.990733 0.198079 0.389488 O\n0.745518 0.867162 0.119256 O\n0.389488 0.990733 0.198079 O\n0.463240 0.507914 0.834308 O\n0.119256 0.745518 0.867162 O\n0.198079 0.389488 0.990733 O\n0.867162 0.119256 0.745518 O\n0.140112 0.870476 0.256207 O\n0.802113 0.615794 0.002661 O\n0.870476 0.256207 0.140112 O\n0.533554 0.495549 0.166261 O\n0.615794 0.002661 0.802113 O\n0.256207 0.140112 0.870476 O\n0.002661 0.802113 0.615794 O\n0.792792 0.457084 0.848061 O\n0.457084 0.848061 0.792792 O\n0.495549 0.166261 0.533554 O\n0.166261 0.533554 0.495549 O\n0.848061 0.792792 0.457084 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8961491612527945,
"density_atomic": 0.08474399041980162,
"volume": 472.009871164309,
"volume_molar": 7.106274710652335,
"formula_full": "Li6 Mn2 V2 P6 O24",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -304.44941423,
"energy_per_atom": -7.61123535575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.22541423,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.553000Z",
"spacegroup": 146
},
{
"id": "mp-573051",
"created_at": "2022-09-04T14:40:08.086993Z",
"structure_string": "Re6 O18 F6\n1.0\n6.323008 0.000000 0.000000\n0.000000 6.961334 0.000000\n0.000000 0.045960 10.921157\nRe O F\n6 18 6\ndirect\n0.038940 0.000000 0.250000 Re\n0.278276 0.334720 0.643189 Re\n0.961060 0.000000 0.750000 Re\n0.721724 0.334720 0.143189 Re\n0.721724 0.665280 0.356811 Re\n0.278276 0.665280 0.856811 Re\n0.205788 0.858604 0.166381 O\n0.762755 0.521096 0.481658 O\n0.794212 0.141396 0.833619 O\n0.957991 0.832737 0.381592 O\n0.487308 0.194120 0.600878 O\n0.205788 0.141396 0.333619 O\n0.565976 0.500000 0.250000 O\n0.042009 0.167263 0.618408 O\n0.237245 0.478904 0.518342 O\n0.487308 0.805880 0.899122 O\n0.957991 0.167263 0.118408 O\n0.512692 0.805880 0.399122 O\n0.434024 0.500000 0.750000 O\n0.762755 0.478904 0.018342 O\n0.794212 0.858604 0.666381 O\n0.042009 0.832737 0.881592 O\n0.237245 0.521096 0.981658 O\n0.512692 0.194120 0.100878 O\n0.948019 0.500000 0.250000 F\n0.051981 0.500000 0.750000 F\n0.767119 0.166313 0.309943 F\n0.232881 0.833687 0.690057 F\n0.767119 0.833687 0.190057 F\n0.232881 0.166313 0.809943 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Re",
"O",
"F"
],
"chemical_system": "F-O-Re",
"density": 5.247897890343903,
"density_atomic": 0.06240744484136858,
"volume": 480.7118778257307,
"volume_molar": 9.649715310901575,
"formula_full": "Re6 O18 F6",
"formula_reduced": "ReO3F",
"formula_anonymous": "ABC3",
"energy": -240.81488292,
"energy_per_atom": -8.027162764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.67688292,
"band_gap": 3.009,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025574,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.132000Z",
"spacegroup": 13
},
{
"id": "mp-1575580",
"created_at": "2022-09-04T14:40:08.089326Z",
"structure_string": "K12 Fe4 P4 C4 O28\n1.0\n0.007058 0.000339 5.675452\n9.662987 -0.002616 0.016529\n-0.003863 14.001239 -0.001157\nK Fe P C O\n12 4 4 4 28\ndirect\n0.757315 0.072160 0.123287 K\n0.756443 0.072676 0.626638 K\n0.242492 0.927805 0.376320 K\n0.243733 0.927140 0.873453 K\n0.254742 0.282961 0.002970 K\n0.254961 0.284526 0.506675 K\n0.255020 0.283753 0.244803 K\n0.255460 0.283796 0.745458 K\n0.744111 0.716539 0.255249 K\n0.745292 0.716044 0.754678 K\n0.744326 0.716856 0.496967 K\n0.745559 0.715853 0.993430 K\n0.762429 0.352673 0.873721 Fe\n0.237929 0.647139 0.626266 Fe\n0.759197 0.355004 0.376317 Fe\n0.240438 0.644885 0.123781 Fe\n0.729731 0.421067 0.122949 P\n0.729599 0.418351 0.626957 P\n0.269828 0.579054 0.376907 P\n0.271006 0.581650 0.873257 P\n0.741536 0.082276 0.374615 C\n0.743727 0.079381 0.875423 C\n0.258523 0.917808 0.125406 C\n0.256256 0.920490 0.624495 C\n0.256317 0.051371 0.124994 O\n0.260045 0.054089 0.625092 O\n0.743268 0.948678 0.374752 O\n0.739875 0.945730 0.875001 O\n0.938303 0.153479 0.374251 O\n0.943096 0.147391 0.875917 O\n0.061928 0.846395 0.125888 O\n0.056918 0.852378 0.623901 O\n0.545066 0.153198 0.374807 O\n0.548613 0.152345 0.875410 O\n0.455238 0.847116 0.125423 O\n0.451403 0.847515 0.624341 O\n0.474877 0.485229 0.123389 O\n0.473587 0.477835 0.626417 O\n0.524730 0.514901 0.376164 O\n0.527045 0.522269 0.874198 O\n0.086415 0.460783 0.375529 O\n0.088774 0.462537 0.874238 O\n0.913059 0.539289 0.124565 O\n0.911677 0.537483 0.625735 O\n0.757814 0.330217 0.031127 O\n0.762213 0.322796 0.537993 O\n0.757117 0.325566 0.211758 O\n0.761931 0.327420 0.718902 O\n0.241852 0.674402 0.288090 O\n0.239412 0.672531 0.781236 O\n0.242176 0.669958 0.468694 O\n0.237599 0.677209 0.962168 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"K",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-K-O-P",
"density": 2.838341459342842,
"density_atomic": 0.0677214079234709,
"volume": 767.8517265731246,
"volume_molar": 8.892521500446902,
"formula_full": "K12 Fe4 P4 C4 O28",
"formula_reduced": "K3FePCO7",
"formula_anonymous": "ABCD3E7",
"energy": -363.42667082,
"energy_per_atom": -6.988974438846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.16667082,
"band_gap": 3.6584,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.145000Z",
"spacegroup": 2
},
{
"id": "mp-29504",
"created_at": "2022-09-04T14:40:08.089094Z",
"structure_string": "Cl4 F4\n1.0\n3.739401 0.000000 0.000000\n0.000000 6.563056 0.000000\n0.000000 2.045223 7.047905\nCl F\n4 4\ndirect\n0.489882 0.847087 0.290153 Cl\n0.989882 0.152913 0.209847 Cl\n0.510118 0.152913 0.709847 Cl\n0.010118 0.847087 0.790153 Cl\n0.219556 0.632386 0.346816 F\n0.719556 0.367614 0.153184 F\n0.780444 0.367614 0.653184 F\n0.280444 0.632386 0.846816 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cl",
"F"
],
"chemical_system": "Cl-F",
"density": 2.0909804552380304,
"density_atomic": 0.0462510712017937,
"volume": 172.96896681799979,
"volume_molar": 13.020543316122051,
"formula_full": "Cl4 F4",
"formula_reduced": "ClF",
"formula_anonymous": "AB",
"energy": -19.67925168,
"energy_per_atom": -2.45990646,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.83125168,
"band_gap": 2.0897,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011975,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.722000Z",
"spacegroup": 14
},
{
"id": "mp-1224800",
"created_at": "2022-09-04T14:40:08.091329Z",
"structure_string": "Fe1 Te2\n1.0\n1.874572 -3.246854 0.000000\n1.874572 3.246854 0.000000\n0.000000 0.000000 5.839831\nFe Te\n1 2\ndirect\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.254548 Te\n0.666667 0.333333 0.745452 Te\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Fe",
"Te"
],
"chemical_system": "Fe-Te",
"density": 7.265694966378287,
"density_atomic": 0.04220132568137182,
"volume": 71.08781422296022,
"volume_molar": 14.270027452379882,
"formula_full": "Fe1 Te2",
"formula_reduced": "FeTe2",
"formula_anonymous": "AB2",
"energy": -15.77154943,
"energy_per_atom": -5.257183143333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.92754943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3561058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.261000Z",
"spacegroup": 164
},
{
"id": "mp-1244945",
"created_at": "2022-09-04T14:40:08.091800Z",
"structure_string": "Si30 O60\n1.0\n11.235420 0.040406 -0.076083\n0.040493 11.119922 -0.040675\n-0.071973 -0.039428 11.507193\nSi O\n30 60\ndirect\n0.160677 0.515201 0.202243 Si\n0.700569 0.090758 0.814380 Si\n0.145068 0.605226 0.953173 Si\n0.973411 0.753292 0.090089 Si\n0.135994 0.792064 0.283003 Si\n0.909453 0.913484 0.712506 Si\n0.277909 0.771124 0.632096 Si\n0.175901 0.388428 0.542483 Si\n0.081215 0.886263 0.523523 Si\n0.094311 0.055249 0.834043 Si\n0.352172 0.492906 0.366066 Si\n0.337648 0.106375 0.927607 Si\n0.523387 0.057791 0.015991 Si\n0.745421 0.730778 0.603125 Si\n0.781149 0.505489 0.441642 Si\n0.289659 0.319200 0.764555 Si\n0.896654 0.256937 0.890079 Si\n0.366232 0.584315 0.816374 Si\n0.621383 0.694345 0.829249 Si\n0.624373 0.910019 0.422500 Si\n0.568643 0.310568 0.422212 Si\n0.057338 0.428182 0.773230 Si\n0.262448 0.021382 0.635013 Si\n0.523699 0.110457 0.598462 Si\n0.842497 0.284114 0.160633 Si\n0.797882 0.569320 0.191445 Si\n0.387614 0.771217 0.379083 Si\n0.734702 0.724685 0.000154 Si\n0.648404 0.102241 0.243689 Si\n0.998611 0.355009 0.357041 Si\n0.283856 0.632125 0.923430 O\n0.681114 0.400688 0.438381 O\n0.746023 0.175340 0.167675 O\n0.357580 0.780994 0.516004 O\n0.930305 0.374552 0.812912 O\n0.188024 0.986545 0.515758 O\n0.251343 0.488447 0.469541 O\n0.699326 0.644529 0.113814 O\n0.850765 0.809406 0.031025 O\n0.134494 0.772260 0.600639 O\n0.076964 0.556408 0.837320 O\n0.056222 0.832256 0.394552 O\n0.744791 0.631061 0.885204 O\n0.646274 0.060130 0.941716 O\n0.198580 0.061851 0.936774 O\n0.158568 0.333872 0.822895 O\n0.770017 0.593324 0.328148 O\n0.796635 0.994187 0.759099 O\n0.908633 0.434749 0.437518 O\n0.991104 0.149611 0.866750 O\n0.424392 0.983224 0.932782 O\n0.926001 0.629620 0.154526 O\n0.423955 0.173027 0.028309 O\n0.380476 0.094550 0.604282 O\n0.503691 0.615225 0.842695 O\n0.513274 0.840143 0.357445 O\n0.056770 0.436758 0.258022 O\n0.623076 0.799245 0.936571 O\n0.562189 0.031006 0.150250 O\n0.964824 0.949367 0.584309 O\n0.928224 0.255560 0.275767 O\n0.021039 0.928280 0.807573 O\n0.049147 0.843007 0.177117 O\n0.276802 0.831818 0.301457 O\n0.572937 0.002228 0.518479 O\n0.271609 0.312884 0.622413 O\n0.454122 0.393517 0.391021 O\n0.364855 0.439324 0.797782 O\n0.351521 0.199417 0.817984 O\n0.770909 0.593790 0.555381 O\n0.289611 0.459279 0.240912 O\n0.101612 0.304760 0.447276 O\n0.069284 0.723708 0.989473 O\n0.632313 0.731694 0.693203 O\n0.899570 0.279163 0.030939 O\n0.407190 0.627551 0.353873 O\n0.858306 0.778186 0.683500 O\n0.316850 0.650738 0.699635 O\n0.791396 0.423342 0.171509 O\n0.696380 0.991882 0.327779 O\n0.163714 0.091519 0.714822 O\n0.767620 0.218463 0.837130 O\n0.551019 0.242159 0.544911 O\n0.583606 0.207071 0.321675 O\n0.713296 0.816651 0.491692 O\n0.302296 0.897128 0.704317 O\n0.589646 0.104500 0.724230 O\n0.146411 0.511325 0.061870 O\n0.148531 0.648458 0.260316 O\n0.078529 0.446443 0.633631 O\n",
"nsites": 90,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.0820941387874266,
"density_atomic": 0.06260535938846896,
"volume": 1437.576604928439,
"volume_molar": 9.619209631291078,
"formula_full": "Si30 O60",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -743.3118525,
"energy_per_atom": -8.259020583333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -702.0918525,
"band_gap": 5.0143,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.3e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.503000Z",
"spacegroup": 1
},
{
"id": "mp-735688",
"created_at": "2022-09-04T14:40:08.338824Z",
"structure_string": "H96 W8 N24 O24 F40\n1.0\n7.895768 0.000000 0.000000\n0.000000 17.906041 0.000000\n0.000000 0.000000 18.441959\nH W N O F\n96 8 24 24 40\ndirect\n0.225122 0.769462 0.339970 H\n0.774878 0.269462 0.160030 H\n0.274878 0.230538 0.839970 H\n0.725122 0.730538 0.660030 H\n0.774878 0.230538 0.660030 H\n0.225122 0.730538 0.839970 H\n0.725122 0.769462 0.160030 H\n0.274878 0.269462 0.339970 H\n0.383226 0.677160 0.272647 H\n0.616774 0.177160 0.227353 H\n0.116774 0.322840 0.772647 H\n0.883226 0.822840 0.727353 H\n0.616774 0.322840 0.727353 H\n0.383226 0.822840 0.772647 H\n0.883226 0.677160 0.227353 H\n0.116774 0.177160 0.272647 H\n0.316188 0.804404 0.267718 H\n0.683812 0.304404 0.232282 H\n0.183812 0.195596 0.767718 H\n0.816188 0.695596 0.732282 H\n0.683812 0.195596 0.732282 H\n0.316188 0.695596 0.767718 H\n0.816188 0.804404 0.232282 H\n0.183812 0.304404 0.267718 H\n0.428854 0.789355 0.341688 H\n0.571146 0.289355 0.158312 H\n0.071146 0.210645 0.841688 H\n0.928854 0.710645 0.658312 H\n0.571146 0.210645 0.658312 H\n0.428854 0.710645 0.841688 H\n0.928854 0.789355 0.158312 H\n0.071146 0.289355 0.341688 H\n0.247982 0.763518 0.080594 H\n0.752018 0.263518 0.419406 H\n0.252018 0.236482 0.580594 H\n0.747982 0.736482 0.919406 H\n0.752018 0.236482 0.919406 H\n0.247982 0.736482 0.580594 H\n0.747982 0.763518 0.419406 H\n0.252018 0.263518 0.080594 H\n0.015968 0.943755 0.047220 H\n0.984032 0.443755 0.452780 H\n0.484032 0.056245 0.547220 H\n0.515968 0.556245 0.952780 H\n0.984032 0.056245 0.952780 H\n0.015968 0.556245 0.547220 H\n0.515968 0.943755 0.452780 H\n0.484032 0.443755 0.047220 H\n0.503528 0.872166 0.127281 H\n0.496472 0.372166 0.372719 H\n0.996472 0.127834 0.627281 H\n0.003528 0.627834 0.872719 H\n0.496472 0.127834 0.872719 H\n0.503528 0.627834 0.627281 H\n0.003528 0.872166 0.372719 H\n0.996472 0.372166 0.127281 H\n0.205897 0.017128 0.868226 H\n0.794103 0.517128 0.631774 H\n0.294103 0.982872 0.368226 H\n0.705897 0.482872 0.131774 H\n0.794103 0.982872 0.131774 H\n0.205897 0.482872 0.368226 H\n0.705897 0.017128 0.631774 H\n0.294103 0.517128 0.868226 H\n0.288582 0.544426 0.301744 H\n0.711418 0.044426 0.198256 H\n0.211418 0.455574 0.801744 H\n0.788582 0.955574 0.698256 H\n0.711418 0.455574 0.698256 H\n0.288582 0.955574 0.801744 H\n0.788582 0.544426 0.198256 H\n0.211418 0.044426 0.301744 H\n0.381159 0.631711 0.193207 H\n0.618841 0.131711 0.306793 H\n0.118841 0.368289 0.693207 H\n0.881159 0.868289 0.806793 H\n0.618841 0.368289 0.806793 H\n0.381159 0.868289 0.693207 H\n0.881159 0.631711 0.306793 H\n0.118841 0.131711 0.193207 H\n0.383097 0.535006 0.381577 H\n0.616903 0.035006 0.118423 H\n0.116903 0.464994 0.881577 H\n0.883097 0.964994 0.618423 H\n0.616903 0.464994 0.618423 H\n0.383097 0.964994 0.881577 H\n0.883097 0.535006 0.118423 H\n0.116903 0.035006 0.381577 H\n0.388676 0.462786 0.324753 H\n0.611324 0.962786 0.175247 H\n0.111324 0.537214 0.824753 H\n0.888676 0.037214 0.675247 H\n0.611324 0.537214 0.675247 H\n0.388676 0.037214 0.824753 H\n0.888676 0.462786 0.175247 H\n0.111324 0.962786 0.324753 H\n0.238000 0.608538 0.010907 W\n0.762000 0.108538 0.489093 W\n0.262000 0.391462 0.510907 W\n0.738000 0.891462 0.989093 W\n0.762000 0.391462 0.989093 W\n0.238000 0.891462 0.510907 W\n0.738000 0.608538 0.489093 W\n0.262000 0.108538 0.010907 W\n0.333798 0.768144 0.309912 N\n0.666202 0.268144 0.190088 N\n0.166202 0.231856 0.809912 N\n0.833798 0.731856 0.690088 N\n0.666202 0.231856 0.690088 N\n0.333798 0.731856 0.809912 N\n0.833798 0.768144 0.190088 N\n0.166202 0.268144 0.309912 N\n0.393493 0.623261 0.248104 N\n0.606507 0.123261 0.251896 N\n0.106507 0.376739 0.748104 N\n0.893493 0.876739 0.751896 N\n0.606507 0.376739 0.751896 N\n0.393493 0.876739 0.748104 N\n0.893493 0.623261 0.251896 N\n0.106507 0.123261 0.248104 N\n0.311975 0.505992 0.343778 N\n0.688025 0.005992 0.156222 N\n0.188025 0.494008 0.843778 N\n0.811975 0.994008 0.656222 N\n0.688025 0.494008 0.656222 N\n0.311975 0.994008 0.843778 N\n0.811975 0.505992 0.156222 N\n0.188025 0.005992 0.343778 N\n0.098778 0.638826 0.941093 O\n0.901222 0.138826 0.558907 O\n0.401222 0.361174 0.441093 O\n0.598778 0.861174 0.058907 O\n0.901222 0.361174 0.058907 O\n0.098778 0.861174 0.441093 O\n0.598778 0.638826 0.558907 O\n0.401222 0.138826 0.941093 O\n0.405483 0.578165 0.940079 O\n0.594517 0.078165 0.559921 O\n0.094517 0.421835 0.440079 O\n0.905483 0.921835 0.059921 O\n0.594517 0.421835 0.059921 O\n0.405483 0.921835 0.440079 O\n0.905483 0.578165 0.559921 O\n0.094517 0.078165 0.940079 O\n0.327647 0.686933 0.053520 O\n0.672353 0.186933 0.446480 O\n0.172353 0.313067 0.553520 O\n0.827647 0.813067 0.946480 O\n0.672353 0.313067 0.946480 O\n0.327647 0.813067 0.553520 O\n0.827647 0.686933 0.446480 O\n0.172353 0.186933 0.053520 O\n0.046545 0.588943 0.075602 F\n0.953455 0.088943 0.424398 F\n0.453455 0.411057 0.575602 F\n0.546545 0.911057 0.924398 F\n0.953455 0.411057 0.924398 F\n0.046545 0.911057 0.575602 F\n0.546545 0.588943 0.424398 F\n0.453455 0.088943 0.075602 F\n0.074841 0.606612 0.247034 F\n0.925159 0.106612 0.252966 F\n0.425159 0.393388 0.747034 F\n0.574841 0.893388 0.752966 F\n0.925159 0.393388 0.752966 F\n0.074841 0.893388 0.747034 F\n0.574841 0.606612 0.252966 F\n0.425159 0.106612 0.247034 F\n0.189260 0.805652 0.102289 F\n0.810740 0.305652 0.397711 F\n0.310740 0.194348 0.602289 F\n0.689260 0.694348 0.897711 F\n0.810740 0.194348 0.897711 F\n0.189260 0.694348 0.602289 F\n0.689260 0.805652 0.397711 F\n0.310740 0.305652 0.102289 F\n0.312337 0.514826 0.058804 F\n0.687663 0.014826 0.441196 F\n0.187663 0.485174 0.558804 F\n0.812337 0.985174 0.941196 F\n0.687663 0.485174 0.941196 F\n0.312337 0.985174 0.558804 F\n0.812337 0.514826 0.441196 F\n0.187663 0.014826 0.058804 F\n0.969716 0.887969 0.322760 F\n0.030284 0.387969 0.177240 F\n0.530284 0.112031 0.822760 F\n0.469716 0.612031 0.677240 F\n0.030284 0.112031 0.677240 F\n0.969716 0.612031 0.822760 F\n0.469716 0.887969 0.177240 F\n0.530284 0.387969 0.322760 F\n",
"nsites": 192,
"nelements": 5,
"elements": [
"H",
"W",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-W",
"density": 1.940890506879866,
"density_atomic": 0.07363770129244934,
"volume": 2607.3600428872605,
"volume_molar": 8.17806728659725,
"formula_full": "H96 W8 N24 O24 F40",
"formula_reduced": "H12WN3O3F5",
"formula_anonymous": "AB3C3D5E12",
"energy": -1055.20597259,
"energy_per_atom": -5.495864440572917,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -976.06997259,
"band_gap": 3.0708,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.987000Z",
"spacegroup": 61
},
{
"id": "mp-25082",
"created_at": "2022-09-04T14:40:08.097948Z",
"structure_string": "Mo4 C24 O24\n1.0\n6.566807 0.000000 0.000000\n0.000000 11.557849 0.000000\n0.000000 0.000000 12.171909\nMo C O\n4 24 24\ndirect\n0.435408 0.250000 0.373114 Mo\n0.935408 0.750000 0.126886 Mo\n0.564592 0.750000 0.626886 Mo\n0.064592 0.250000 0.873114 Mo\n0.439503 0.621894 0.726820 C\n0.671595 0.750000 0.221214 C\n0.812052 0.623046 0.025757 C\n0.187948 0.123046 0.974243 C\n0.700222 0.250000 0.467176 C\n0.171595 0.250000 0.278786 C\n0.799778 0.250000 0.967176 C\n0.560497 0.121894 0.273180 C\n0.939503 0.121894 0.773180 C\n0.560497 0.378106 0.273180 C\n0.439503 0.878106 0.726820 C\n0.939503 0.378106 0.773180 C\n0.299778 0.750000 0.532824 C\n0.187948 0.376954 0.974243 C\n0.328405 0.250000 0.778786 C\n0.828405 0.750000 0.721214 C\n0.687948 0.876954 0.525757 C\n0.312052 0.376954 0.474243 C\n0.200222 0.750000 0.032824 C\n0.060497 0.878106 0.226820 C\n0.812052 0.876954 0.025757 C\n0.312052 0.123046 0.474243 C\n0.687948 0.623046 0.525757 C\n0.060497 0.621894 0.226820 C\n0.369090 0.949798 0.781319 O\n0.755557 0.947445 0.468689 O\n0.024328 0.250000 0.226111 O\n0.848829 0.250000 0.518579 O\n0.975672 0.750000 0.773889 O\n0.744443 0.552555 0.968689 O\n0.755557 0.552555 0.468689 O\n0.130910 0.949798 0.281319 O\n0.651171 0.250000 0.018579 O\n0.244443 0.052555 0.531311 O\n0.255557 0.447445 0.031311 O\n0.630910 0.050202 0.218681 O\n0.744443 0.947445 0.968689 O\n0.869090 0.449798 0.718681 O\n0.130910 0.550202 0.281319 O\n0.524328 0.750000 0.273889 O\n0.244443 0.447445 0.531311 O\n0.869090 0.050202 0.718681 O\n0.151171 0.750000 0.481421 O\n0.255557 0.052555 0.031311 O\n0.630910 0.449798 0.218681 O\n0.369090 0.550202 0.781319 O\n0.348829 0.750000 0.981421 O\n0.475672 0.250000 0.726111 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Mo",
"C",
"O"
],
"chemical_system": "C-Mo-O",
"density": 1.898121625586317,
"density_atomic": 0.05628768380329574,
"volume": 923.8255420443381,
"volume_molar": 10.698860484373661,
"formula_full": "Mo4 C24 O24",
"formula_reduced": "Mo(CO)6",
"formula_anonymous": "AB6C6",
"energy": -428.7196951899999,
"energy_per_atom": -8.244609522884614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.42369519,
"band_gap": 2.8566000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.681000Z",
"spacegroup": 62
},
{
"id": "mp-727952",
"created_at": "2022-09-04T14:40:06.347502Z",
"structure_string": "I12 O32\n1.0\n7.885156 0.000000 0.000000\n0.000000 7.690540 0.000000\n0.000000 7.616870 11.524038\nI O\n12 32\ndirect\n0.769477 0.332785 0.907095 I\n0.730523 0.332785 0.407095 I\n0.230523 0.667215 0.092905 I\n0.269477 0.667215 0.592905 I\n0.262103 0.443361 0.896102 I\n0.237897 0.443361 0.396102 I\n0.737897 0.556639 0.103898 I\n0.762103 0.556639 0.603898 I\n0.954665 0.943038 0.811830 I\n0.545335 0.943038 0.311830 I\n0.045335 0.056962 0.188170 I\n0.454665 0.056962 0.688170 I\n0.706785 0.516125 0.947506 O\n0.793215 0.516125 0.447506 O\n0.293215 0.483875 0.052494 O\n0.206785 0.483875 0.552494 O\n0.564108 0.223809 0.917284 O\n0.935892 0.223809 0.417284 O\n0.435892 0.776191 0.082716 O\n0.064108 0.776191 0.582716 O\n0.176835 0.182792 0.991077 O\n0.323165 0.182792 0.491077 O\n0.823165 0.817208 0.008923 O\n0.676835 0.817208 0.508923 O\n0.055898 0.576665 0.863952 O\n0.444102 0.576665 0.363952 O\n0.944102 0.423335 0.136048 O\n0.555898 0.423335 0.636048 O\n0.252751 0.424479 0.758968 O\n0.247249 0.424479 0.258968 O\n0.747249 0.575521 0.241032 O\n0.752751 0.575521 0.741032 O\n0.549637 0.928169 0.832978 O\n0.950363 0.928169 0.332978 O\n0.450363 0.071831 0.167022 O\n0.049637 0.071831 0.667022 O\n0.155202 0.913279 0.889592 O\n0.344798 0.913279 0.389592 O\n0.844798 0.086721 0.110408 O\n0.655202 0.086721 0.610408 O\n0.887548 0.200970 0.785210 O\n0.612452 0.200970 0.285210 O\n0.112452 0.799030 0.214790 O\n0.387548 0.799030 0.714790 O\n",
"nsites": 44,
"nelements": 2,
"elements": [
"I",
"O"
],
"chemical_system": "I-O",
"density": 4.835110125838481,
"density_atomic": 0.06296234136033085,
"volume": 698.8304286238315,
"volume_molar": 9.564670928508743,
"formula_full": "I12 O32",
"formula_reduced": "I3O8",
"formula_anonymous": "A3B8",
"energy": -204.01656927,
"energy_per_atom": -4.636740210681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.03256927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9970112,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.885000Z",
"spacegroup": 14
}
]
}