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_magnetic&page=108",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=106",
"results": [
{
"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-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-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-768560",
"created_at": "2022-09-04T14:40:10.396345Z",
"structure_string": "Li6 Mn2 V2 P6 O24\n1.0\n8.383485 0.000000 0.000000\n-4.174405 7.310871 0.000000\n-4.174368 -2.401846 7.926147\nLi Mn V P O\n6 2 2 6 24\ndirect\n0.604118 0.670454 0.862228 Li\n0.960099 0.265027 0.906991 Li\n0.794859 0.264550 0.590291 Li\n0.809810 0.070263 0.148711 Li\n0.055998 0.738625 0.116563 Li\n0.392362 0.327426 0.132676 Li\n0.285471 0.140415 0.438384 Mn\n0.710482 0.848344 0.563062 Mn\n0.311646 0.662989 0.960914 V\n0.680307 0.342289 0.033456 V\n0.802172 0.538405 0.752079 P\n0.213638 0.264712 0.757427 P\n0.500579 0.953762 0.758154 P\n0.494870 0.044089 0.238828 P\n0.789243 0.739491 0.243921 P\n0.195644 0.463806 0.245515 P\n0.732519 0.518108 0.890417 O\n0.874650 0.739497 0.741423 O\n0.992776 0.506139 0.821662 O\n0.320184 0.485482 0.828603 O\n0.369104 0.221880 0.904412 O\n0.679527 0.156251 0.900967 O\n0.627536 0.374060 0.590082 O\n0.992147 0.159043 0.743222 O\n0.201577 0.222062 0.594467 O\n0.354268 0.825322 0.829526 O\n0.627728 0.870964 0.759244 O\n0.374442 0.976239 0.593995 O\n0.634404 0.038351 0.412022 O\n0.375907 0.133876 0.242048 O\n0.644977 0.161418 0.168452 O\n0.796087 0.776743 0.404521 O\n0.003918 0.857003 0.250867 O\n0.380037 0.613627 0.409215 O\n0.319995 0.835420 0.111988 O\n0.634653 0.785135 0.098700 O\n0.690761 0.519021 0.175977 O\n0.998811 0.485880 0.165938 O\n0.109427 0.254780 0.247478 O\n0.261188 0.479568 0.102950 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8139486744736697,
"density_atomic": 0.08233872850950005,
"volume": 485.7981259133105,
"volume_molar": 7.313861737985398,
"formula_full": "Li6 Mn2 V2 P6 O24",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -304.07616414,
"energy_per_atom": -7.6019041035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.85216414,
"band_gap": 0.7475999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9996516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.935000Z",
"spacegroup": 1
},
{
"id": "mp-1206222",
"created_at": "2022-09-04T14:40:10.398665Z",
"structure_string": "Ce1 Zn2 P1 O2\n1.0\n3.033262 0.000000 0.000000\n0.000000 3.033262 0.000000\n0.000000 0.000000 12.537375\nCe Zn P O\n1 2 1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.500000 0.500000 0.191920 Zn\n0.500000 0.500000 0.808080 Zn\n0.500000 0.500000 0.000000 P\n0.500000 0.500000 0.657841 O\n0.500000 0.500000 0.342159 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Ce",
"Zn",
"P",
"O"
],
"chemical_system": "Ce-O-P-Zn",
"density": 4.806706299663171,
"density_atomic": 0.052014542808332766,
"volume": 115.35235486177908,
"volume_molar": 11.577801966251732,
"formula_full": "Ce1 Zn2 P1 O2",
"formula_reduced": "CeZn2PO2",
"formula_anonymous": "ABC2D2",
"energy": -28.753228,
"energy_per_atom": -4.792204666666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.379228,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4860969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.376000Z",
"spacegroup": 123
},
{
"id": "mp-1226697",
"created_at": "2022-09-04T14:40:10.407309Z",
"structure_string": "Ce1 Y1 Fe17\n1.0\n4.833354 -4.239947 0.000000\n4.833354 4.239947 0.000000\n1.113960 0.000000 6.332263\nCe Y Fe\n1 1 17\ndirect\n0.657117 0.657117 0.657117 Ce\n0.340547 0.340547 0.340547 Y\n0.343773 0.843360 0.343773 Fe\n0.343773 0.343773 0.843360 Fe\n0.843360 0.343773 0.343773 Fe\n0.656081 0.155565 0.656081 Fe\n0.656081 0.656081 0.155565 Fe\n0.155565 0.656081 0.656081 Fe\n0.707464 0.293273 0.000063 Fe\n0.000063 0.707464 0.293273 Fe\n0.293273 0.000063 0.707464 Fe\n0.000063 0.293273 0.707464 Fe\n0.707464 0.000063 0.293273 Fe\n0.293273 0.707464 0.000063 Fe\n0.001388 0.001388 0.499748 Fe\n0.499748 0.001388 0.001388 Fe\n0.001388 0.499748 0.001388 Fe\n0.902847 0.902847 0.902847 Fe\n0.096732 0.096732 0.096732 Fe\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ce",
"Y",
"Fe"
],
"chemical_system": "Ce-Fe-Y",
"density": 7.539438667005957,
"density_atomic": 0.07320750884787587,
"volume": 259.5362183335827,
"volume_molar": 8.22612441643646,
"formula_full": "Ce1 Y1 Fe17",
"formula_reduced": "CeYFe17",
"formula_anonymous": "ABC17",
"energy": -156.28552015,
"energy_per_atom": -8.225553692105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.28552015,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.7656219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.496000Z",
"spacegroup": 160
},
{
"id": "mp-1200095",
"created_at": "2022-09-04T14:40:10.436491Z",
"structure_string": "Sr4 Np4 P8 O32\n1.0\n4.520567 -5.314710 0.000000\n4.520567 5.314710 0.000000\n0.000000 0.000000 13.390688\nSr Np P O\n4 4 8 32\ndirect\n0.268946 0.768946 0.750000 Sr\n0.231054 0.731054 0.250000 Sr\n0.731054 0.231054 0.250000 Sr\n0.768946 0.268946 0.750000 Sr\n0.228189 0.228189 0.591202 Np\n0.771811 0.771811 0.408798 Np\n0.271811 0.271811 0.091202 Np\n0.728189 0.728189 0.908798 Np\n0.320177 0.320177 0.817197 P\n0.679823 0.679823 0.182803 P\n0.179823 0.179823 0.317197 P\n0.820177 0.820177 0.682803 P\n0.227166 0.772834 0.000000 P\n0.727166 0.272834 0.500000 P\n0.772834 0.227166 0.000000 P\n0.272834 0.727166 0.500000 P\n0.378891 0.146999 0.757590 O\n0.853001 0.621109 0.242410 O\n0.353001 0.121109 0.257590 O\n0.878891 0.646999 0.742410 O\n0.621109 0.853001 0.242410 O\n0.146999 0.378891 0.757590 O\n0.646999 0.878891 0.742410 O\n0.121109 0.353001 0.257590 O\n0.266056 0.266056 0.926536 O\n0.733944 0.733944 0.073464 O\n0.233944 0.233944 0.426536 O\n0.766056 0.766056 0.573464 O\n0.491752 0.491752 0.812340 O\n0.508248 0.508248 0.187660 O\n0.008248 0.008248 0.312340 O\n0.991752 0.991752 0.687660 O\n0.226201 0.939788 0.076904 O\n0.060212 0.773799 0.923096 O\n0.560212 0.273799 0.576904 O\n0.726201 0.439788 0.423096 O\n0.773799 0.060212 0.923096 O\n0.939788 0.226201 0.076904 O\n0.439788 0.726201 0.423096 O\n0.273799 0.560212 0.576904 O\n0.414072 0.793925 0.935669 O\n0.206075 0.585928 0.064331 O\n0.706075 0.085928 0.435669 O\n0.914072 0.293925 0.564331 O\n0.585928 0.206075 0.064331 O\n0.793925 0.414072 0.935669 O\n0.293925 0.914072 0.564331 O\n0.085928 0.706075 0.435669 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sr",
"Np",
"P",
"O"
],
"chemical_system": "Np-O-P-Sr",
"density": 5.311803996770996,
"density_atomic": 0.07459949167046165,
"volume": 643.436019806098,
"volume_molar": 8.07262975276348,
"formula_full": "Sr4 Np4 P8 O32",
"formula_reduced": "SrNp(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -413.76198815,
"energy_per_atom": -8.620041419791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.77798815,
"band_gap": 0.0314999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9984562,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.284000Z",
"spacegroup": 64
},
{
"id": "mp-774884",
"created_at": "2022-09-04T14:40:10.472449Z",
"structure_string": "Li4 Cr2 Co3 Sn3 O16\n1.0\n5.948189 -0.015761 0.030817\n-2.987678 5.211406 0.014666\n0.049927 0.055904 9.544553\nLi Cr Co Sn O\n4 2 3 3 16\ndirect\n0.355360 0.680016 0.886040 Li\n0.948658 0.974132 0.991653 Li\n0.968243 0.987302 0.503196 Li\n0.675611 0.337754 0.399046 Li\n0.335759 0.663735 0.490347 Cr\n0.677870 0.337478 0.981383 Cr\n0.661382 0.830394 0.216802 Co\n0.831728 0.663714 0.711152 Co\n0.832606 0.173412 0.714556 Co\n0.171466 0.833173 0.212712 Sn\n0.171430 0.338179 0.213044 Sn\n0.338765 0.170259 0.712800 Sn\n0.144604 0.823287 0.599493 O\n0.039378 0.519879 0.350716 O\n0.356821 0.678061 0.099049 O\n0.979873 0.989904 0.317170 O\n0.978165 0.987818 0.807128 O\n0.153334 0.321349 0.596077 O\n0.494829 0.964223 0.343657 O\n0.495786 0.531076 0.343002 O\n0.325909 0.163373 0.087196 O\n0.668267 0.826152 0.614690 O\n0.543666 0.498735 0.839804 O\n0.536589 0.044431 0.841084 O\n0.691174 0.347149 0.607384 O\n0.828504 0.670713 0.101006 O\n0.965383 0.486537 0.826825 O\n0.828842 0.158065 0.100823 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Cr-Li-O-Sn",
"density": 5.175442790157253,
"density_atomic": 0.09478716555222896,
"volume": 295.3986421776863,
"volume_molar": 6.353329298238929,
"formula_full": "Li4 Cr2 Co3 Sn3 O16",
"formula_reduced": "Li4Cr2Co3Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -193.48528361,
"energy_per_atom": -6.910188700357144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.58128361,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0004327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.702000Z",
"spacegroup": 8
},
{
"id": "mp-1173271",
"created_at": "2022-09-04T14:40:10.538693Z",
"structure_string": "Sr2 La6 Fe1 Cu7 O20\n1.0\n3.980413 0.000000 0.000000\n0.000000 10.735973 -0.001788\n0.000000 -0.001482 10.766522\nSr La Fe Cu O\n2 6 1 7 20\ndirect\n0.500000 0.977189 0.747576 Sr\n0.500000 0.524633 0.259249 Sr\n0.500000 0.021037 0.250778 La\n0.500000 0.244246 0.972267 La\n0.500000 0.747615 0.024131 La\n0.500000 0.266478 0.469379 La\n0.500000 0.743269 0.524361 La\n0.500000 0.477041 0.742081 La\n0.000000 0.999709 0.997617 Fe\n0.000000 0.996053 0.496643 Cu\n0.000000 0.502240 0.996712 Cu\n0.000000 0.776640 0.276885 Cu\n0.000000 0.724703 0.778125 Cu\n0.000000 0.225492 0.724854 Cu\n0.000000 0.273556 0.223816 Cu\n0.000000 0.500873 0.500977 Cu\n0.000000 0.394952 0.348822 O\n0.000000 0.631391 0.116274 O\n0.000000 0.096477 0.844348 O\n0.000000 0.337817 0.592385 O\n0.000000 0.867653 0.616460 O\n0.000000 0.836433 0.914768 O\n0.500000 0.000026 0.010657 O\n0.500000 0.268471 0.223490 O\n0.500000 0.780396 0.277760 O\n0.500000 0.501086 0.506013 O\n0.500000 0.996678 0.492846 O\n0.500000 0.231353 0.724514 O\n0.500000 0.500923 0.992764 O\n0.500000 0.719171 0.779534 O\n0.000000 0.122973 0.375153 O\n0.000000 0.167883 0.083968 O\n0.000000 0.376545 0.874667 O\n0.000000 0.591722 0.664542 O\n0.000000 0.662767 0.409699 O\n0.000000 0.914512 0.165886 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Sr",
"La",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-La-O-Sr",
"density": 6.602306286614899,
"density_atomic": 0.07824516883175424,
"volume": 460.0923039403056,
"volume_molar": 7.696501713670064,
"formula_full": "Sr2 La6 Fe1 Cu7 O20",
"formula_reduced": "Sr2La6FeCu7O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -258.08695261,
"energy_per_atom": -7.169082016944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.09095261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4766231,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.477000Z",
"spacegroup": 6
},
{
"id": "mp-779084",
"created_at": "2022-09-04T14:40:10.420350Z",
"structure_string": "Li4 Cr4 P12 O36\n1.0\n5.532192 0.000000 0.000000\n0.000000 10.725322 0.000000\n0.000000 0.000000 11.669296\nLi Cr P O\n4 4 12 36\ndirect\n0.083669 0.116744 0.076863 Li\n0.583669 0.383256 0.923137 Li\n0.916331 0.616744 0.423137 Li\n0.416331 0.883256 0.576863 Li\n0.589217 0.031041 0.859153 Cr\n0.089217 0.468959 0.140847 Cr\n0.410783 0.531041 0.640847 Cr\n0.910783 0.968959 0.359153 Cr\n0.877854 0.075275 0.622917 P\n0.373546 0.150190 0.365690 P\n0.064721 0.198322 0.820663 P\n0.564721 0.301678 0.179337 P\n0.873546 0.349810 0.634310 P\n0.377854 0.424725 0.377083 P\n0.122146 0.575275 0.877083 P\n0.626454 0.650190 0.134310 P\n0.935279 0.698322 0.679337 P\n0.435279 0.801678 0.320663 P\n0.126454 0.849810 0.865690 P\n0.622146 0.924725 0.122917 P\n0.513548 0.009029 0.034449 O\n0.644607 0.034873 0.679829 O\n0.500199 0.059468 0.441115 O\n0.083272 0.091917 0.721397 O\n0.125981 0.120317 0.318084 O\n0.825876 0.184473 0.883488 O\n0.294033 0.198803 0.888106 O\n0.551813 0.178043 0.257318 O\n0.860461 0.214471 0.571951 O\n0.360461 0.285529 0.428049 O\n0.051813 0.321957 0.742682 O\n0.794033 0.301197 0.111894 O\n0.325876 0.315527 0.116512 O\n0.625981 0.379683 0.681916 O\n0.583272 0.408083 0.278603 O\n0.000199 0.440532 0.558885 O\n0.144607 0.465127 0.320171 O\n0.013548 0.490971 0.965551 O\n0.486452 0.509029 0.465551 O\n0.355393 0.534873 0.820171 O\n0.499801 0.559468 0.058885 O\n0.916728 0.591917 0.778603 O\n0.874019 0.620317 0.181916 O\n0.174124 0.684473 0.616512 O\n0.705967 0.698803 0.611894 O\n0.448187 0.678043 0.242682 O\n0.139539 0.714471 0.928049 O\n0.639539 0.785529 0.071951 O\n0.948187 0.821957 0.757318 O\n0.205967 0.801197 0.388106 O\n0.674124 0.815527 0.383488 O\n0.374019 0.879683 0.818084 O\n0.416728 0.908083 0.221397 O\n0.999801 0.940532 0.941115 O\n0.855393 0.965127 0.179829 O\n0.986452 0.990971 0.534449 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.838133406403574,
"density_atomic": 0.0808790026033334,
"volume": 692.3923168866078,
"volume_molar": 7.445864273988709,
"formula_full": "Li4 Cr4 P12 O36",
"formula_reduced": "LiCr(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -431.83449443,
"energy_per_atom": -7.711330257678571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.10649443,
"band_gap": 3.1423000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9979314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.189000Z",
"spacegroup": 19
},
{
"id": "mp-705159",
"created_at": "2022-09-04T14:40:10.486919Z",
"structure_string": "K16 Co16 Mo24 O96\n1.0\n8.387938 0.000000 0.000000\n0.000000 14.232453 0.000000\n0.000000 5.443970 19.361644\nK Co Mo O\n16 16 24 96\ndirect\n0.319827 0.987090 0.782517 K\n0.977200 0.289456 0.584438 K\n0.014224 0.898775 0.588155 K\n0.477200 0.710544 0.915562 K\n0.522800 0.289456 0.084438 K\n0.022800 0.710544 0.415562 K\n0.016977 0.498601 0.735553 K\n0.514224 0.101225 0.911845 K\n0.819827 0.012910 0.717483 K\n0.483023 0.498601 0.235553 K\n0.485776 0.898775 0.088155 K\n0.985776 0.101225 0.411845 K\n0.516977 0.501399 0.764447 K\n0.180173 0.987090 0.282517 K\n0.983023 0.501399 0.264447 K\n0.680173 0.012910 0.217483 K\n0.046230 0.710134 0.946721 Co\n0.375638 0.221377 0.429899 Co\n0.953770 0.289866 0.053279 Co\n0.546230 0.289866 0.553279 Co\n0.829024 0.585918 0.876028 Co\n0.067691 0.883184 0.158215 Co\n0.170976 0.414082 0.123972 Co\n0.124362 0.221377 0.929899 Co\n0.329024 0.414082 0.623972 Co\n0.567691 0.116816 0.341785 Co\n0.453770 0.710134 0.446721 Co\n0.875638 0.778623 0.070101 Co\n0.670976 0.585918 0.376028 Co\n0.624362 0.778623 0.570101 Co\n0.932309 0.116816 0.841785 Co\n0.432309 0.883184 0.658215 Co\n0.360518 0.960441 0.450137 Mo\n0.235828 0.257511 0.755885 Mo\n0.626435 0.251121 0.732173 Mo\n0.860518 0.039559 0.049863 Mo\n0.202432 0.120364 0.087662 Mo\n0.764279 0.326900 0.897493 Mo\n0.139482 0.960441 0.950137 Mo\n0.235721 0.673100 0.102507 Mo\n0.126435 0.748879 0.767827 Mo\n0.639482 0.039559 0.549863 Mo\n0.812403 0.534211 0.047060 Mo\n0.764172 0.742489 0.244115 Mo\n0.702432 0.879636 0.412338 Mo\n0.873565 0.251121 0.232173 Mo\n0.297568 0.120364 0.587662 Mo\n0.264279 0.673100 0.602507 Mo\n0.264172 0.257511 0.255885 Mo\n0.373565 0.748879 0.267827 Mo\n0.187597 0.465789 0.952940 Mo\n0.312403 0.465789 0.452940 Mo\n0.735721 0.326900 0.397493 Mo\n0.687597 0.534211 0.547060 Mo\n0.735828 0.742489 0.744115 Mo\n0.797568 0.879636 0.912338 Mo\n0.570631 0.299088 0.875690 O\n0.831660 0.766560 0.888466 O\n0.229711 0.856845 0.711937 O\n0.702550 0.833779 0.997150 O\n0.325644 0.488646 0.886491 O\n0.352962 0.091443 0.401562 O\n0.408318 0.347911 0.459469 O\n0.770289 0.143155 0.288063 O\n0.671610 0.080565 0.066018 O\n0.792496 0.704131 0.167701 O\n0.331660 0.233440 0.611534 O\n0.438242 0.342064 0.711643 O\n0.827388 0.242763 0.145995 O\n0.912522 0.836734 0.240827 O\n0.061758 0.342064 0.211643 O\n0.147038 0.091443 0.901562 O\n0.474623 0.033515 0.635444 O\n0.816597 0.451179 0.853598 O\n0.672612 0.242763 0.645995 O\n0.420251 0.172447 0.775136 O\n0.929369 0.299088 0.375690 O\n0.852962 0.908557 0.098438 O\n0.741837 0.314894 0.489679 O\n0.361071 0.063464 0.140776 O\n0.861071 0.936536 0.359224 O\n0.144968 0.354185 0.684686 O\n0.587478 0.836734 0.740827 O\n0.516422 0.160175 0.523451 O\n0.159570 0.978642 0.036735 O\n0.328390 0.919435 0.933982 O\n0.183403 0.548821 0.146402 O\n0.483578 0.839825 0.476549 O\n0.855032 0.645815 0.315314 O\n0.172612 0.757237 0.854005 O\n0.138929 0.063464 0.640776 O\n0.327388 0.757237 0.354005 O\n0.070631 0.700912 0.624310 O\n0.340430 0.978642 0.536735 O\n0.171610 0.919435 0.433982 O\n0.079749 0.172447 0.275136 O\n0.355032 0.354185 0.184686 O\n0.683403 0.451179 0.353598 O\n0.241837 0.685106 0.010321 O\n0.097153 0.766014 0.118283 O\n0.207504 0.295869 0.832299 O\n0.402847 0.766014 0.618283 O\n0.828390 0.080565 0.566018 O\n0.974623 0.966485 0.864556 O\n0.538668 0.432311 0.566016 O\n0.920251 0.827553 0.724864 O\n0.597153 0.233986 0.381717 O\n0.561758 0.657936 0.288357 O\n0.644968 0.645815 0.815314 O\n0.961332 0.432311 0.066016 O\n0.659570 0.021358 0.463265 O\n0.025377 0.033515 0.135444 O\n0.794746 0.545241 0.467859 O\n0.087478 0.163266 0.759173 O\n0.938242 0.657936 0.788357 O\n0.638929 0.936536 0.859224 O\n0.705254 0.545241 0.967859 O\n0.758163 0.314894 0.989679 O\n0.205254 0.454759 0.532141 O\n0.525377 0.966485 0.364556 O\n0.016422 0.839825 0.976549 O\n0.579749 0.827553 0.224864 O\n0.247827 0.656236 0.752193 O\n0.825644 0.511354 0.613509 O\n0.316597 0.548821 0.646402 O\n0.902847 0.233986 0.881717 O\n0.591682 0.652089 0.540531 O\n0.840430 0.021358 0.963265 O\n0.038668 0.567689 0.933984 O\n0.429369 0.700912 0.124310 O\n0.461332 0.567689 0.433984 O\n0.297450 0.166221 0.002850 O\n0.747827 0.343764 0.747807 O\n0.412522 0.163266 0.259173 O\n0.908318 0.652089 0.040531 O\n0.270289 0.856845 0.211937 O\n0.752173 0.343764 0.247807 O\n0.174356 0.488646 0.386491 O\n0.797450 0.833779 0.497150 O\n0.168340 0.233440 0.111534 O\n0.202550 0.166221 0.502850 O\n0.292496 0.295869 0.332299 O\n0.258163 0.685106 0.510321 O\n0.647038 0.908557 0.598438 O\n0.674356 0.511354 0.113509 O\n0.707504 0.704131 0.667701 O\n0.091682 0.347911 0.959469 O\n0.294746 0.454759 0.032141 O\n0.668340 0.766560 0.388466 O\n0.729711 0.143155 0.788063 O\n0.252173 0.656236 0.252193 O\n0.983578 0.160175 0.023451 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"K",
"Co",
"Mo",
"O"
],
"chemical_system": "Co-K-Mo-O",
"density": 3.884443188671591,
"density_atomic": 0.0657606939324256,
"volume": 2311.4111319474855,
"volume_molar": 9.157659993959667,
"formula_full": "K16 Co16 Mo24 O96",
"formula_reduced": "K2Co2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -1155.47781577,
"energy_per_atom": -7.601827735328947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -986.46981577,
"band_gap": 2.1587,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 47.999428,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.649000Z",
"spacegroup": 14
}
]
}