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_uncorrected&page=10188",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10186",
"results": [
{
"id": "mp-1199826",
"created_at": "2022-09-04T14:43:19.531898Z",
"structure_string": "Rh4 C12 N24 Cl12\n1.0\n11.982102 0.000000 0.000000\n0.000000 10.025718 0.000000\n0.000000 2.733082 17.243998\nRh C N Cl\n4 12 24 12\ndirect\n0.749608 0.782153 0.944235 Rh\n0.249608 0.217847 0.555765 Rh\n0.250392 0.217847 0.055765 Rh\n0.750392 0.782153 0.444235 Rh\n0.021788 0.845221 0.862955 C\n0.521788 0.154779 0.637045 C\n0.978212 0.154779 0.137045 C\n0.478212 0.845221 0.362955 C\n0.120234 0.879653 0.832808 C\n0.620234 0.120347 0.667192 C\n0.879766 0.120347 0.167192 C\n0.379766 0.879653 0.332808 C\n0.229387 0.886426 0.823390 C\n0.729387 0.113574 0.676610 C\n0.770613 0.113574 0.176610 C\n0.270613 0.886426 0.323390 C\n0.933212 0.813585 0.890986 N\n0.433212 0.186415 0.609014 N\n0.066788 0.186415 0.109014 N\n0.566788 0.813585 0.390986 N\n0.328514 0.892057 0.815511 N\n0.828514 0.107943 0.684489 N\n0.671486 0.107943 0.184489 N\n0.171486 0.892057 0.315511 N\n0.843002 0.716048 0.110019 N\n0.343002 0.283952 0.389981 N\n0.156998 0.283952 0.889981 N\n0.656998 0.716048 0.610019 N\n0.083988 0.547975 0.343804 N\n0.583988 0.452025 0.156196 N\n0.916012 0.452025 0.656196 N\n0.416012 0.547975 0.843804 N\n0.633499 0.767386 0.995091 N\n0.133499 0.232614 0.504909 N\n0.366501 0.232614 0.004909 N\n0.866501 0.767386 0.495091 N\n0.783936 0.696231 0.159693 N\n0.283936 0.303769 0.340307 N\n0.216064 0.303769 0.840307 N\n0.716064 0.696231 0.659693 N\n0.798920 0.561259 0.939967 Cl\n0.298920 0.438741 0.560033 Cl\n0.201080 0.438741 0.060033 Cl\n0.701080 0.561259 0.439967 Cl\n0.699936 0.827657 0.816118 Cl\n0.199936 0.172343 0.683882 Cl\n0.300064 0.172343 0.183882 Cl\n0.800064 0.827657 0.316118 Cl\n0.800431 0.000161 0.961722 Cl\n0.300431 0.999839 0.538278 Cl\n0.199569 0.999839 0.038278 Cl\n0.699569 0.000161 0.461722 Cl\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Rh",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-Rh",
"density": 1.055997498202784,
"density_atomic": 0.0251024946260408,
"volume": 2071.507265499274,
"volume_molar": 23.990208342691,
"formula_full": "Rh4 C12 N24 Cl12",
"formula_reduced": "RhC3(N2Cl)3",
"formula_anonymous": "AB3C3D6",
"energy": -329.07586394,
"energy_per_atom": -6.328381998846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.04386394,
"band_gap": 0.5019,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.078000Z",
"spacegroup": 14
},
{
"id": "mp-647590",
"created_at": "2022-09-04T14:42:49.426975Z",
"structure_string": "As20 Pb12 S40\n1.0\n7.705320 0.000000 0.000000\n0.000000 9.096060 0.000000\n0.000000 1.184479 27.140014\nAs Pb S\n20 12 40\ndirect\n0.650743 0.264726 0.592219 As\n0.500327 0.006598 0.320725 As\n0.190898 0.500087 0.811823 As\n0.713221 0.082118 0.183185 As\n0.842622 0.947034 0.905753 As\n0.005509 0.241544 0.177276 As\n0.000327 0.993402 0.679275 As\n0.505509 0.758456 0.822724 As\n0.842969 0.475860 0.905051 As\n0.150743 0.735274 0.407781 As\n0.662067 0.815052 0.598060 As\n0.299138 0.297194 0.690426 As\n0.213221 0.917882 0.816815 As\n0.782324 0.182744 0.317644 As\n0.162067 0.184948 0.401940 As\n0.342622 0.052966 0.094247 As\n0.342969 0.524140 0.094949 As\n0.799138 0.702806 0.309574 As\n0.282324 0.817256 0.682356 As\n0.690898 0.499913 0.188177 As\n0.551566 0.247323 0.826642 Pb\n0.942158 0.494695 0.670591 Pb\n0.753009 0.995317 0.462674 Pb\n0.051566 0.752677 0.173358 Pb\n0.279638 0.525827 0.540034 Pb\n0.442158 0.505305 0.329409 Pb\n0.737709 0.256628 0.037789 Pb\n0.230900 0.233559 0.962395 Pb\n0.237709 0.743372 0.962211 Pb\n0.779638 0.474173 0.459966 Pb\n0.253009 0.004683 0.537326 Pb\n0.730900 0.766441 0.037605 Pb\n0.617899 0.275286 0.378437 S\n0.672401 0.764413 0.937569 S\n0.534121 0.223708 0.132557 S\n0.958325 0.564575 0.361439 S\n0.421522 0.839988 0.261515 S\n0.321615 0.994932 0.435174 S\n0.034196 0.335282 0.855202 S\n0.034121 0.776292 0.867443 S\n0.921522 0.160012 0.738485 S\n0.534196 0.664718 0.144798 S\n0.493680 0.261770 0.521359 S\n0.868133 0.975144 0.123930 S\n0.006674 0.229765 0.472928 S\n0.765821 0.040130 0.787120 S\n0.821615 0.005068 0.564826 S\n0.265821 0.959870 0.212880 S\n0.119983 0.185865 0.634434 S\n0.178930 0.725867 0.074878 S\n0.458325 0.435425 0.638561 S\n0.501659 0.514965 0.024014 S\n0.172401 0.235587 0.062431 S\n0.088757 0.412437 0.235049 S\n0.368133 0.024856 0.876070 S\n0.963529 0.030000 0.363011 S\n0.997219 0.985500 0.977000 S\n0.749037 0.705567 0.717634 S\n0.506674 0.770235 0.527072 S\n0.249037 0.294433 0.282366 S\n0.463529 0.970000 0.636989 S\n0.329572 0.545465 0.429912 S\n0.588757 0.587563 0.764951 S\n0.497219 0.014500 0.023000 S\n0.117899 0.724714 0.621563 S\n0.993680 0.738230 0.478641 S\n0.001659 0.485035 0.975986 S\n0.619983 0.814135 0.365566 S\n0.892129 0.433267 0.130238 S\n0.678930 0.274133 0.925122 S\n0.392129 0.566733 0.869762 S\n0.829572 0.454535 0.570088 S\n",
"nsites": 72,
"nelements": 3,
"elements": [
"As",
"Pb",
"S"
],
"chemical_system": "As-Pb-S",
"density": 4.598264742558736,
"density_atomic": 0.03785109371990463,
"volume": 1902.1907407166307,
"volume_molar": 15.910083879116963,
"formula_full": "As20 Pb12 S40",
"formula_reduced": "As5Pb3S10",
"formula_anonymous": "A3B5C10",
"energy": -333.1711946,
"energy_per_atom": -4.627377702777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.0511946,
"band_gap": 0.0551999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8288861,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.616000Z",
"spacegroup": 4
},
{
"id": "mp-768820",
"created_at": "2022-09-04T14:43:20.562061Z",
"structure_string": "Li12 Bi4 B8 O24\n1.0\n6.543287 0.000000 0.000000\n0.000000 8.985391 0.000000\n0.000000 4.717992 9.149266\nLi Bi B O\n12 4 8 24\ndirect\n0.243720 0.391520 0.979230 Li\n0.935992 0.293735 0.168066 Li\n0.743720 0.608480 0.520770 Li\n0.716905 0.158906 0.045252 Li\n0.564008 0.293735 0.668066 Li\n0.216905 0.841094 0.454748 Li\n0.783095 0.158906 0.545252 Li\n0.435992 0.706265 0.331934 Li\n0.283095 0.841094 0.954748 Li\n0.256280 0.391520 0.479230 Li\n0.064008 0.706265 0.831934 Li\n0.756280 0.608480 0.020770 Li\n0.470984 0.189344 0.300461 Bi\n0.029016 0.189344 0.800461 Bi\n0.970984 0.810656 0.199539 Bi\n0.529016 0.810656 0.699539 Bi\n0.335564 0.539125 0.675285 B\n0.835564 0.460875 0.824715 B\n0.830642 0.951221 0.390032 B\n0.330642 0.048779 0.109968 B\n0.669358 0.951221 0.890032 B\n0.169358 0.048779 0.609968 B\n0.164436 0.539125 0.175285 B\n0.664436 0.460875 0.324715 B\n0.794502 0.615260 0.818784 O\n0.288317 0.580393 0.787333 O\n0.435120 0.662152 0.551758 O\n0.935120 0.337848 0.948242 O\n0.788317 0.419607 0.712667 O\n0.723706 0.994724 0.483929 O\n0.430305 0.200964 0.060177 O\n0.294502 0.384740 0.681216 O\n0.826905 0.062642 0.241490 O\n0.326905 0.937358 0.258510 O\n0.930305 0.799036 0.439823 O\n0.223706 0.005276 0.016071 O\n0.776294 0.994724 0.983929 O\n0.069695 0.200964 0.560177 O\n0.673095 0.062642 0.741490 O\n0.173095 0.937358 0.758510 O\n0.705498 0.615260 0.318784 O\n0.569695 0.799036 0.939823 O\n0.276294 0.005276 0.516071 O\n0.211683 0.580393 0.287333 O\n0.064880 0.662152 0.051758 O\n0.564880 0.337848 0.448242 O\n0.711683 0.419607 0.212667 O\n0.205498 0.384740 0.181216 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-Li-O",
"density": 4.289897848201216,
"density_atomic": 0.08923228892424127,
"volume": 537.9218731097694,
"volume_molar": 6.748835911978938,
"formula_full": "Li12 Bi4 B8 O24",
"formula_reduced": "Li3Bi(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -329.54069778,
"energy_per_atom": -6.86543120375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.05269778,
"band_gap": 3.2169,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.516000Z",
"spacegroup": 14
},
{
"id": "mp-1208057",
"created_at": "2022-09-04T14:48:16.194019Z",
"structure_string": "Tm4 Mo8 O30\n1.0\n9.648053 0.000000 0.000000\n0.000000 6.863432 0.000000\n0.000000 2.769153 10.268341\nTm Mo O\n4 8 30\ndirect\n0.523040 0.710291 0.224238 Tm\n0.476960 0.289709 0.775762 Tm\n0.023040 0.289709 0.275762 Tm\n0.976960 0.710291 0.724238 Tm\n0.742963 0.418716 0.010813 Mo\n0.257037 0.581284 0.989187 Mo\n0.242963 0.581284 0.489187 Mo\n0.757037 0.418716 0.510813 Mo\n0.904033 0.878515 0.156813 Mo\n0.095967 0.121485 0.843187 Mo\n0.404033 0.121485 0.343187 Mo\n0.595967 0.878515 0.656813 Mo\n0.720336 0.885401 0.148113 O\n0.279664 0.114599 0.851887 O\n0.220336 0.114599 0.351887 O\n0.779664 0.885401 0.648113 O\n0.625584 0.524999 0.104120 O\n0.374416 0.475001 0.895880 O\n0.125584 0.475001 0.395880 O\n0.874416 0.524999 0.604120 O\n0.350280 0.721341 0.082338 O\n0.649720 0.278659 0.917662 O\n0.850280 0.278659 0.417662 O\n0.149720 0.721341 0.582338 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.665707 0.616919 0.397722 O\n0.334293 0.383081 0.602278 O\n0.165707 0.383081 0.102278 O\n0.834293 0.616919 0.897722 O\n0.972747 0.950059 0.293411 O\n0.027253 0.049941 0.706589 O\n0.472747 0.049941 0.206589 O\n0.527253 0.950059 0.793411 O\n0.944588 0.618212 0.184328 O\n0.055412 0.381788 0.815672 O\n0.444588 0.381788 0.315672 O\n0.555412 0.618212 0.684328 O\n0.865733 0.255895 0.119126 O\n0.134267 0.744105 0.880874 O\n0.365733 0.744105 0.380874 O\n0.634267 0.255895 0.619126 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Tm",
"Mo",
"O"
],
"chemical_system": "Mo-O-Tm",
"density": 4.696788673676394,
"density_atomic": 0.06176863326815702,
"volume": 679.9567641016893,
"volume_molar": 9.749512724129733,
"formula_full": "Tm4 Mo8 O30",
"formula_reduced": "Tm2Mo4O15",
"formula_anonymous": "A2B4C15",
"energy": -359.2819876,
"energy_per_atom": -8.554333038095237,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.0559876,
"band_gap": 3.2963,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:08.261000Z",
"spacegroup": 14
},
{
"id": "mp-1045064",
"created_at": "2022-09-04T14:39:31.664312Z",
"structure_string": "Y4 Mn12 O24\n1.0\n3.233637 5.367067 0.000000\n-3.233637 5.367067 0.000000\n0.000000 1.210743 15.238980\nY Mn O\n4 12 24\ndirect\n0.330468 0.330468 0.440922 Y\n0.013467 0.013467 0.128250 Y\n0.669532 0.669532 0.559078 Y\n0.986533 0.986533 0.871750 Y\n0.661781 0.166556 0.671581 Mn\n0.338219 0.833444 0.328419 Mn\n0.000000 0.500000 0.000000 Mn\n0.168161 0.168161 0.665435 Mn\n0.831839 0.831839 0.334565 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.673108 0.673108 0.171894 Mn\n0.326892 0.326892 0.828106 Mn\n0.166556 0.661781 0.671581 Mn\n0.833444 0.338219 0.328419 Mn\n0.500000 0.000000 0.000000 Mn\n0.313954 0.313954 0.583690 O\n0.987564 0.987564 0.264176 O\n0.693824 0.693824 0.944031 O\n0.845897 0.291559 0.591945 O\n0.529655 0.938107 0.252907 O\n0.190760 0.606112 0.910289 O\n0.291559 0.845897 0.591945 O\n0.938107 0.529655 0.252907 O\n0.606112 0.190760 0.910289 O\n0.850891 0.850891 0.608100 O\n0.529668 0.529668 0.266205 O\n0.175395 0.175395 0.910386 O\n0.154103 0.708441 0.408055 O\n0.809240 0.393888 0.089711 O\n0.470345 0.061893 0.747093 O\n0.686046 0.686046 0.416310 O\n0.306176 0.306176 0.055969 O\n0.012436 0.012436 0.735824 O\n0.708441 0.154103 0.408055 O\n0.393888 0.809240 0.089711 O\n0.061893 0.470345 0.747093 O\n0.149109 0.149109 0.391900 O\n0.824605 0.824605 0.089614 O\n0.470332 0.470332 0.733795 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Y",
"Mn",
"O"
],
"chemical_system": "Mn-O-Y",
"density": 4.391479827760771,
"density_atomic": 0.07562159169812742,
"volume": 528.9494587693332,
"volume_molar": 7.9635202390868525,
"formula_full": "Y4 Mn12 O24",
"formula_reduced": "YMn3O6",
"formula_anonymous": "AB3C6",
"energy": -349.57569966,
"energy_per_atom": -8.7393924915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.07169966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9991225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.607000Z",
"spacegroup": 12
},
{
"id": "mp-764465",
"created_at": "2022-09-04T14:45:30.986411Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.279427 0.000000 0.000000\n-0.057441 9.055107 0.000000\n-2.424182 -4.509986 10.180368\nLi Fe B O\n4 8 8 24\ndirect\n0.731103 0.391181 0.126011 Li\n0.514022 0.847756 0.337640 Li\n0.734580 0.084745 0.840829 Li\n0.224346 0.583714 0.832999 Li\n0.992576 0.972836 0.620097 Fe\n0.734214 0.048328 0.119256 Fe\n0.504526 0.519048 0.368218 Fe\n0.748943 0.433359 0.871921 Fe\n0.225970 0.560265 0.113417 Fe\n0.489179 0.470537 0.620224 Fe\n0.036122 0.031644 0.369321 Fe\n0.250128 0.931820 0.873739 Fe\n0.984199 0.309797 0.626610 B\n0.733769 0.726567 0.126798 B\n0.536655 0.182455 0.368943 B\n0.759009 0.766621 0.869719 B\n0.483733 0.807141 0.622644 B\n0.230845 0.224463 0.121152 B\n0.003666 0.687445 0.369583 B\n0.263659 0.269091 0.871375 B\n0.967549 0.213552 0.112863 O\n0.886558 0.870197 0.153388 O\n0.837397 0.578635 0.080162 O\n0.838875 0.553665 0.340132 O\n0.918353 0.841919 0.420084 O\n0.750139 0.161544 0.312755 O\n0.749373 0.341842 0.665264 O\n0.493829 0.737104 0.151653 O\n0.372731 0.379815 0.170598 O\n0.541385 0.646177 0.565477 O\n0.660158 0.932277 0.647279 O\n0.365780 0.091095 0.076982 O\n0.655565 0.916921 0.915851 O\n0.407872 0.058974 0.376983 O\n0.459145 0.340915 0.421456 O\n0.587199 0.624647 0.823193 O\n0.529480 0.265132 0.889228 O\n0.255085 0.675356 0.343941 O\n0.249904 0.837617 0.660316 O\n0.042965 0.152071 0.574306 O\n0.154458 0.434738 0.643410 O\n0.155412 0.416177 0.904679 O\n0.097891 0.124128 0.823736 O\n0.014393 0.757513 0.866890 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2243037631686398,
"density_atomic": 0.09040840837547258,
"volume": 486.6803961116632,
"volume_molar": 6.661040569356801,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.61628633,
"energy_per_atom": -7.900370143863636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.08028633,
"band_gap": 1.6068999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9998217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.123000Z",
"spacegroup": 1
},
{
"id": "mp-556670",
"created_at": "2022-09-04T14:41:14.587819Z",
"structure_string": "Mn4 H24 S4 O24\n1.0\n5.674621 0.000000 0.000000\n0.000000 9.606863 0.000000\n0.000000 0.000000 9.924046\nMn H S O\n4 24 4 24\ndirect\n0.246120 0.190506 0.275042 Mn\n0.253880 0.809494 0.775042 Mn\n0.746120 0.309494 0.724958 Mn\n0.753880 0.690506 0.224958 Mn\n0.987305 0.098670 0.869688 H\n0.618065 0.467925 0.405784 H\n0.103649 0.967155 0.101302 H\n0.896351 0.467155 0.398698 H\n0.519172 0.099243 0.872971 H\n0.012695 0.598670 0.630312 H\n0.683695 0.709772 0.648711 H\n0.980828 0.900757 0.372971 H\n0.603649 0.532845 0.898698 H\n0.816305 0.290228 0.148711 H\n0.497363 0.263709 0.039570 H\n0.118065 0.032075 0.594216 H\n0.019172 0.400757 0.127029 H\n0.480828 0.599243 0.627029 H\n0.487305 0.401330 0.130312 H\n0.381935 0.967925 0.094216 H\n0.316305 0.209772 0.851289 H\n0.512695 0.901330 0.369688 H\n0.502637 0.763709 0.460430 H\n0.881935 0.532075 0.905784 H\n0.396351 0.032845 0.601302 H\n0.997363 0.236291 0.960430 H\n0.002637 0.736291 0.539570 H\n0.183695 0.790228 0.351289 H\n0.254765 0.657941 0.065094 S\n0.245235 0.342059 0.565094 S\n0.745235 0.157941 0.434906 S\n0.754765 0.842059 0.934906 S\n0.989517 0.297414 0.131281 O\n0.254450 0.985972 0.635160 O\n0.990463 0.702800 0.634695 O\n0.029400 0.423993 0.619809 O\n0.745550 0.485972 0.864840 O\n0.536410 0.923775 0.882700 O\n0.489517 0.202586 0.868719 O\n0.470600 0.576007 0.119809 O\n0.509537 0.297200 0.134695 O\n0.257647 0.629175 0.911332 O\n0.245550 0.014028 0.135160 O\n0.529400 0.076007 0.380191 O\n0.510483 0.702586 0.631281 O\n0.754450 0.514028 0.364840 O\n0.463590 0.423775 0.617300 O\n0.757647 0.870825 0.088668 O\n0.742353 0.129175 0.588668 O\n0.010483 0.797414 0.368719 O\n0.009537 0.202800 0.865305 O\n0.036410 0.576225 0.117300 O\n0.490463 0.797200 0.365305 O\n0.963590 0.076225 0.382700 O\n0.970600 0.923993 0.880191 O\n0.242353 0.370825 0.411332 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-S",
"density": 2.320982398713408,
"density_atomic": 0.10350964044703875,
"volume": 541.012409647512,
"volume_molar": 5.817951578221606,
"formula_full": "Mn4 H24 S4 O24",
"formula_reduced": "MnH6SO6",
"formula_anonymous": "ABC6D6",
"energy": -336.2469016,
"energy_per_atom": -6.004408957142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.0869016,
"band_gap": 4.4475,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0029329,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.546000Z",
"spacegroup": 19
},
{
"id": "mp-572604",
"created_at": "2022-09-04T14:46:53.995668Z",
"structure_string": "Eu4 Re12 S22\n1.0\n10.900629 -4.554679 0.000000\n10.900629 4.554679 0.000000\n8.997518 0.000000 7.655943\nEu Re S\n4 12 22\ndirect\n0.809778 0.809778 0.809778 Eu\n0.690222 0.690222 0.690222 Eu\n0.190222 0.190222 0.190222 Eu\n0.309778 0.309778 0.309778 Eu\n0.713776 0.505569 0.383783 Re\n0.505569 0.383783 0.713776 Re\n0.786224 0.116217 0.994431 Re\n0.005569 0.213776 0.883783 Re\n0.213776 0.883783 0.005569 Re\n0.994431 0.786224 0.116217 Re\n0.616217 0.286224 0.494431 Re\n0.383783 0.713776 0.505569 Re\n0.883783 0.005569 0.213776 Re\n0.286224 0.494431 0.616217 Re\n0.494431 0.616217 0.286224 Re\n0.116217 0.994431 0.786224 Re\n0.800646 0.416788 0.191679 S\n0.199354 0.583212 0.808321 S\n0.750000 0.000064 0.499936 S\n0.916788 0.300646 0.691679 S\n0.907207 0.907207 0.907207 S\n0.583212 0.808321 0.199354 S\n0.699354 0.308321 0.083212 S\n0.308321 0.083212 0.699354 S\n0.300646 0.691679 0.916788 S\n0.691679 0.916788 0.300646 S\n0.250000 0.999936 0.500064 S\n0.083212 0.699354 0.308321 S\n0.499936 0.750000 0.000064 S\n0.000064 0.499936 0.750000 S\n0.092793 0.092793 0.092793 S\n0.191679 0.800646 0.416788 S\n0.808321 0.199354 0.583212 S\n0.416788 0.191679 0.800646 S\n0.407207 0.407207 0.407207 S\n0.999936 0.500064 0.250000 S\n0.592793 0.592793 0.592793 S\n0.500064 0.250000 0.999936 S\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Eu",
"Re",
"S"
],
"chemical_system": "Eu-Re-S",
"density": 7.749372442215211,
"density_atomic": 0.04998567672827917,
"volume": 760.2177761154861,
"volume_molar": 12.047732779004273,
"formula_full": "Eu4 Re12 S22",
"formula_reduced": "Eu2Re6S11",
"formula_anonymous": "A2B6C11",
"energy": -324.15343880999995,
"energy_per_atom": -8.530353652894735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.08743881,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9976601,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.491000Z",
"spacegroup": 167
},
{
"id": "mp-760284",
"created_at": "2022-09-04T14:48:16.780916Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.239801 0.000000 0.000000\n-0.014462 9.125926 0.000000\n-0.042295 -0.106772 10.166334\nLi Fe B O\n4 8 8 24\ndirect\n0.846970 0.825876 0.656438 Li\n0.666865 0.672045 0.382242 Li\n0.343058 0.321607 0.667480 Li\n0.314112 0.328192 0.163151 Li\n0.851432 0.156813 0.626185 Fe\n0.822145 0.509200 0.126215 Fe\n0.667413 0.007691 0.878980 Fe\n0.680147 0.332067 0.379815 Fe\n0.344996 0.660752 0.629321 Fe\n0.324502 0.988408 0.129328 Fe\n0.151273 0.848877 0.381433 Fe\n0.168971 0.508716 0.882100 Fe\n0.837628 0.496883 0.623626 B\n0.829704 0.166675 0.129563 B\n0.655096 0.000629 0.376478 B\n0.673370 0.337225 0.873269 B\n0.336990 0.996785 0.634251 B\n0.335206 0.667765 0.133216 B\n0.180905 0.506441 0.376349 B\n0.168418 0.835642 0.877765 B\n0.916570 0.498054 0.351517 O\n0.918940 0.861221 0.853633 O\n0.777795 0.203790 0.835464 O\n0.762099 0.132105 0.421148 O\n0.779817 0.871748 0.396911 O\n0.826946 0.447576 0.924117 O\n0.721827 0.631316 0.613250 O\n0.674852 0.055759 0.076053 O\n0.704989 0.369342 0.582812 O\n0.705380 0.292288 0.178213 O\n0.585751 0.665828 0.159796 O\n0.591524 0.984248 0.679469 O\n0.414905 0.002212 0.317691 O\n0.417228 0.359976 0.856383 O\n0.278557 0.703341 0.840055 O\n0.287048 0.637117 0.419632 O\n0.329216 0.384816 0.352614 O\n0.325902 0.944338 0.932337 O\n0.208621 0.539423 0.083049 O\n0.224055 0.130938 0.630405 O\n0.208889 0.870681 0.594057 O\n0.187580 0.792973 0.158464 O\n0.088835 0.154427 0.131560 O\n0.086990 0.484152 0.673037 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.227926914340439,
"density_atomic": 0.09051000033293263,
"volume": 486.1341270373449,
"volume_molar": 6.653563957405938,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.6252928,
"energy_per_atom": -7.900574836363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.0892928,
"band_gap": 1.3918,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0001319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:45.115000Z",
"spacegroup": 1
},
{
"id": "mp-761192",
"created_at": "2022-09-04T14:45:59.728907Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.256012 0.000000 0.000000\n0.096804 9.137561 0.000000\n0.180804 0.220943 10.113456\nLi Fe B O\n4 8 8 24\ndirect\n0.180711 0.168819 0.155564 Li\n0.331324 0.329956 0.875908 Li\n0.657510 0.672702 0.652354 Li\n0.834579 0.831611 0.384710 Li\n0.161397 0.838071 0.633429 Fe\n0.170260 0.506146 0.132771 Fe\n0.314548 0.992418 0.878312 Fe\n0.344481 0.654438 0.377552 Fe\n0.676319 0.334046 0.629459 Fe\n0.670272 0.997774 0.125765 Fe\n0.830857 0.163466 0.381571 Fe\n0.823309 0.506862 0.884850 Fe\n0.172930 0.505551 0.637280 B\n0.169960 0.834618 0.134967 B\n0.327369 0.991785 0.370785 B\n0.324219 0.663297 0.870236 B\n0.657367 0.996573 0.624822 B\n0.669172 0.329789 0.125865 B\n0.840289 0.501800 0.384857 B\n0.832105 0.169902 0.884058 B\n0.085101 0.495320 0.327554 O\n0.090723 0.170210 0.892628 O\n0.175025 0.784651 0.830220 O\n0.217152 0.865628 0.429101 O\n0.189304 0.113822 0.344616 O\n0.201749 0.541414 0.930440 O\n0.328164 0.387578 0.659757 O\n0.311434 0.956809 0.091994 O\n0.279735 0.637934 0.592385 O\n0.294146 0.703293 0.163842 O\n0.407447 0.338903 0.117609 O\n0.407227 0.987313 0.669257 O\n0.586719 0.984100 0.333121 O\n0.576622 0.661306 0.845295 O\n0.701115 0.293437 0.832027 O\n0.729095 0.373250 0.433874 O\n0.716270 0.633640 0.396613 O\n0.684632 0.052879 0.930842 O\n0.821825 0.446802 0.089639 O\n0.800720 0.869295 0.611391 O\n0.760039 0.130689 0.589871 O\n0.788071 0.198460 0.165462 O\n0.913952 0.848508 0.152504 O\n0.911183 0.501566 0.663328 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2306772716175813,
"density_atomic": 0.09058711943899538,
"volume": 485.72026875886235,
"volume_molar": 6.647899610115681,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.6253623,
"energy_per_atom": -7.900576415909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.0893623,
"band_gap": 1.3912000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.040000Z",
"spacegroup": 1
},
{
"id": "mp-759760",
"created_at": "2022-09-04T14:39:22.190721Z",
"structure_string": "Li4 V2 Fe2 P8 O28\n1.0\n8.242824 0.000000 0.000000\n0.000000 7.039424 0.000000\n0.000000 3.160124 9.233559\nLi V Fe P O\n4 2 2 8 28\ndirect\n0.863622 0.676796 0.662270 Li\n0.363622 0.323204 0.337730 Li\n0.863044 0.676830 0.161958 Li\n0.363044 0.323170 0.838042 Li\n0.499333 0.728475 0.641821 V\n0.999333 0.271525 0.358179 V\n0.499088 0.731765 0.141807 Fe\n0.999088 0.268235 0.858193 Fe\n0.179582 0.521776 0.550193 P\n0.784029 0.085691 0.644529 P\n0.284029 0.914309 0.355471 P\n0.679582 0.478224 0.449807 P\n0.181093 0.521381 0.049831 P\n0.783555 0.085058 0.144057 P\n0.283555 0.914942 0.855943 P\n0.681093 0.478619 0.950169 P\n0.323067 0.852291 0.724282 O\n0.695773 0.884548 0.684938 O\n0.036813 0.482584 0.655852 O\n0.344030 0.505487 0.626452 O\n0.678248 0.605603 0.551559 O\n0.434095 0.917650 0.448453 O\n0.152796 0.753647 0.452352 O\n0.652796 0.246353 0.547648 O\n0.934095 0.082350 0.551547 O\n0.178248 0.394397 0.448441 O\n0.844030 0.494513 0.373548 O\n0.536813 0.517416 0.344148 O\n0.324479 0.852847 0.224037 O\n0.694163 0.883519 0.185088 O\n0.195773 0.115452 0.315062 O\n0.823067 0.147709 0.275718 O\n0.037984 0.482336 0.156569 O\n0.345461 0.507161 0.126751 O\n0.679089 0.605521 0.051221 O\n0.433414 0.917606 0.948503 O\n0.152825 0.753786 0.952631 O\n0.652825 0.246214 0.047369 O\n0.933414 0.082394 0.051497 O\n0.179089 0.394479 0.948779 O\n0.845461 0.492839 0.873249 O\n0.537984 0.517664 0.843431 O\n0.194163 0.116481 0.814912 O\n0.824479 0.147153 0.775963 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"V",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-V",
"density": 2.904407348859057,
"density_atomic": 0.08212405713991773,
"volume": 535.7747964769399,
"volume_molar": 7.3329800910101905,
"formula_full": "Li4 V2 Fe2 P8 O28",
"formula_reduced": "Li2VFe(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -340.23852306000003,
"energy_per_atom": -7.732693705909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.09052306,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9998187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.365000Z",
"spacegroup": 4
},
{
"id": "mp-1221029",
"created_at": "2022-09-04T14:41:11.191680Z",
"structure_string": "Na1 Pr9 Ge6 O26\n1.0\n4.953938 -8.580472 0.000000\n4.953938 8.580472 0.000000\n0.000000 0.000000 7.246707\nNa Pr Ge O\n1 9 6 26\ndirect\n0.666667 0.333333 0.507865 Na\n0.333333 0.666667 0.001074 Pr\n0.333333 0.666667 0.500668 Pr\n0.666667 0.333333 0.000238 Pr\n0.767011 0.007176 0.749989 Pr\n0.992824 0.759835 0.749989 Pr\n0.240165 0.232989 0.749989 Pr\n0.230358 0.992877 0.251740 Pr\n0.007123 0.237481 0.251740 Pr\n0.762519 0.769642 0.251740 Pr\n0.602116 0.627319 0.751901 Ge\n0.372681 0.974798 0.751901 Ge\n0.025202 0.397884 0.751901 Ge\n0.402660 0.372089 0.252275 Ge\n0.627911 0.030571 0.252275 Ge\n0.969429 0.597340 0.252275 Ge\n0.695682 0.518583 0.757893 O\n0.481417 0.177099 0.757893 O\n0.822901 0.304318 0.757893 O\n0.318113 0.493706 0.251254 O\n0.506294 0.824407 0.251254 O\n0.175593 0.681887 0.251254 O\n0.000000 0.000000 0.749725 O\n0.000000 0.000000 0.241410 O\n0.651828 0.752192 0.556395 O\n0.247808 0.899636 0.556395 O\n0.100364 0.348172 0.556395 O\n0.340575 0.245586 0.057274 O\n0.754414 0.094989 0.057274 O\n0.905011 0.659425 0.057274 O\n0.320303 0.238222 0.436719 O\n0.761778 0.082081 0.436719 O\n0.917919 0.679697 0.436719 O\n0.651665 0.756544 0.944298 O\n0.243456 0.895121 0.944298 O\n0.104879 0.348335 0.944298 O\n0.393927 0.525796 0.750178 O\n0.474204 0.868131 0.750178 O\n0.131869 0.606073 0.750178 O\n0.606876 0.479636 0.239745 O\n0.520364 0.127240 0.239745 O\n0.872760 0.393124 0.239745 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Na",
"Pr",
"Ge",
"O"
],
"chemical_system": "Ge-Na-O-Pr",
"density": 5.776109050601792,
"density_atomic": 0.06817369716745353,
"volume": 616.0733793978686,
"volume_molar": 8.833525260054401,
"formula_full": "Na1 Pr9 Ge6 O26",
"formula_reduced": "NaPr9(Ge3O13)2",
"formula_anonymous": "AB6C9D26",
"energy": -330.95746436,
"energy_per_atom": -7.879939627619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.09546436,
"band_gap": 3.6563,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0033034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.555000Z",
"spacegroup": 143
}
]
}