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{
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"results": [
{
"id": "mp-626015",
"created_at": "2022-09-04T14:42:44.439047Z",
"structure_string": "Ba2 H8 O12\n1.0\n6.377575 0.000000 0.000000\n-0.427819 6.698060 0.000000\n-1.262806 -1.320781 6.546589\nBa H O\n2 8 12\ndirect\n0.162348 0.766014 0.677170 Ba\n0.857100 0.175545 0.222611 Ba\n0.352386 0.981003 0.256162 H\n0.321917 0.317700 0.129078 H\n0.628057 0.741220 0.406300 H\n0.570676 0.957957 0.727897 H\n0.301567 0.341657 0.503241 H\n0.003336 0.246411 0.696188 H\n0.775943 0.108918 0.637247 H\n0.876361 0.695068 0.156389 H\n0.263887 0.030979 0.128040 O\n0.893766 0.764301 0.302539 O\n0.837830 0.822191 0.914369 O\n0.930041 0.114949 0.620262 O\n0.409263 0.201607 0.106447 O\n0.746753 0.639901 0.387019 O\n0.627925 0.867794 0.903543 O\n0.181043 0.414524 0.455240 O\n0.517990 0.045561 0.615445 O\n0.918279 0.473901 0.969825 O\n0.463604 0.888755 0.423255 O\n0.117496 0.470940 0.939324 O\n",
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"elements": [
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"density": 2.8187599099918383,
"density_atomic": 0.0786688852592468,
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"formula_full": "Ba2 H8 O12",
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"formula_anonymous": "AB4C6",
"energy": -118.60506828,
"energy_per_atom": -5.391139467272727,
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"band_gap": 0.1985,
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"updated_at": "2021-11-28T01:35:55.614000Z",
"spacegroup": 1
},
{
"id": "mp-1016282",
"created_at": "2022-09-04T14:42:44.444968Z",
"structure_string": "Mg7 Mn1\n1.0\n3.081603 -5.337493 0.000000\n3.081603 5.337493 0.000000\n0.000000 0.000000 4.906029\nMg Mn\n7 1\ndirect\n0.832498 0.664997 0.500000 Mg\n0.335003 0.167502 0.500000 Mg\n0.832498 0.167502 0.500000 Mg\n0.489795 0.510205 0.000000 Mg\n0.020411 0.510205 0.000000 Mg\n0.489795 0.979589 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.500000 Mn\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mg",
"Mn"
],
"chemical_system": "Mg-Mn",
"density": 2.315786247910669,
"density_atomic": 0.049569652411499535,
"volume": 161.38906792382713,
"volume_molar": 12.148846052031098,
"formula_full": "Mg7 Mn1",
"formula_reduced": "Mg7Mn",
"formula_anonymous": "AB7",
"energy": -19.44681872,
"energy_per_atom": -2.43085234,
"energy_above_hull": null,
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"energy_uncorrected": -19.44681872,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.081000Z",
"spacegroup": 187
},
{
"id": "mp-1079768",
"created_at": "2022-09-04T14:42:44.487850Z",
"structure_string": "Ti4 H2 Pd2\n1.0\n2.895111 0.000000 0.000000\n0.000000 2.895111 0.000000\n0.000000 0.000000 11.934325\nTi H Pd\n4 2 2\ndirect\n0.000000 0.000000 0.332268 Ti\n0.000000 0.000000 0.667732 Ti\n0.500000 0.500000 0.840645 Ti\n0.500000 0.500000 0.159355 Ti\n0.500000 0.500000 0.319444 H\n0.500000 0.500000 0.680556 H\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ti",
"H",
"Pd"
],
"chemical_system": "H-Pd-Ti",
"density": 6.7451738081895245,
"density_atomic": 0.07997636986065419,
"volume": 100.02954640150206,
"volume_molar": 7.529900107359961,
"formula_full": "Ti4 H2 Pd2",
"formula_reduced": "Ti2HPd",
"formula_anonymous": "ABC2",
"energy": -52.40108037,
"energy_per_atom": -6.55013504625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:57.612000Z",
"spacegroup": 123
},
{
"id": "mp-753281",
"created_at": "2022-09-04T14:42:44.440676Z",
"structure_string": "Li24 Ni4 O4 F24\n1.0\n-0.043130 -0.249417 7.168620\n0.002910 -6.727666 2.489985\n10.353803 2.519506 0.026864\nLi Ni O F\n24 4 4 24\ndirect\n0.858251 0.425316 0.134079 Li\n0.108254 0.675301 0.134055 Li\n0.358252 0.925315 0.134079 Li\n0.608245 0.175311 0.134055 Li\n0.141757 0.574693 0.865944 Li\n0.391762 0.824686 0.865923 Li\n0.641745 0.074702 0.865943 Li\n0.891754 0.324694 0.865923 Li\n0.962858 0.111763 0.297781 Li\n0.212895 0.361789 0.297779 Li\n0.462856 0.611759 0.297779 Li\n0.712896 0.861790 0.297780 Li\n0.037117 0.888208 0.702209 Li\n0.287145 0.138245 0.702211 Li\n0.537114 0.388207 0.702213 Li\n0.787143 0.638246 0.702211 Li\n0.821782 0.534995 0.426410 Li\n0.071777 0.784994 0.426407 Li\n0.321784 0.034993 0.426409 Li\n0.571776 0.284994 0.426407 Li\n0.178224 0.465011 0.573589 Li\n0.428230 0.715006 0.573584 Li\n0.678223 0.965013 0.573588 Li\n0.928227 0.215008 0.573585 Li\n0.500249 0.500227 0.000052 Ni\n0.749708 0.749810 0.000012 Ni\n0.000069 0.000191 0.000027 Ni\n0.249812 0.249671 0.000018 Ni\n0.999986 0.499977 0.999995 O\n0.250020 0.750024 0.999992 O\n0.499980 0.999978 0.999993 O\n0.750027 0.250022 0.999995 O\n0.106429 0.180829 0.148787 F\n0.356404 0.430846 0.148783 F\n0.606424 0.680836 0.148788 F\n0.856392 0.930836 0.148784 F\n0.893571 0.819160 0.851187 F\n0.143605 0.069169 0.851220 F\n0.393590 0.319167 0.851188 F\n0.643616 0.569163 0.851219 F\n0.963551 0.609771 0.292454 F\n0.213514 0.859840 0.292497 F\n0.463552 0.109768 0.292455 F\n0.713509 0.359843 0.292496 F\n0.036441 0.390225 0.707547 F\n0.286512 0.640175 0.707506 F\n0.536444 0.890223 0.707550 F\n0.786507 0.140179 0.707506 F\n0.071272 0.286303 0.429985 F\n0.321249 0.536332 0.429993 F\n0.571273 0.786300 0.429982 F\n0.821249 0.036333 0.429992 F\n0.928733 0.713702 0.570010 F\n0.178756 0.963678 0.570014 F\n0.428735 0.213700 0.570009 F\n0.678755 0.463680 0.570017 F\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 3.1016699654028645,
"density_atomic": 0.11353388194373505,
"volume": 493.24482737014483,
"volume_molar": 5.304267463508773,
"formula_full": "Li24 Ni4 O4 F24",
"formula_reduced": "Li6NiOF6",
"formula_anonymous": "ABC6D6",
"energy": -291.3680128,
"energy_per_atom": -5.203000228571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -267.3680128,
"band_gap": 1.941,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.157000Z",
"spacegroup": 71
},
{
"id": "mp-753973",
"created_at": "2022-09-04T14:42:44.451486Z",
"structure_string": "Li2 Sn2 P4 O14\n1.0\n8.950882 0.000000 0.000000\n0.000000 5.068981 0.000000\n0.000000 2.358015 6.797876\nLi Sn P O\n2 2 4 14\ndirect\n0.205871 0.797941 0.662141 Li\n0.705871 0.202059 0.337859 Li\n0.559320 0.785772 0.733666 Sn\n0.059320 0.214228 0.266334 Sn\n0.875124 0.603944 0.535576 P\n0.267796 0.788770 0.076751 P\n0.767796 0.211230 0.923249 P\n0.375124 0.396056 0.464424 P\n0.741657 0.949724 0.867355 O\n0.346127 0.852737 0.876231 O\n0.019481 0.777671 0.507296 O\n0.731867 0.783049 0.507448 O\n0.369269 0.587891 0.590719 O\n0.623263 0.374909 0.927038 O\n0.883570 0.411977 0.765803 O\n0.383570 0.588023 0.234197 O\n0.123263 0.625091 0.072962 O\n0.869269 0.412109 0.409281 O\n0.231867 0.216951 0.492552 O\n0.519481 0.222329 0.492704 O\n0.846127 0.147263 0.123769 O\n0.241657 0.050276 0.132645 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.2259151542601114,
"density_atomic": 0.07132847637004476,
"volume": 308.432215569365,
"volume_molar": 8.442828259442633,
"formula_full": "Li2 Sn2 P4 O14",
"formula_reduced": "LiSnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -157.15242372999998,
"energy_per_atom": -7.143291987727272,
"energy_above_hull": null,
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"energy_uncorrected": -147.53442373,
"band_gap": 0.0,
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"total_magnetization": 0.0006522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.698000Z",
"spacegroup": 4
},
{
"id": "mp-1080575",
"created_at": "2022-09-04T14:42:44.456358Z",
"structure_string": "Sr2 Zr2 O6\n1.0\n-2.946790 2.947838 4.134253\n2.946790 -2.947838 4.134253\n2.946790 2.947838 -4.134253\nSr Zr O\n2 2 6\ndirect\n0.237417 0.750000 0.487417 Sr\n0.762583 0.250000 0.512583 Sr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Zr\n0.663790 0.750000 0.913790 O\n0.336210 0.250000 0.086210 O\n0.201943 0.201943 0.500000 O\n0.798057 0.298057 0.000000 O\n0.201943 0.701943 0.000000 O\n0.798057 0.798057 0.500000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"Zr",
"O"
],
"chemical_system": "O-Sr-Zr",
"density": 5.244367312385535,
"density_atomic": 0.06961296919894702,
"volume": 143.65139305322523,
"volume_molar": 8.650889093366086,
"formula_full": "Sr2 Zr2 O6",
"formula_reduced": "SrZrO3",
"formula_anonymous": "ABC3",
"energy": -86.72668996,
"energy_per_atom": -8.672668996,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:55.667000Z",
"spacegroup": 74
},
{
"id": "mp-1252148",
"created_at": "2022-09-04T14:42:44.469601Z",
"structure_string": "Al2 Cu4 O8\n1.0\n-2.604033 2.604033 4.882801\n2.604033 -2.604033 4.882801\n2.604033 2.604033 -4.882801\nAl Cu O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.375000 0.125000 0.750000 Cu\n0.375000 0.625000 0.250000 Cu\n0.875000 0.625000 0.250000 Cu\n0.375000 0.625000 0.750000 Cu\n0.143363 0.651238 0.870389 O\n0.780849 0.272975 0.129611 O\n0.606637 0.598763 0.629611 O\n0.969151 0.977025 0.370389 O\n0.401238 0.030849 0.007874 O\n0.022975 0.393363 0.992126 O\n0.727025 0.856637 0.507874 O\n0.348763 0.219151 0.492126 O\n",
"nsites": 14,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Al-Cu-O",
"density": 5.468337373913772,
"density_atomic": 0.10570756097377684,
"volume": 132.4408573145777,
"volume_molar": 5.696982036596162,
"formula_full": "Al2 Cu4 O8",
"formula_reduced": "Al(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -86.13412389999999,
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"updated_at": "2021-11-28T01:35:57.606000Z",
"spacegroup": 88
},
{
"id": "mp-685863",
"created_at": "2022-09-04T14:42:44.490981Z",
"structure_string": "Li24 Si6 O24\n1.0\n5.282175 0.000000 0.000000\n-0.035318 5.533236 0.000000\n-0.047112 -0.670820 18.247132\nLi Si O\n24 6 24\ndirect\n0.185509 0.987492 0.904943 Li\n0.116190 0.897233 0.544766 Li\n0.189951 0.968504 0.234819 Li\n0.367968 0.843305 0.673485 Li\n0.483467 0.820371 0.417769 Li\n0.517277 0.685405 0.799110 Li\n0.464920 0.830559 0.094444 Li\n0.785096 0.168748 0.662904 Li\n0.655402 0.168541 0.983903 Li\n0.781883 0.157895 0.316488 Li\n0.791640 0.183913 0.838554 Li\n0.653488 0.153332 0.506334 Li\n0.758432 0.168487 0.169324 Li\n0.965897 0.864489 0.748846 Li\n0.820420 0.555906 0.423382 Li\n0.831489 0.592231 0.088978 Li\n0.023826 0.952140 0.058780 Li\n0.025062 0.910508 0.398356 Li\n0.067390 0.547134 0.844627 Li\n0.082011 0.492591 0.646454 Li\n0.145294 0.468427 0.965808 Li\n0.136974 0.411113 0.523901 Li\n0.088434 0.526243 0.311035 Li\n0.131239 0.465743 0.189382 Li\n0.317561 0.282321 0.403029 Si\n0.302761 0.292147 0.747883 Si\n0.331790 0.300807 0.077674 Si\n0.669959 0.683342 0.926856 Si\n0.652968 0.661032 0.577917 Si\n0.654588 0.670942 0.251291 Si\n0.163088 0.189813 0.820166 O\n0.180022 0.148269 0.674809 O\n0.241527 0.110411 0.472857 O\n0.179494 0.158345 0.330790 O\n0.207135 0.138953 0.142733 O\n0.259915 0.157306 0.999709 O\n0.194492 0.556311 0.417734 O\n0.219750 0.589080 0.742511 O\n0.199783 0.571413 0.080403 O\n0.366526 0.672392 0.905509 O\n0.345388 0.655516 0.251344 O\n0.340127 0.641406 0.580329 O\n0.610262 0.282708 0.752096 O\n0.625592 0.282246 0.405158 O\n0.638475 0.310802 0.083841 O\n0.805666 0.416695 0.923866 O\n0.800998 0.396931 0.574958 O\n0.807876 0.411141 0.244319 O\n0.738493 0.813784 0.653404 O\n0.747560 0.805070 0.503634 O\n0.754609 0.791241 0.332628 O\n0.729375 0.821606 0.006875 O\n0.805279 0.826083 0.856947 O\n0.746683 0.827577 0.180339 O\n",
"nsites": 54,
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"elements": [
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"O"
],
"chemical_system": "Li-O-Si",
"density": 2.2389339638318244,
"density_atomic": 0.10125282913378415,
"volume": 533.3184313166247,
"volume_molar": 5.947627154242789,
"formula_full": "Li24 Si6 O24",
"formula_reduced": "Li4SiO4",
"formula_anonymous": "AB4C4",
"energy": -339.33330867,
"energy_per_atom": -6.283950160555555,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -322.84530867,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.756000Z",
"spacegroup": 1
},
{
"id": "mp-1094967",
"created_at": "2022-09-04T14:42:44.502515Z",
"structure_string": "Mg1 Sb1\n1.0\n3.655308 0.000000 0.000000\n0.000000 3.655308 0.000000\n0.000000 0.000000 3.655308\nMg Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 2,
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"elements": [
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],
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"density": 4.96618998423802,
"density_atomic": 0.04095039213544489,
"volume": 48.83958115431297,
"volume_molar": 14.705941618535798,
"formula_full": "Mg1 Sb1",
"formula_reduced": "MgSb",
"formula_anonymous": "AB",
"energy": -6.13490414,
"energy_per_atom": -3.06745207,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:57.945000Z",
"spacegroup": 221
},
{
"id": "mp-1094135",
"created_at": "2022-09-04T14:42:44.502547Z",
"structure_string": "Li2 O4\n1.0\n2.937268 2.999807 0.000000\n-2.937268 2.999807 0.000000\n0.000000 2.722989 3.120302\nLi O\n2 4\ndirect\n0.251655 0.748345 0.500000 Li\n0.748345 0.251655 0.500000 Li\n0.209850 0.790150 0.000000 O\n0.790150 0.209850 0.000000 O\n0.790606 0.790606 0.007651 O\n0.209394 0.209394 0.992349 O\n",
"nsites": 6,
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"elements": [
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],
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"density": 2.351848252569968,
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"volume": 54.98744153661504,
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"formula_full": "Li2 O4",
"formula_reduced": "LiO2",
"formula_anonymous": "AB2",
"energy": -28.464393360000003,
"energy_per_atom": -4.74406556,
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"spacegroup": 12
},
{
"id": "mp-875",
"created_at": "2022-09-04T14:42:44.576322Z",
"structure_string": "Al1 Os1\n1.0\n3.017968 0.000000 0.000000\n0.000000 3.017968 0.000000\n0.000000 0.000000 3.017968\nAl Os\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Os\n",
"nsites": 2,
"nelements": 2,
"elements": [
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],
"chemical_system": "Al-Os",
"density": 13.121639371456048,
"density_atomic": 0.07275889654250073,
"volume": 27.488047442167268,
"volume_molar": 8.276844545714463,
"formula_full": "Al1 Os1",
"formula_reduced": "AlOs",
"formula_anonymous": "AB",
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"energy_per_atom": -7.887310035,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:57.188000Z",
"spacegroup": 221
},
{
"id": "mp-1195822",
"created_at": "2022-09-04T14:42:46.941237Z",
"structure_string": "Cs4 Nb8 P4 Se40\n1.0\n8.111033 0.000000 0.000000\n0.000000 13.794695 0.000000\n0.000000 2.167580 15.003273\nCs Nb P Se\n4 8 4 40\ndirect\n0.506252 0.450428 0.407030 Cs\n0.493748 0.950428 0.407030 Cs\n0.527935 0.206359 0.909149 Cs\n0.472065 0.706359 0.909149 Cs\n0.066733 0.058573 0.134957 Nb\n0.933267 0.558573 0.134957 Nb\n0.059184 0.818104 0.632101 Nb\n0.940816 0.318104 0.632101 Nb\n0.062677 0.112443 0.627700 Nb\n0.937323 0.612443 0.627700 Nb\n0.055562 0.352879 0.131168 Nb\n0.944438 0.852879 0.131168 Nb\n0.593490 0.457206 0.702617 P\n0.406510 0.957206 0.702617 P\n0.406202 0.203025 0.204489 P\n0.593798 0.703025 0.204489 P\n0.153163 0.228648 0.749002 Se\n0.846837 0.728648 0.749002 Se\n0.142122 0.469169 0.252301 Se\n0.857878 0.969169 0.252301 Se\n0.157721 0.950119 0.012861 Se\n0.842279 0.450119 0.012861 Se\n0.396663 0.094827 0.604139 Se\n0.603337 0.594827 0.604139 Se\n0.391733 0.341526 0.107302 Se\n0.608267 0.841526 0.107302 Se\n0.059970 0.985195 0.506421 Se\n0.940030 0.485195 0.506421 Se\n0.060692 0.226145 0.009442 Se\n0.939308 0.726145 0.009442 Se\n0.140583 0.712496 0.505785 Se\n0.859417 0.212496 0.505785 Se\n0.163005 0.469381 0.608373 Se\n0.836995 0.969381 0.608373 Se\n0.162124 0.706147 0.111692 Se\n0.837876 0.206147 0.111692 Se\n0.134996 0.261248 0.504002 Se\n0.865004 0.761248 0.504002 Se\n0.117814 0.499203 0.003535 Se\n0.882186 0.999203 0.003535 Se\n0.594893 0.320627 0.638555 Se\n0.405107 0.820627 0.638555 Se\n0.409897 0.067694 0.138894 Se\n0.590103 0.567694 0.138894 Se\n0.143113 0.190368 0.255852 Se\n0.856887 0.690368 0.255852 Se\n0.141919 0.949032 0.752661 Se\n0.858081 0.449032 0.752661 Se\n0.115372 0.663351 0.759034 Se\n0.884628 0.163351 0.759034 Se\n0.125640 0.902132 0.262487 Se\n0.874360 0.402132 0.262487 Se\n0.397935 0.458488 0.800470 Se\n0.602065 0.958487 0.800470 Se\n0.602308 0.205536 0.302099 Se\n0.397692 0.705536 0.302099 Se\n",
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"nelements": 4,
"elements": [
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"Nb",
"P",
"Se"
],
"chemical_system": "Cs-Nb-P-Se",
"density": 4.507854022195043,
"density_atomic": 0.033359055369363,
"volume": 1678.704608986934,
"volume_molar": 18.052491874607284,
"formula_full": "Cs4 Nb8 P4 Se40",
"formula_reduced": "CsNb2PSe10",
"formula_anonymous": "ABC2D10",
"energy": -297.84838352,
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"energy_uncorrected": -278.96838352,
"band_gap": 0.8597999999999999,
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"is_magnetic": false,
"total_magnetization": 0.0030777,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.659000Z",
"spacegroup": 7
}
]
}