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{
"id": "mp-1179978",
"created_at": "2022-09-04T14:45:36.842801Z",
"structure_string": "Pb2 C2 S2 Br4 N4\n1.0\n6.891701 0.000000 -2.474621\n0.000000 17.278547 0.000000\n-0.333312 0.000000 3.990951\nPb C S Br N\n2 2 2 4 4\ndirect\n0.865122 0.504455 0.752217 Pb\n0.134878 0.004455 0.247783 Pb\n0.544504 0.270291 0.026124 C\n0.455496 0.770291 0.973876 C\n0.095654 0.421456 0.429333 S\n0.904346 0.921456 0.570667 S\n0.917210 0.626088 0.290629 Br\n0.082790 0.126088 0.709371 Br\n0.380087 0.485879 0.561769 Br\n0.619913 0.985879 0.438231 Br\n0.420382 0.304290 0.109368 N\n0.579618 0.804290 0.890632 N\n0.671023 0.237540 0.947881 N\n0.328977 0.737540 0.052119 N\n",
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"volume": 460.9850702356561,
"volume_molar": 19.829407008697192,
"formula_full": "Pb2 C2 S2 Br4 N4",
"formula_reduced": "PbCS(BrN)2",
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"updated_at": "2021-11-28T01:37:04.476000Z",
"spacegroup": 4
},
{
"id": "mp-1235401",
"created_at": "2022-09-04T14:48:11.448081Z",
"structure_string": "Ba1 Li1 Ti2 Bi2 O1\n1.0\n4.155551 0.000000 0.000000\n0.000000 4.155551 0.000000\n0.000000 0.000000 9.313038\nBa Li Ti Bi O\n1 1 2 2 1\ndirect\n0.500000 0.500000 0.441486 Ba\n0.500000 0.500000 0.793564 Li\n0.000000 0.500000 0.012574 Ti\n0.500000 0.000000 0.012574 Ti\n0.000000 0.000000 0.237105 Bi\n0.000000 0.000000 0.760022 Bi\n0.500000 0.500000 0.999818 O\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "Ba-Bi-Li-O-Ti",
"density": 6.958826816693026,
"density_atomic": 0.04352606754555256,
"volume": 160.82316631692245,
"volume_molar": 13.835710643277112,
"formula_full": "Ba1 Li1 Ti2 Bi2 O1",
"formula_reduced": "BaLiTi2Bi2O",
"formula_anonymous": "ABCD2E2",
"energy": -40.39849702,
"energy_per_atom": -5.7712138600000005,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.080000Z",
"spacegroup": 99
},
{
"id": "mp-1235294",
"created_at": "2022-09-04T14:47:59.281684Z",
"structure_string": "Sr2 Li1 Cu1 Br1 O2\n1.0\n4.119258 0.076132 9.303844\n1.958257 3.713301 9.319758\n-0.026403 0.076132 10.174926\nSr Li Cu Br O\n2 1 1 1 2\ndirect\n0.221031 0.276601 0.221031 Sr\n0.751154 0.822883 0.751154 Sr\n0.340548 0.432265 0.340548 Li\n0.479827 0.543559 0.479827 Cu\n0.974369 0.070381 0.974369 Br\n0.409822 0.484093 0.409822 O\n0.545125 0.601468 0.545125 O\n",
"nsites": 7,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "Br-Cu-Li-O-Sr",
"density": 3.8693644489257624,
"density_atomic": 0.045609454692691655,
"volume": 153.4769500570605,
"volume_molar": 13.203711380844405,
"formula_full": "Sr2 Li1 Cu1 Br1 O2",
"formula_reduced": "Sr2LiCuBrO2",
"formula_anonymous": "ABCD2E2",
"energy": -34.137888520000004,
"energy_per_atom": -4.876841217142858,
"energy_above_hull": null,
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"energy_uncorrected": -32.76388852,
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"updated_at": "2021-11-28T01:38:23.200000Z",
"spacegroup": 8
},
{
"id": "mp-732271",
"created_at": "2022-09-04T14:47:30.053742Z",
"structure_string": "Sn4 C4 S4 N8 Cl8\n1.0\n15.397197 0.000000 0.000000\n0.000000 6.018967 0.000000\n0.000000 2.334373 8.329373\nSn C S N Cl\n4 4 4 8 8\ndirect\n0.755927 0.104748 0.128720 Sn\n0.255927 0.895252 0.371280 Sn\n0.244073 0.895252 0.871280 Sn\n0.744073 0.104748 0.628720 Sn\n0.551277 0.271847 0.302618 C\n0.051277 0.728153 0.197382 C\n0.448723 0.728153 0.697382 C\n0.948723 0.271847 0.802618 C\n0.604396 0.040245 0.383085 S\n0.104396 0.959755 0.116915 S\n0.395604 0.959755 0.616915 S\n0.895604 0.040245 0.883085 S\n0.481854 0.385135 0.210356 N\n0.981854 0.614865 0.289644 N\n0.518146 0.614865 0.789644 N\n0.018146 0.385135 0.710356 N\n0.536841 0.508935 0.266293 N\n0.036841 0.491065 0.233707 N\n0.463159 0.491065 0.733707 N\n0.963159 0.508935 0.766293 N\n0.637739 0.110723 0.918264 Cl\n0.137739 0.889277 0.581736 Cl\n0.362261 0.889277 0.081736 Cl\n0.862261 0.110723 0.418264 Cl\n0.763660 0.530252 0.053255 Cl\n0.263660 0.469748 0.446745 Cl\n0.236340 0.469748 0.946745 Cl\n0.736340 0.530252 0.553255 Cl\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-S-Sn",
"density": 2.2518804753524098,
"density_atomic": 0.03627288440832087,
"volume": 771.9264805303683,
"volume_molar": 16.602321150447423,
"formula_full": "Sn4 C4 S4 N8 Cl8",
"formula_reduced": "SnCS(NCl)2",
"formula_anonymous": "ABCD2E2",
"energy": -153.96564202000002,
"energy_per_atom": -5.498772929285715,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -144.15364202,
"band_gap": 0.6098,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.497000Z",
"spacegroup": 14
},
{
"id": "mp-1235402",
"created_at": "2022-09-04T14:44:18.499481Z",
"structure_string": "Ba1 Li1 Ti2 Bi2 O1\n1.0\n4.368005 0.000000 0.000000\n0.000000 4.368005 0.000000\n0.000000 0.000000 8.774188\nBa Li Ti Bi O\n1 1 2 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.268990 Bi\n0.000000 0.000000 0.731010 Bi\n0.500000 0.500000 0.000000 O\n",
"nsites": 7,
"nelements": 5,
"elements": [
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"Li",
"Ti",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Li-O-Ti",
"density": 6.685154482432186,
"density_atomic": 0.04181430192468499,
"volume": 167.4068363644632,
"volume_molar": 14.402107611044059,
"formula_full": "Ba1 Li1 Ti2 Bi2 O1",
"formula_reduced": "BaLiTi2Bi2O",
"formula_anonymous": "ABCD2E2",
"energy": -36.94055646,
"energy_per_atom": -5.277222351428572,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -36.25355646,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.134000Z",
"spacegroup": 123
},
{
"id": "mp-1193326",
"created_at": "2022-09-04T14:40:59.808501Z",
"structure_string": "Hg4 C4 N8 Cl8 O4\n1.0\n7.493632 0.000000 0.000000\n1.039134 10.314689 0.000000\n2.570977 2.684072 10.965572\nHg C N Cl O\n4 4 8 8 4\ndirect\n0.190120 0.419571 0.626593 Hg\n0.809880 0.580429 0.373407 Hg\n0.789357 0.843421 0.012909 Hg\n0.210643 0.156579 0.987091 Hg\n0.340881 0.792713 0.467281 C\n0.659119 0.207287 0.532719 C\n0.698105 0.259186 0.874410 C\n0.301895 0.740814 0.125590 C\n0.311754 0.911282 0.461756 N\n0.688246 0.088718 0.538244 N\n0.298462 0.032346 0.451891 N\n0.701538 0.967654 0.548109 N\n0.765872 0.339397 0.933162 N\n0.234128 0.660603 0.066838 N\n0.794553 0.372193 0.812342 N\n0.205447 0.627807 0.187658 N\n0.267047 0.484047 0.784960 Cl\n0.732953 0.515953 0.215040 Cl\n0.123195 0.334801 0.476493 Cl\n0.876805 0.665199 0.523507 Cl\n0.841705 0.939398 0.161710 Cl\n0.158295 0.060602 0.838290 Cl\n0.744430 0.741482 0.868501 Cl\n0.255570 0.258518 0.131499 Cl\n0.369500 0.677046 0.466291 O\n0.630500 0.322954 0.533709 O\n0.619853 0.163507 0.874037 O\n0.380147 0.836493 0.125963 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Hg-N-O",
"density": 2.566648877868379,
"density_atomic": 0.03303529890755408,
"volume": 847.578224684909,
"volume_molar": 18.229412050583672,
"formula_full": "Hg4 C4 N8 Cl8 O4",
"formula_reduced": "HgCN2Cl2O",
"formula_anonymous": "ABCD2E2",
"energy": -148.38103733,
"energy_per_atom": -5.299322761785715,
"energy_above_hull": null,
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"band_gap": 0.4939,
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"updated_at": "2021-11-28T01:35:11.253000Z",
"spacegroup": 2
},
{
"id": "mp-1226317",
"created_at": "2022-09-04T14:44:54.002002Z",
"structure_string": "Cr2 Ag2 Sn2 Se4 S4\n1.0\n-3.800529 3.889300 5.415622\n3.800529 -3.889300 5.415622\n3.800529 3.889300 -5.415622\nCr Ag Sn Se S\n2 2 2 4 4\ndirect\n0.370488 0.629711 0.259223 Cr\n0.370488 0.111266 0.740777 Cr\n0.758239 0.258239 0.500000 Ag\n0.993866 0.993866 0.000000 Ag\n0.887136 0.629763 0.257373 Sn\n0.372390 0.629763 0.742627 Sn\n0.605429 0.363157 0.757728 Se\n0.605429 0.847701 0.242272 Se\n0.163364 0.378141 0.785224 Se\n0.592917 0.378141 0.214776 Se\n0.145621 0.883503 0.737881 S\n0.145621 0.407740 0.262119 S\n0.581033 0.869505 0.711527 S\n0.157978 0.869505 0.288473 S\n",
"nsites": 14,
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"elements": [
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"Ag",
"Sn",
"Se",
"S"
],
"chemical_system": "Ag-Cr-S-Se-Sn",
"density": 5.19238862424471,
"density_atomic": 0.043722421445865245,
"volume": 320.201844660732,
"volume_molar": 13.773575572561304,
"formula_full": "Cr2 Ag2 Sn2 Se4 S4",
"formula_reduced": "CrAgSn(SeS)2",
"formula_anonymous": "ABCD2E2",
"energy": -73.31692495,
"energy_per_atom": -5.236923210714286,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:46.450000Z",
"spacegroup": 44
},
{
"id": "mp-1233009",
"created_at": "2022-09-04T14:44:58.875682Z",
"structure_string": "Ba1 Li1 Ti2 Bi2 O1\n1.0\n3.942674 0.000000 0.000000\n0.000000 4.915447 0.000000\n0.000000 0.000000 8.215633\nBa Li Ti Bi O\n1 1 2 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.257395 Bi\n0.000000 0.000000 0.742605 Bi\n0.500000 0.500000 0.000000 O\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "Ba-Bi-Li-O-Ti",
"density": 7.028938110467786,
"density_atomic": 0.04396459964139749,
"volume": 159.21900931877775,
"volume_molar": 13.69770408264902,
"formula_full": "Ba1 Li1 Ti2 Bi2 O1",
"formula_reduced": "BaLiTi2Bi2O",
"formula_anonymous": "ABCD2E2",
"energy": -37.56675865,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:51.601000Z",
"spacegroup": 47
},
{
"id": "mp-1212413",
"created_at": "2022-09-04T14:44:58.985144Z",
"structure_string": "Hg4 C4 N8 Cl8 O4\n1.0\n7.407414 0.000000 0.000000\n1.334749 9.223356 0.000000\n2.514567 2.586648 10.459738\nHg C N Cl O\n4 4 8 8 4\ndirect\n0.713419 0.158052 0.487213 Hg\n0.286581 0.841948 0.512787 Hg\n0.708434 0.404742 0.122097 Hg\n0.291566 0.595258 0.877903 Hg\n0.168866 0.206261 0.038488 C\n0.831134 0.793739 0.961512 C\n0.198417 0.258229 0.377023 C\n0.801583 0.741771 0.622977 C\n0.198713 0.054037 0.089656 N\n0.801287 0.945963 0.910344 N\n0.294352 0.379716 0.304899 N\n0.705648 0.620284 0.695101 N\n0.222799 0.103588 0.963490 N\n0.777201 0.896412 0.036510 N\n0.276223 0.346701 0.431137 N\n0.723777 0.653299 0.568863 N\n0.668057 0.048056 0.331387 Cl\n0.331943 0.951944 0.668613 Cl\n0.342457 0.703822 0.031173 Cl\n0.657543 0.296178 0.968827 Cl\n0.234396 0.500955 0.717910 Cl\n0.765604 0.499045 0.282090 Cl\n0.239051 0.732927 0.360550 Cl\n0.760949 0.267073 0.639450 Cl\n0.116047 0.152500 0.384859 O\n0.883953 0.847500 0.615141 O\n0.125637 0.331617 0.051917 O\n0.874363 0.668383 0.948083 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"N",
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],
"chemical_system": "C-Cl-Hg-N-O",
"density": 3.0441766826850882,
"density_atomic": 0.03918155206466282,
"volume": 714.6220229813899,
"volume_molar": 15.369837187821018,
"formula_full": "Hg4 C4 N8 Cl8 O4",
"formula_reduced": "HgCN2Cl2O",
"formula_anonymous": "ABCD2E2",
"energy": -148.10072626,
"energy_per_atom": -5.289311652142857,
"energy_above_hull": null,
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"band_gap": 1.4909,
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"total_magnetization": 1.21e-05,
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"updated_at": "2021-11-28T01:36:51.068000Z",
"spacegroup": 2
},
{
"id": "mp-1104285",
"created_at": "2022-09-04T14:41:45.415386Z",
"structure_string": "Rb2 Ni2 C4 N4 Cl2\n1.0\n-3.538588 3.538588 5.762975\n3.538588 -3.538588 5.762975\n3.538588 3.538588 -5.762975\nRb Ni C N Cl\n2 2 4 4 2\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.183046 0.183046 0.366091 C\n0.816954 0.816954 0.633909 C\n0.183046 0.816954 0.000000 C\n0.816954 0.183046 0.000000 C\n0.699767 0.699767 0.399534 N\n0.300233 0.300233 0.600466 N\n0.699767 0.300233 0.000000 N\n0.300233 0.699767 0.000000 N\n0.719502 0.719502 0.000000 Cl\n0.280498 0.280498 0.000000 Cl\n",
"nsites": 14,
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"elements": [
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"C",
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],
"chemical_system": "C-Cl-N-Ni-Rb",
"density": 2.6652797222075155,
"density_atomic": 0.048502185462565746,
"volume": 288.6467870773633,
"volume_molar": 12.416225583583076,
"formula_full": "Rb2 Ni2 C4 N4 Cl2",
"formula_reduced": "RbNiC2N2Cl",
"formula_anonymous": "ABCD2E2",
"energy": -94.29506724,
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"updated_at": "2021-11-28T01:35:23.969000Z",
"spacegroup": 139
},
{
"id": "mp-679669",
"created_at": "2022-09-04T14:40:09.661375Z",
"structure_string": "Na4 Zr8 S4 N8 Cl4\n1.0\n7.365226 0.000000 0.000000\n0.000000 6.405680 0.000000\n0.000000 2.088665 10.017997\nNa Zr S N Cl\n4 8 4 8 4\ndirect\n0.374956 0.240791 0.005136 Na\n0.125044 0.740791 0.005136 Na\n0.874956 0.259209 0.994864 Na\n0.625044 0.759209 0.994864 Na\n0.133396 0.972581 0.368361 Zr\n0.380976 0.054169 0.626056 Zr\n0.880976 0.445831 0.373944 Zr\n0.119024 0.554169 0.626056 Zr\n0.619024 0.945831 0.373944 Zr\n0.866604 0.027419 0.631639 Zr\n0.366604 0.472581 0.368361 Zr\n0.633396 0.527419 0.631639 Zr\n0.377281 0.853005 0.191463 S\n0.122719 0.353005 0.191463 S\n0.877281 0.646995 0.808537 S\n0.622719 0.146995 0.808537 S\n0.366678 0.401964 0.588017 N\n0.133322 0.901964 0.588017 N\n0.885133 0.373567 0.586973 N\n0.614867 0.873567 0.586973 N\n0.114867 0.626433 0.413027 N\n0.866678 0.098036 0.411983 N\n0.633322 0.598036 0.411983 N\n0.385133 0.126433 0.413027 N\n0.371687 0.639798 0.827303 Cl\n0.128313 0.139798 0.827303 Cl\n0.871687 0.860202 0.172697 Cl\n0.628313 0.360202 0.172697 Cl\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Na",
"Zr",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-Na-S-Zr",
"density": 4.229595974463966,
"density_atomic": 0.05924146871960817,
"volume": 472.64189435486355,
"volume_molar": 10.165414345992993,
"formula_full": "Na4 Zr8 S4 N8 Cl4",
"formula_reduced": "NaZr2SN2Cl",
"formula_anonymous": "ABCD2E2",
"energy": -216.8255518,
"energy_per_atom": -7.7437697071428575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.4695518,
"band_gap": 1.889,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007388,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.287000Z",
"spacegroup": 14
},
{
"id": "mp-1192990",
"created_at": "2022-09-04T14:39:37.281351Z",
"structure_string": "C8 Se4 N4 Cl4 O8\n1.0\n13.550595 0.000000 0.000000\n0.000000 8.122312 0.000000\n0.000000 3.934088 7.127453\nC Se N Cl O\n8 4 4 4 8\ndirect\n0.629203 0.204349 0.432865 C\n0.129203 0.295651 0.567135 C\n0.370797 0.795651 0.567135 C\n0.870797 0.704349 0.432865 C\n0.654541 0.216539 0.598251 C\n0.154541 0.283461 0.401749 C\n0.345459 0.783461 0.401749 C\n0.845459 0.716539 0.598251 C\n0.554922 0.432365 0.210870 Se\n0.054922 0.067635 0.789130 Se\n0.445078 0.567635 0.789130 Se\n0.945078 0.932365 0.210870 Se\n0.675638 0.230749 0.730133 N\n0.175638 0.269251 0.269867 N\n0.324362 0.769251 0.269867 N\n0.824362 0.730749 0.730133 N\n0.866248 0.179793 0.199729 Cl\n0.366248 0.320207 0.800271 Cl\n0.133752 0.820207 0.800271 Cl\n0.633752 0.679793 0.199729 Cl\n0.636747 0.067161 0.412575 O\n0.136747 0.432839 0.587425 O\n0.363253 0.932839 0.587425 O\n0.863253 0.567161 0.412575 O\n0.446725 0.414507 0.310685 O\n0.946725 0.085493 0.689315 O\n0.553275 0.585493 0.689315 O\n0.053275 0.914507 0.310685 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"C",
"Se",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-O-Se",
"density": 1.5616782850505482,
"density_atomic": 0.035693212370869296,
"volume": 784.4628751558365,
"volume_molar": 16.87194948279555,
"formula_full": "C8 Se4 N4 Cl4 O8",
"formula_reduced": "C2SeNClO2",
"formula_anonymous": "ABCD2E2",
"energy": -177.50664153000002,
"energy_per_atom": -6.339522911785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.11064153,
"band_gap": 1.9036,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.043000Z",
"spacegroup": 14
}
]
}