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_theoretical&page=27",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=25",
"results": [
{
"id": "mp-760377",
"created_at": "2022-09-04T14:39:06.258330Z",
"structure_string": "Li2 Nb1 P2 O8\n1.0\n2.470495 -4.279023 0.000000\n2.470495 4.279023 0.000000\n0.000000 0.000000 7.721113\nLi Nb P O\n2 1 2 8\ndirect\n0.333333 0.666667 0.666855 Li\n0.666667 0.333333 0.333145 Li\n0.000000 0.000000 0.000000 Nb\n0.333333 0.666667 0.233261 P\n0.666667 0.333333 0.766739 P\n0.037621 0.675894 0.160930 O\n0.333333 0.666667 0.427027 O\n0.324106 0.361727 0.160930 O\n0.638273 0.962379 0.160930 O\n0.361727 0.037621 0.839070 O\n0.675894 0.638273 0.839070 O\n0.666667 0.333333 0.572973 O\n0.962379 0.324106 0.839070 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"Nb",
"P",
"O"
],
"chemical_system": "Li-Nb-O-P",
"density": 3.018378269861188,
"density_atomic": 0.07963515836413376,
"volume": 163.24447978815053,
"volume_molar": 7.5621633505939805,
"formula_full": "Li2 Nb1 P2 O8",
"formula_reduced": "Li2Nb(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -99.48786023,
"energy_per_atom": -7.652912325384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.99186023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9996985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.419000Z",
"spacegroup": 147
},
{
"id": "mp-1043764",
"created_at": "2022-09-04T14:39:06.259198Z",
"structure_string": "Ti2 Bi2 P6 O24\n1.0\n9.000601 -0.033015 -0.023023\n4.724995 7.660700 -0.023023\n4.724995 2.625808 7.196666\nTi Bi P O\n2 2 6 24\ndirect\n0.139399 0.139399 0.139399 Ti\n0.639399 0.639399 0.639399 Ti\n0.354370 0.354370 0.354370 Bi\n0.854370 0.854370 0.854370 Bi\n0.033268 0.455417 0.754164 P\n0.455417 0.754164 0.033268 P\n0.754164 0.033268 0.455417 P\n0.254164 0.955417 0.533268 P\n0.533268 0.254164 0.955417 P\n0.955417 0.533268 0.254164 P\n0.118297 0.528544 0.276662 O\n0.276662 0.118297 0.528544 O\n0.057343 0.283140 0.929178 O\n0.528544 0.276662 0.118297 O\n0.028544 0.618297 0.776662 O\n0.220311 0.429398 0.590795 O\n0.283140 0.929178 0.057343 O\n0.429398 0.590795 0.220311 O\n0.217161 0.998883 0.365416 O\n0.590795 0.220311 0.429398 O\n0.090795 0.929398 0.720311 O\n0.365416 0.217161 0.998883 O\n0.618297 0.776662 0.028544 O\n0.929178 0.057343 0.283140 O\n0.429178 0.783140 0.557343 O\n0.776662 0.028544 0.618297 O\n0.557343 0.429178 0.783140 O\n0.720311 0.090795 0.929398 O\n0.783140 0.557343 0.429178 O\n0.998883 0.365416 0.217161 O\n0.498883 0.717161 0.865416 O\n0.929398 0.720311 0.090795 O\n0.717161 0.865416 0.498883 O\n0.865416 0.498883 0.717161 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ti",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-O-P-Ti",
"density": 3.609765156940093,
"density_atomic": 0.06821354890176425,
"volume": 498.4347031843206,
"volume_molar": 8.828364536014115,
"formula_full": "Ti2 Bi2 P6 O24",
"formula_reduced": "TiBi(PO4)3",
"formula_anonymous": "ABC3D12",
"energy": -260.51060588,
"energy_per_atom": -7.662076643529412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.02260588,
"band_gap": 0.2206,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.425000Z",
"spacegroup": 161
},
{
"id": "mp-1290773",
"created_at": "2022-09-04T14:39:06.263549Z",
"structure_string": "Li2 Fe4 C8 O24\n1.0\n-1.993804 -2.134546 -4.606720\n-7.532970 6.472822 -0.860578\n7.571351 4.847917 -4.439178\nLi Fe C O\n2 4 8 24\ndirect\n0.407696 0.357589 0.178442 Li\n0.913391 0.854618 0.679506 Li\n0.359214 0.010545 0.507522 Fe\n0.601850 0.485754 0.487318 Fe\n0.843738 0.511911 0.005839 Fe\n0.105223 0.987725 0.989778 Fe\n0.950012 0.704170 0.918071 C\n0.456745 0.203818 0.419562 C\n0.711374 0.417924 0.704789 C\n0.217420 0.914393 0.206640 C\n0.712994 0.576642 0.293414 C\n0.213954 0.075640 0.791844 C\n0.912020 0.284597 0.075244 C\n0.416532 0.781214 0.573121 C\n0.005589 0.808689 0.870154 O\n0.505053 0.307918 0.368884 O\n0.723829 0.675410 0.915627 O\n0.232472 0.170089 0.413466 O\n0.490187 0.410392 0.645560 O\n0.994340 0.909604 0.152309 O\n0.865991 0.457179 0.632113 O\n0.370089 0.952101 0.130307 O\n0.770965 0.389049 0.821046 O\n0.288475 0.885524 0.321695 O\n0.116471 0.623895 0.968384 O\n0.625625 0.127571 0.473851 O\n0.774028 0.620911 0.192258 O\n0.291212 0.118613 0.693967 O\n0.693747 0.348289 0.071953 O\n0.202054 0.849563 0.573622 O\n0.866511 0.552717 0.393309 O\n0.363160 0.052634 0.896045 O\n0.486152 0.550121 0.305339 O\n0.987537 0.049371 0.798992 O\n0.093646 0.357604 0.063633 O\n0.602787 0.849091 0.558426 O\n0.946386 0.160098 0.089564 O\n0.437057 0.657093 0.588979 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O",
"density": 2.2548760621181776,
"density_atomic": 0.07193433676158695,
"volume": 528.2595448950057,
"volume_molar": 8.37171930834543,
"formula_full": "Li2 Fe4 C8 O24",
"formula_reduced": "LiFe2(CO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -294.95861428,
"energy_per_atom": -7.762068796842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.44661428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0379104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.056000Z",
"spacegroup": 1
},
{
"id": "mp-758325",
"created_at": "2022-09-04T14:39:05.683710Z",
"structure_string": "Li8 Cu4 Si4 O16\n1.0\n5.033378 0.000000 0.000000\n0.000000 6.349562 0.000000\n0.000000 0.499798 10.710161\nLi Cu Si O\n8 4 4 16\ndirect\n0.319911 0.006292 0.587251 Li\n0.180089 0.006292 0.087251 Li\n0.317975 0.760773 0.833180 Li\n0.182025 0.760773 0.333180 Li\n0.817975 0.239227 0.666820 Li\n0.682025 0.239227 0.166820 Li\n0.819911 0.993708 0.912749 Li\n0.680089 0.993708 0.412749 Li\n0.278170 0.510484 0.584783 Cu\n0.221830 0.510484 0.084783 Cu\n0.778170 0.489516 0.915217 Cu\n0.721830 0.489516 0.415217 Cu\n0.818245 0.759863 0.665622 Si\n0.681755 0.759863 0.165622 Si\n0.318245 0.240137 0.834378 Si\n0.181755 0.240137 0.334378 Si\n0.714884 0.976056 0.595128 O\n0.785116 0.976056 0.095128 O\n0.708494 0.747140 0.811555 O\n0.148812 0.749047 0.667748 O\n0.791506 0.747140 0.311555 O\n0.351188 0.749047 0.167748 O\n0.710081 0.549869 0.591385 O\n0.789919 0.549869 0.091385 O\n0.210081 0.450131 0.908615 O\n0.289919 0.450131 0.408615 O\n0.648812 0.250953 0.832252 O\n0.208494 0.252860 0.688445 O\n0.851188 0.250953 0.332252 O\n0.291506 0.252860 0.188445 O\n0.214884 0.023944 0.904872 O\n0.285116 0.023944 0.404872 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Si",
"O"
],
"chemical_system": "Cu-Li-O-Si",
"density": 3.2893335656625364,
"density_atomic": 0.09348687960072469,
"volume": 342.29402175652405,
"volume_molar": 6.441696188513407,
"formula_full": "Li8 Cu4 Si4 O16",
"formula_reduced": "Li2CuSiO4",
"formula_anonymous": "ABC2D4",
"energy": -206.80544927,
"energy_per_atom": -6.4626702896875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.81344927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9899068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.410000Z",
"spacegroup": 14
},
{
"id": "mp-1289263",
"created_at": "2022-09-04T14:39:06.279940Z",
"structure_string": "Fe4 Cu2 O8\n1.0\n2.989678 -3.017344 4.266551\n2.989224 3.016734 -4.266659\n2.989067 3.017267 4.266932\nFe Cu O\n4 2 8\ndirect\n0.749986 0.375011 0.874996 Fe\n0.250010 0.375011 0.374998 Fe\n0.750021 0.375016 0.374993 Fe\n0.249992 0.874991 0.374980 Fe\n0.999949 0.003450 0.996566 Cu\n0.500028 0.746695 0.753241 Cu\n0.771370 0.610566 0.618107 O\n0.231500 0.615886 0.615761 O\n0.768590 0.152947 0.615565 O\n0.268710 0.134254 0.134321 O\n0.728502 0.139391 0.132035 O\n0.228521 0.610449 0.160774 O\n0.271626 0.139550 0.589128 O\n0.731195 0.596783 0.134535 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-O",
"density": 5.160939067985094,
"density_atomic": 0.0909401149017153,
"volume": 153.9474632853794,
"volume_molar": 6.622094953924906,
"formula_full": "Fe4 Cu2 O8",
"formula_reduced": "Fe2CuO4",
"formula_anonymous": "AB2C4",
"energy": -101.33551769,
"energy_per_atom": -7.238251263571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.81551769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0002686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.245000Z",
"spacegroup": 74
},
{
"id": "mp-1094087",
"created_at": "2022-09-04T14:39:06.285202Z",
"structure_string": "Sr10 Fe10 O29\n1.0\n3.906013 0.000000 0.000000\n0.000000 7.851838 0.000000\n0.000000 0.000000 19.695936\nSr Fe O\n10 10 29\ndirect\n0.000000 0.254295 0.702295 Sr\n0.000000 0.250688 0.900248 Sr\n0.000000 0.250688 0.099752 Sr\n0.000000 0.254295 0.297705 Sr\n0.000000 0.266657 0.500000 Sr\n0.000000 0.745705 0.702295 Sr\n0.000000 0.749312 0.900248 Sr\n0.000000 0.749312 0.099752 Sr\n0.000000 0.745705 0.297705 Sr\n0.000000 0.733343 0.500000 Sr\n0.500000 0.000000 0.606344 Fe\n0.500000 0.000000 0.801466 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.198534 Fe\n0.500000 0.000000 0.393656 Fe\n0.500000 0.500000 0.600172 Fe\n0.500000 0.500000 0.800350 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.199650 Fe\n0.500000 0.500000 0.399828 Fe\n0.500000 0.240069 0.593371 O\n0.500000 0.250564 0.798826 O\n0.500000 0.248660 0.000000 O\n0.500000 0.250564 0.201174 O\n0.500000 0.240069 0.406629 O\n0.500000 0.759931 0.593371 O\n0.500000 0.749436 0.798826 O\n0.500000 0.751340 0.000000 O\n0.500000 0.749436 0.201174 O\n0.500000 0.759931 0.406629 O\n0.500000 0.000000 0.701596 O\n0.500000 0.000000 0.898949 O\n0.500000 0.000000 0.101051 O\n0.500000 0.000000 0.298404 O\n0.500000 0.500000 0.698108 O\n0.500000 0.500000 0.900762 O\n0.500000 0.500000 0.099238 O\n0.500000 0.500000 0.301892 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.586903 O\n0.000000 0.000000 0.799124 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.200876 O\n0.000000 0.000000 0.413097 O\n0.000000 0.500000 0.600077 O\n0.000000 0.500000 0.798667 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.201333 O\n0.000000 0.500000 0.399923 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Sr",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr",
"density": 5.219253506192597,
"density_atomic": 0.08111747818280303,
"volume": 604.0621712817009,
"volume_molar": 7.423974333162516,
"formula_full": "Sr10 Fe10 O29",
"formula_reduced": "Sr10Fe10O29",
"formula_anonymous": "A10B10C29",
"energy": -355.37529238,
"energy_per_atom": -7.2525569873469395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.89229238,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.3611615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.967000Z",
"spacegroup": 47
},
{
"id": "mp-1174205",
"created_at": "2022-09-04T14:39:05.686975Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n3.086110 0.000000 0.000000\n0.234798 5.118384 0.000000\n0.945670 2.217023 9.723046\nLi Mn Co O\n4 3 1 8\ndirect\n0.007439 0.251843 0.251131 Li\n0.500000 0.000000 0.500000 Li\n0.992561 0.748157 0.748869 Li\n0.500000 0.500000 0.000000 Li\n0.484916 0.749761 0.247127 Mn\n0.000000 0.500000 0.500000 Mn\n0.515084 0.250239 0.752873 Mn\n0.000000 0.000000 0.000000 Co\n0.467363 0.100450 0.121027 O\n0.024057 0.855130 0.375587 O\n0.533894 0.605224 0.627833 O\n0.042113 0.356108 0.878496 O\n0.466106 0.394776 0.372167 O\n0.975943 0.144870 0.624413 O\n0.532637 0.899550 0.878973 O\n0.957887 0.643892 0.121504 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.103191090987991,
"density_atomic": 0.10417736663934356,
"volume": 153.58422386880963,
"volume_molar": 5.780661341583271,
"formula_full": "Li4 Mn3 Co1 O8",
"formula_reduced": "Li4Mn3CoO8",
"formula_anonymous": "AB3C4D8",
"energy": -114.01896772,
"energy_per_atom": -7.1261854825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.88096772,
"band_gap": 0.7414000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9994514,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.111000Z",
"spacegroup": 2
},
{
"id": "mp-1223652",
"created_at": "2022-09-04T14:39:06.479586Z",
"structure_string": "In1 Hg1 Te2\n1.0\n7.808815 -2.452298 0.000000\n7.808815 2.452298 0.000000\n7.038689 0.000000 4.177105\nIn Hg Te\n1 1 2\ndirect\n0.499670 0.499670 0.499670 In\n0.004492 0.004492 0.004492 Hg\n0.873935 0.873935 0.873935 Te\n0.371903 0.371903 0.371903 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"In",
"Hg",
"Te"
],
"chemical_system": "Hg-In-Te",
"density": 5.92274708706879,
"density_atomic": 0.025003236306910658,
"volume": 159.97929031668744,
"volume_molar": 24.08544512429992,
"formula_full": "In1 Hg1 Te2",
"formula_reduced": "InHgTe2",
"formula_anonymous": "ABC2",
"energy": -10.79209983,
"energy_per_atom": -2.6980249575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.94809983,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001278,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.071000Z",
"spacegroup": 160
},
{
"id": "mp-760221",
"created_at": "2022-09-04T14:39:06.298337Z",
"structure_string": "Li12 V8 O16 F8\n1.0\n5.962840 0.000000 0.000000\n2.968679 5.211711 0.000000\n2.936630 0.076562 14.891547\nLi V O F\n12 8 16 8\ndirect\n0.623457 0.141196 0.164562 Li\n0.053971 0.716159 0.165241 Li\n0.183117 0.330275 0.291215 Li\n0.843007 0.158914 0.664878 Li\n0.976978 0.471680 0.048052 Li\n0.583324 0.679020 0.174642 Li\n0.460877 0.997618 0.040952 Li\n0.707307 0.333108 0.296277 Li\n0.330421 0.152731 0.665013 Li\n0.483532 0.504309 0.026652 Li\n0.182249 0.857587 0.296088 Li\n0.831783 0.660671 0.668991 Li\n0.748894 0.501987 0.499516 V\n0.255603 0.995239 0.498864 V\n0.418441 0.335972 0.824374 V\n0.247663 0.499156 0.507930 V\n0.922688 0.829723 0.836188 V\n0.753721 0.998454 0.493759 V\n0.917354 0.329828 0.838779 V\n0.417975 0.835433 0.829718 V\n0.040924 0.324364 0.579859 O\n0.713238 0.163467 0.896732 O\n0.956553 0.172969 0.429493 O\n0.641171 0.492706 0.760781 O\n0.550313 0.832299 0.572600 O\n0.451467 0.668419 0.435974 O\n0.204656 0.671488 0.895714 O\n0.105444 0.014811 0.760836 O\n0.565655 0.325436 0.571770 O\n0.207701 0.176913 0.896813 O\n0.428499 0.169461 0.437208 O\n0.101932 0.504256 0.759693 O\n0.044950 0.847679 0.570843 O\n0.950659 0.646616 0.437210 O\n0.716738 0.667559 0.901473 O\n0.634628 0.991454 0.754387 O\n0.303801 0.334736 0.075391 F\n0.879285 0.509659 0.244634 F\n0.778489 0.819459 0.089621 F\n0.385792 0.003400 0.246859 F\n0.755739 0.349058 0.088317 F\n0.376870 0.509155 0.254648 F\n0.306937 0.804940 0.088960 F\n0.872866 0.003969 0.251823 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.2250737382803987,
"density_atomic": 0.0950778557293135,
"volume": 462.77863191685697,
"volume_molar": 6.333904686644412,
"formula_full": "Li12 V8 O16 F8",
"formula_reduced": "Li3V2(O2F)2",
"formula_anonymous": "A2B2C3D4",
"energy": -307.12044248,
"energy_per_atom": -6.9800100563636365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.83244248,
"band_gap": 0.6829999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.388000Z",
"spacegroup": 1
},
{
"id": "mp-773037",
"created_at": "2022-09-04T14:39:05.913756Z",
"structure_string": "Mn12 Bi4 O32\n1.0\n8.609403 0.000000 0.000000\n0.000000 8.609403 0.000000\n0.000000 0.000000 8.609403\nMn Bi O\n12 4 32\ndirect\n0.098898 0.151102 0.625000 Mn\n0.125000 0.401102 0.848898 Mn\n0.151102 0.625000 0.098898 Mn\n0.348898 0.375000 0.598898 Mn\n0.375000 0.598898 0.348898 Mn\n0.401102 0.848898 0.125000 Mn\n0.598898 0.348898 0.375000 Mn\n0.625000 0.098898 0.151102 Mn\n0.651102 0.875000 0.901102 Mn\n0.848898 0.125000 0.401102 Mn\n0.875000 0.901102 0.651102 Mn\n0.901102 0.651102 0.875000 Mn\n0.125000 0.875000 0.375000 Bi\n0.375000 0.125000 0.875000 Bi\n0.625000 0.625000 0.625000 Bi\n0.875000 0.375000 0.125000 Bi\n0.071588 0.138399 0.402610 O\n0.097390 0.928412 0.638399 O\n0.125698 0.625698 0.874302 O\n0.111601 0.178412 0.847390 O\n0.138399 0.402610 0.071588 O\n0.124302 0.375698 0.624302 O\n0.152610 0.611601 0.321588 O\n0.178412 0.847390 0.111601 O\n0.321588 0.152610 0.611601 O\n0.347390 0.388399 0.821588 O\n0.375698 0.624302 0.124302 O\n0.361601 0.597390 0.571588 O\n0.388399 0.821588 0.347390 O\n0.374302 0.374302 0.374302 O\n0.402610 0.071588 0.138399 O\n0.428412 0.861601 0.902610 O\n0.571588 0.361601 0.597390 O\n0.597390 0.571588 0.361601 O\n0.625698 0.874302 0.125698 O\n0.611601 0.321588 0.152610 O\n0.638399 0.097390 0.928412 O\n0.624302 0.124302 0.375698 O\n0.652610 0.888399 0.678412 O\n0.678412 0.652610 0.888399 O\n0.821588 0.347390 0.388399 O\n0.847390 0.111601 0.178412 O\n0.875698 0.875698 0.875698 O\n0.861601 0.902610 0.428412 O\n0.888399 0.678412 0.652610 O\n0.874302 0.125698 0.625698 O\n0.902610 0.428412 0.861601 O\n0.928412 0.638399 0.097390 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mn-O",
"density": 5.22290046848262,
"density_atomic": 0.0752180595504811,
"volume": 638.1446196147317,
"volume_molar": 8.006243176159522,
"formula_full": "Mn12 Bi4 O32",
"formula_reduced": "Mn3BiO8",
"formula_anonymous": "AB3C8",
"energy": -363.49894684,
"energy_per_atom": -7.572894725833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.49894684,
"band_gap": 0.5023,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0020078,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.432000Z",
"spacegroup": 212
},
{
"id": "mp-1029316",
"created_at": "2022-09-04T14:39:06.312615Z",
"structure_string": "Na2 Zr1 N2\n1.0\n1.678643 -2.907495 0.000000\n1.678643 2.907495 0.000000\n0.000000 0.000000 8.885520\nNa Zr N\n2 1 2\ndirect\n0.666667 0.333333 0.293268 Na\n0.333333 0.666667 0.706732 Na\n0.000000 0.000000 0.000000 Zr\n0.666667 0.333333 0.868626 N\n0.333333 0.666667 0.131374 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Na",
"Zr",
"N"
],
"chemical_system": "N-Na-Zr",
"density": 3.163104232150393,
"density_atomic": 0.05764741526252922,
"volume": 86.7341575893689,
"volume_molar": 10.446506114064038,
"formula_full": "Na2 Zr1 N2",
"formula_reduced": "Na2ZrN2",
"formula_anonymous": "AB2C2",
"energy": -31.872219150000003,
"energy_per_atom": -6.374443830000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.15021915,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.715000Z",
"spacegroup": 164
},
{
"id": "mp-1044303",
"created_at": "2022-09-04T14:39:06.783087Z",
"structure_string": "Mg2 Ti2 Cr2 P6 O24\n1.0\n7.372582 -4.298358 0.000000\n7.372582 4.298358 0.000000\n4.866556 0.000000 7.010526\nMg Ti Cr P O\n2 2 2 6 24\ndirect\n0.001515 0.001515 0.001515 Mg\n0.501515 0.501515 0.501515 Mg\n0.855667 0.855667 0.855667 Ti\n0.355667 0.355667 0.355667 Ti\n0.642243 0.642243 0.642243 Cr\n0.142243 0.142243 0.142243 Cr\n0.954935 0.543074 0.249487 P\n0.543074 0.249487 0.954935 P\n0.249487 0.954935 0.543074 P\n0.749487 0.043074 0.454935 P\n0.454935 0.749487 0.043074 P\n0.043074 0.454935 0.749487 P\n0.887012 0.493807 0.686200 O\n0.686200 0.887012 0.493807 O\n0.945662 0.741187 0.087116 O\n0.493807 0.686200 0.887012 O\n0.993807 0.387012 0.186200 O\n0.758949 0.560941 0.411040 O\n0.741187 0.087116 0.945662 O\n0.560941 0.411040 0.758949 O\n0.813275 0.997842 0.620051 O\n0.411040 0.758949 0.560941 O\n0.911040 0.060941 0.258949 O\n0.620051 0.813275 0.997842 O\n0.387012 0.186200 0.993807 O\n0.087116 0.945662 0.741187 O\n0.587116 0.241187 0.445662 O\n0.186200 0.993807 0.387012 O\n0.445662 0.587116 0.241187 O\n0.258949 0.911040 0.060941 O\n0.241187 0.445662 0.587116 O\n0.997842 0.620051 0.813275 O\n0.497842 0.313275 0.120051 O\n0.060941 0.258949 0.911040 O\n0.313275 0.120051 0.497842 O\n0.120052 0.497842 0.313275 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mg",
"Ti",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-O-P-Ti",
"density": 3.057643621328615,
"density_atomic": 0.08102139289501278,
"volume": 444.3270932980462,
"volume_molar": 7.432778609229129,
"formula_full": "Mg2 Ti2 Cr2 P6 O24",
"formula_reduced": "MgTiCr(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -293.88695384,
"energy_per_atom": -8.163526495555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.40095384,
"band_gap": 2.3987000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9994382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.757000Z",
"spacegroup": 161
}
]
}