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=-created_at&page=11525",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=11523",
"results": [
{
"id": "mp-725059",
"created_at": "2022-09-04T14:39:28.778470Z",
"structure_string": "Ca2 I4 O8\n1.0\n8.121013 0.000000 0.000000\n0.000000 4.718654 0.000000\n0.000000 2.568019 7.050581\nCa I O\n2 4 8\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.878305 0.685164 0.634996 I\n0.378305 0.314836 0.865004 I\n0.121695 0.314836 0.365004 I\n0.621695 0.685164 0.134996 I\n0.334422 0.557904 0.606493 O\n0.834422 0.442096 0.893507 O\n0.665578 0.442096 0.393507 O\n0.165578 0.557904 0.106493 O\n0.002286 0.990130 0.692361 O\n0.502286 0.009870 0.807639 O\n0.997714 0.009870 0.307639 O\n0.497714 0.990130 0.192361 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"I",
"O"
],
"chemical_system": "Ca-I-O",
"density": 4.399150153084469,
"density_atomic": 0.05181730124129916,
"volume": 270.18002992486595,
"volume_molar": 11.621872648203965,
"formula_full": "Ca2 I4 O8",
"formula_reduced": "Ca(IO2)2",
"formula_anonymous": "AB2C4",
"energy": -67.99654205,
"energy_per_atom": -4.856895860714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.50054205,
"band_gap": 1.5879,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.105000Z",
"spacegroup": 14
},
{
"id": "mp-3797",
"created_at": "2022-09-04T14:39:28.776337Z",
"structure_string": "K12 As4 S16\n1.0\n9.253800 0.000000 0.000000\n0.000000 9.623513 0.000000\n0.000000 0.000000 10.720656\nK As S\n12 4 16\ndirect\n0.933674 0.700925 0.955092 K\n0.364908 0.573820 0.250000 K\n0.864908 0.926180 0.250000 K\n0.135092 0.073820 0.750000 K\n0.933674 0.700925 0.544908 K\n0.066326 0.299075 0.044908 K\n0.566326 0.200925 0.044908 K\n0.433674 0.799075 0.544908 K\n0.433674 0.799075 0.955092 K\n0.066326 0.299075 0.455092 K\n0.566326 0.200925 0.455092 K\n0.635092 0.426180 0.750000 K\n0.720954 0.980445 0.750000 As\n0.279046 0.019555 0.250000 As\n0.779046 0.480445 0.250000 As\n0.220954 0.519555 0.750000 As\n0.842685 0.032240 0.580847 S\n0.157315 0.967760 0.080847 S\n0.657315 0.532240 0.080847 S\n0.342685 0.467760 0.580847 S\n0.513018 0.092695 0.750000 S\n0.486982 0.907305 0.250000 S\n0.986982 0.592695 0.250000 S\n0.013018 0.407305 0.750000 S\n0.842685 0.032240 0.919153 S\n0.157315 0.967760 0.419153 S\n0.657315 0.532240 0.419153 S\n0.342685 0.467760 0.919153 S\n0.679745 0.755522 0.750000 S\n0.179745 0.744478 0.750000 S\n0.820255 0.255522 0.250000 S\n0.320255 0.244478 0.250000 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"As",
"S"
],
"chemical_system": "As-K-S",
"density": 2.229616505196742,
"density_atomic": 0.03351775107317798,
"volume": 954.7179919719453,
"volume_molar": 17.96701916799876,
"formula_full": "K12 As4 S16",
"formula_reduced": "K3AsS4",
"formula_anonymous": "AB3C4",
"energy": -134.06970589,
"energy_per_atom": -4.1896783090625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.02170589,
"band_gap": 2.0132,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.081000Z",
"spacegroup": 62
},
{
"id": "mp-1181029",
"created_at": "2022-09-04T14:39:28.768052Z",
"structure_string": "K4 Co2 S4 O20\n1.0\n14.069204 0.000000 0.000000\n0.000000 5.204811 0.000000\n0.000000 2.331775 6.476175\nK Co S O\n4 2 4 20\ndirect\n0.650071 0.782966 0.080388 K\n0.150071 0.217034 0.419612 K\n0.349929 0.217034 0.919612 K\n0.849929 0.782966 0.580388 K\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.599382 0.445252 0.700959 S\n0.099382 0.554748 0.799041 S\n0.400618 0.554748 0.299041 S\n0.900618 0.445252 0.200959 S\n0.657827 0.373017 0.887110 O\n0.157827 0.626983 0.612890 O\n0.342173 0.626983 0.112890 O\n0.842173 0.373017 0.387110 O\n0.536846 0.206983 0.710312 O\n0.036846 0.793017 0.789688 O\n0.463154 0.793017 0.289688 O\n0.963154 0.206983 0.210312 O\n0.528843 0.668195 0.717119 O\n0.028843 0.331805 0.782881 O\n0.471157 0.331805 0.282881 O\n0.971157 0.668195 0.217119 O\n0.653572 0.549341 0.507943 O\n0.153572 0.450659 0.992057 O\n0.346428 0.450659 0.492057 O\n0.846428 0.549341 0.007943 O\n0.614955 0.035172 0.396882 O\n0.114955 0.964828 0.103118 O\n0.385045 0.964828 0.603118 O\n0.885045 0.035172 0.896882 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"K",
"Co",
"S",
"O"
],
"chemical_system": "Co-K-O-S",
"density": 2.529871396343771,
"density_atomic": 0.06325985444143879,
"volume": 474.23441398796984,
"volume_molar": 9.519687980905557,
"formula_full": "K4 Co2 S4 O20",
"formula_reduced": "K2Co(SO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -183.26854945,
"energy_per_atom": -6.108951648333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.25254945,
"band_gap": 0.7162,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9993456,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.179000Z",
"spacegroup": 14
},
{
"id": "mp-1185571",
"created_at": "2022-09-04T14:39:28.767267Z",
"structure_string": "Cs2 As2 H4 O8\n1.0\n0.000000 5.629746 5.855298\n3.998525 0.000000 5.855298\n3.998525 5.629746 0.000000\nCs As H O\n2 2 4 8\ndirect\n0.508817 0.991183 0.991183 Cs\n0.258817 0.741183 0.741183 Cs\n0.993341 0.506659 0.506659 As\n0.743341 0.256659 0.256659 As\n0.351380 0.232228 0.512345 H\n0.017772 0.898620 0.345953 H\n0.737655 0.345953 0.898620 H\n0.904047 0.512345 0.232228 H\n0.034596 0.519245 0.223102 O\n0.027086 0.713202 0.527333 O\n0.536798 0.222914 0.517620 O\n0.730755 0.215404 0.026943 O\n0.026898 0.026943 0.215404 O\n0.722667 0.517620 0.222914 O\n0.732380 0.527333 0.713202 O\n0.223057 0.223102 0.519245 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cs",
"As",
"H",
"O"
],
"chemical_system": "As-Cs-H-O",
"density": 3.44992145439879,
"density_atomic": 0.06069492334787024,
"volume": 263.61348062500576,
"volume_molar": 9.921984290983234,
"formula_full": "Cs2 As2 H4 O8",
"formula_reduced": "CsAs(HO2)2",
"formula_anonymous": "ABC2D4",
"energy": -91.76198193,
"energy_per_atom": -5.735123870625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.26598193,
"band_gap": 3.8922,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.11e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.425000Z",
"spacegroup": 43
},
{
"id": "mp-1102196",
"created_at": "2022-09-04T14:39:28.764461Z",
"structure_string": "Er4 Ga4 Ir4\n1.0\n4.363229 0.000000 0.000000\n0.000000 6.754629 0.000000\n0.000000 0.000000 7.684318\nEr Ga Ir\n4 4 4\ndirect\n0.250000 0.984056 0.307104 Er\n0.250000 0.484056 0.192896 Er\n0.750000 0.015944 0.692896 Er\n0.750000 0.515944 0.807104 Er\n0.250000 0.333576 0.573318 Ga\n0.250000 0.833576 0.926682 Ga\n0.750000 0.666424 0.426682 Ga\n0.750000 0.166424 0.073318 Ga\n0.250000 0.225829 0.896150 Ir\n0.250000 0.725829 0.603850 Ir\n0.750000 0.774171 0.103850 Ir\n0.750000 0.274171 0.396150 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Er",
"Ga",
"Ir"
],
"chemical_system": "Er-Ga-Ir",
"density": 12.587890426577523,
"density_atomic": 0.052986643524218315,
"volume": 226.47216735884064,
"volume_molar": 11.365393917143464,
"formula_full": "Er4 Ga4 Ir4",
"formula_reduced": "ErGaIr",
"formula_anonymous": "ABC",
"energy": -76.52517108,
"energy_per_atom": -6.377097590000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.52517108,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.800000Z",
"spacegroup": 62
},
{
"id": "mp-1199600",
"created_at": "2022-09-04T14:39:28.763248Z",
"structure_string": "Lu24 Te8 Au4\n1.0\n4.016464 0.000000 0.000000\n0.000000 11.358727 0.000000\n0.000000 0.000000 21.233742\nLu Te Au\n24 8 4\ndirect\n0.250000 0.186285 0.608585 Lu\n0.250000 0.313715 0.108585 Lu\n0.750000 0.813715 0.391415 Lu\n0.750000 0.686285 0.891415 Lu\n0.250000 0.469953 0.657732 Lu\n0.250000 0.030047 0.157732 Lu\n0.750000 0.530047 0.342268 Lu\n0.750000 0.969953 0.842268 Lu\n0.250000 0.760083 0.767533 Lu\n0.250000 0.739917 0.267533 Lu\n0.750000 0.239917 0.232467 Lu\n0.750000 0.260083 0.732467 Lu\n0.250000 0.122000 0.974546 Lu\n0.250000 0.378000 0.474546 Lu\n0.750000 0.878000 0.025454 Lu\n0.750000 0.622000 0.525454 Lu\n0.250000 0.438014 0.860116 Lu\n0.250000 0.061986 0.360116 Lu\n0.750000 0.561986 0.139884 Lu\n0.750000 0.938014 0.639884 Lu\n0.250000 0.889078 0.506843 Lu\n0.250000 0.610922 0.006843 Lu\n0.750000 0.110922 0.493157 Lu\n0.750000 0.389078 0.993157 Lu\n0.250000 0.043373 0.736648 Te\n0.250000 0.456627 0.236648 Te\n0.750000 0.956627 0.263352 Te\n0.750000 0.543373 0.763352 Te\n0.250000 0.732274 0.625950 Te\n0.250000 0.767726 0.125950 Te\n0.750000 0.267726 0.374050 Te\n0.750000 0.232274 0.874050 Te\n0.250000 0.868051 0.924250 Au\n0.250000 0.631949 0.424250 Au\n0.750000 0.131949 0.075750 Au\n0.750000 0.368051 0.575750 Au\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Lu",
"Te",
"Au"
],
"chemical_system": "Au-Lu-Te",
"density": 10.298402383252897,
"density_atomic": 0.0371622862494472,
"volume": 968.7240380840537,
"volume_molar": 16.20497920816048,
"formula_full": "Lu24 Te8 Au4",
"formula_reduced": "Lu6Te2Au",
"formula_anonymous": "AB2C6",
"energy": -174.53270034,
"energy_per_atom": -4.848130565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.53270034,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.634000Z",
"spacegroup": 62
},
{
"id": "mp-1385353",
"created_at": "2022-09-04T14:39:28.761770Z",
"structure_string": "Mg8 Si6\n1.0\n-5.603223 0.000000 0.000000\n2.733840 7.026407 0.000000\n-0.008970 -3.660397 -6.696176\nMg Si\n8 6\ndirect\n0.815717 0.493897 0.683419 Mg\n0.504369 0.005230 0.951559 Mg\n0.117785 0.067421 0.554865 Mg\n0.625700 0.046798 0.587521 Mg\n0.422021 0.533747 0.284733 Mg\n0.491158 0.282379 0.119048 Mg\n0.904416 0.690975 0.969943 Mg\n0.147715 0.840289 0.323375 Mg\n0.682914 0.896341 0.352541 Si\n0.288466 0.431714 0.677660 Si\n0.028312 0.110456 0.904228 Si\n0.967038 0.232943 0.125439 Si\n0.926103 0.438297 0.377313 Si\n0.328113 0.679574 0.838241 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.286132609085723,
"density_atomic": 0.05310433395447125,
"volume": 263.6319666866142,
"volume_molar": 11.340205801588725,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -7.154272510000001,
"energy_per_atom": -0.5110194650000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.58027251,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.396000Z",
"spacegroup": 1
},
{
"id": "mp-1212368",
"created_at": "2022-09-04T14:39:28.747328Z",
"structure_string": "Ho4 Be4 Ge2 O14\n1.0\n7.430035 0.000000 0.000000\n0.000000 7.430035 0.000000\n0.000000 0.000000 4.805607\nHo Be Ge O\n4 4 2 14\ndirect\n0.157701 0.342299 0.506675 Ho\n0.842299 0.657701 0.506675 Ho\n0.657701 0.157701 0.493325 Ho\n0.342299 0.842299 0.493325 Ho\n0.635174 0.864826 0.950732 Be\n0.364826 0.135174 0.950732 Be\n0.135174 0.635174 0.049268 Be\n0.864826 0.364826 0.049268 Be\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.188178 O\n0.500000 0.000000 0.811822 O\n0.641777 0.858223 0.281576 O\n0.358223 0.141777 0.281576 O\n0.141777 0.641777 0.718424 O\n0.858223 0.358223 0.718424 O\n0.081549 0.828570 0.219125 O\n0.918451 0.171430 0.219125 O\n0.171430 0.081549 0.780875 O\n0.418451 0.328570 0.780875 O\n0.828570 0.918451 0.780875 O\n0.581549 0.671430 0.780875 O\n0.328570 0.581549 0.219125 O\n0.671430 0.418451 0.219125 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ho",
"Be",
"Ge",
"O"
],
"chemical_system": "Be-Ge-Ho-O",
"density": 6.66631300750072,
"density_atomic": 0.09046514238026658,
"volume": 265.2955532763876,
"volume_molar": 6.656863186802021,
"formula_full": "Ho4 Be4 Ge2 O14",
"formula_reduced": "Ho2Be2GeO7",
"formula_anonymous": "AB2C2D7",
"energy": -190.76438264,
"energy_per_atom": -7.948515943333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.14638264,
"band_gap": 4.4313,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.012000Z",
"spacegroup": 113
},
{
"id": "mp-1025023",
"created_at": "2022-09-04T14:39:28.747277Z",
"structure_string": "Tb2 C2 Br2\n1.0\n1.906664 3.538814 0.000000\n-1.906664 3.538814 0.000000\n0.000000 1.772376 10.415280\nTb C Br\n2 2 2\ndirect\n0.593299 0.593299 0.139894 Tb\n0.406701 0.406701 0.860106 Tb\n0.912389 0.912389 0.035021 C\n0.087611 0.087611 0.964979 C\n0.794943 0.794943 0.678921 Br\n0.205057 0.205057 0.321079 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tb",
"C",
"Br"
],
"chemical_system": "Br-C-Tb",
"density": 5.927111850837567,
"density_atomic": 0.04268923787689764,
"volume": 140.55064691719528,
"volume_molar": 14.106929660740166,
"formula_full": "Tb2 C2 Br2",
"formula_reduced": "TbCBr",
"formula_anonymous": "ABC",
"energy": -38.59656633,
"energy_per_atom": -6.432761055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.52856633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.008517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.750000Z",
"spacegroup": 12
},
{
"id": "mp-1522825",
"created_at": "2022-09-04T14:39:28.745588Z",
"structure_string": "Sr1 Ca1 Ce1 Ti1 O6\n1.0\n0.000000 -4.162594 -4.162594\n4.162594 -0.000000 -4.162594\n4.162594 -4.162594 -0.000000\nSr Ca Ce Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n-0.000000 0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Ti\n0.735682 0.264318 0.264318 O\n0.264318 0.735682 0.735682 O\n0.735682 0.264318 0.735682 O\n0.264318 0.735682 0.264318 O\n0.735682 0.735682 0.264318 O\n0.264318 0.264318 0.735682 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ce",
"Ti",
"O"
],
"chemical_system": "Ca-Ce-O-Sr-Ti",
"density": 4.7389700735394875,
"density_atomic": 0.06932307882372149,
"volume": 144.25210434505578,
"volume_molar": 8.687064772921335,
"formula_full": "Sr1 Ca1 Ce1 Ti1 O6",
"formula_reduced": "SrCaCeTiO6",
"formula_anonymous": "ABCDE6",
"energy": -81.4736768,
"energy_per_atom": -8.14736768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.3516768,
"band_gap": 2.307,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.731000Z",
"spacegroup": 216
},
{
"id": "mp-30685",
"created_at": "2022-09-04T14:39:28.741899Z",
"structure_string": "Zr1 Ga3\n1.0\n-1.961382 1.961382 4.590821\n1.961382 -1.961382 4.590821\n1.961382 1.961382 -4.590821\nZr Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zr",
"Ga"
],
"chemical_system": "Ga-Zr",
"density": 7.060967035497371,
"density_atomic": 0.05662200837460238,
"volume": 70.64390887614978,
"volume_molar": 10.635689077219686,
"formula_full": "Zr1 Ga3",
"formula_reduced": "ZrGa3",
"formula_anonymous": "AB3",
"energy": -19.55663758,
"energy_per_atom": -4.889159395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.55663758,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028777,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.244000Z",
"spacegroup": 139
},
{
"id": "mp-1213268",
"created_at": "2022-09-04T14:39:28.735158Z",
"structure_string": "Cs4 Lu8 Cl28\n1.0\n6.962723 0.000000 0.000000\n0.000000 12.599084 0.000000\n0.000000 0.000000 13.501506\nCs Lu Cl\n4 8 28\ndirect\n0.250000 0.804178 0.042896 Cs\n0.750000 0.195822 0.957104 Cs\n0.750000 0.304178 0.457104 Cs\n0.250000 0.695822 0.542896 Cs\n0.250000 0.459462 0.237614 Lu\n0.750000 0.540538 0.762386 Lu\n0.750000 0.959462 0.262386 Lu\n0.250000 0.040538 0.737614 Lu\n0.250000 0.157657 0.250783 Lu\n0.750000 0.842343 0.749217 Lu\n0.750000 0.657657 0.249217 Lu\n0.250000 0.342343 0.750783 Lu\n0.013643 0.306712 0.176831 Cl\n0.986357 0.693288 0.823169 Cl\n0.986357 0.806712 0.323169 Cl\n0.513643 0.693288 0.823169 Cl\n0.013643 0.193288 0.676831 Cl\n0.486357 0.306712 0.176831 Cl\n0.486357 0.193288 0.676831 Cl\n0.513643 0.806712 0.323169 Cl\n0.007353 0.575014 0.124514 Cl\n0.992647 0.424986 0.875486 Cl\n0.992647 0.075014 0.375486 Cl\n0.507353 0.424986 0.875486 Cl\n0.007353 0.924986 0.624514 Cl\n0.492647 0.575014 0.124514 Cl\n0.492647 0.924986 0.624514 Cl\n0.507353 0.075014 0.375486 Cl\n0.010327 0.040062 0.136589 Cl\n0.989673 0.959938 0.863411 Cl\n0.989673 0.540062 0.363411 Cl\n0.510327 0.959938 0.863411 Cl\n0.010327 0.459938 0.636589 Cl\n0.489673 0.040062 0.136589 Cl\n0.489673 0.459938 0.636589 Cl\n0.510327 0.540062 0.363411 Cl\n0.250000 0.311558 0.389536 Cl\n0.750000 0.688442 0.610464 Cl\n0.750000 0.811558 0.110464 Cl\n0.250000 0.188442 0.889536 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cs",
"Lu",
"Cl"
],
"chemical_system": "Cl-Cs-Lu",
"density": 4.099513984320457,
"density_atomic": 0.0337722261091214,
"volume": 1184.4051935088924,
"volume_molar": 17.831636980463973,
"formula_full": "Cs4 Lu8 Cl28",
"formula_reduced": "CsLu2Cl7",
"formula_anonymous": "AB2C7",
"energy": -198.12110099,
"energy_per_atom": -4.95302752475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.92910099,
"band_gap": 4.658,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.692000Z",
"spacegroup": 62
}
]
}