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{
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"results": [
{
"id": "mp-571309",
"created_at": "2022-09-04T14:44:54.759404Z",
"structure_string": "Nd24 C12 I34\n1.0\n6.322230 10.122364 0.000000\n-6.322230 10.122364 0.000000\n0.000000 0.298585 19.353750\nNd C I\n24 12 34\ndirect\n0.019682 0.076777 0.152272 Nd\n0.192108 0.661950 0.711347 Nd\n0.709648 0.297047 0.020988 Nd\n0.807892 0.338050 0.288653 Nd\n0.897843 0.423256 0.116983 Nd\n0.576744 0.102157 0.383017 Nd\n0.358254 0.359469 0.050173 Nd\n0.641746 0.640531 0.949827 Nd\n0.423256 0.897843 0.616983 Nd\n0.548233 0.533833 0.627596 Nd\n0.533833 0.548233 0.127596 Nd\n0.076777 0.019682 0.652272 Nd\n0.359469 0.358254 0.550173 Nd\n0.338050 0.807892 0.788653 Nd\n0.102157 0.576744 0.883017 Nd\n0.702953 0.290352 0.479012 Nd\n0.297047 0.709648 0.520988 Nd\n0.980318 0.923223 0.847728 Nd\n0.640531 0.641746 0.449827 Nd\n0.451767 0.466167 0.372404 Nd\n0.923223 0.980318 0.347728 Nd\n0.661950 0.192108 0.211347 Nd\n0.290352 0.702953 0.979012 Nd\n0.466167 0.451767 0.872404 Nd\n0.468011 0.466711 0.511681 C\n0.533289 0.531989 0.988319 C\n0.256152 0.831246 0.652959 C\n0.531989 0.533289 0.488319 C\n0.366167 0.719807 0.649826 C\n0.280193 0.633833 0.850174 C\n0.168754 0.743848 0.847041 C\n0.466711 0.468011 0.011681 C\n0.743848 0.168754 0.347041 C\n0.831246 0.256152 0.152959 C\n0.633833 0.280193 0.350174 C\n0.719807 0.366167 0.149826 C\n0.095419 0.602528 0.048720 I\n0.787385 0.820121 0.398924 I\n0.602462 0.105166 0.060115 I\n0.000000 0.000000 0.000000 I\n0.904581 0.397472 0.951280 I\n0.806666 0.283532 0.637503 I\n0.033884 0.501827 0.746257 I\n0.887965 0.906558 0.196907 I\n0.397472 0.904581 0.451280 I\n0.193334 0.716468 0.362497 I\n0.576173 0.625859 0.292017 I\n0.966116 0.498173 0.253743 I\n0.602528 0.095419 0.548720 I\n0.105166 0.602462 0.560115 I\n0.625859 0.576173 0.792017 I\n0.093442 0.112035 0.303093 I\n0.894834 0.397538 0.439885 I\n0.501827 0.033884 0.246257 I\n0.820121 0.787385 0.898924 I\n0.397538 0.894834 0.939885 I\n0.283532 0.806666 0.137503 I\n0.310104 0.291680 0.899788 I\n0.498173 0.966116 0.753743 I\n0.212615 0.179879 0.601076 I\n0.689896 0.708320 0.100212 I\n0.423827 0.374141 0.707983 I\n0.179879 0.212615 0.101076 I\n0.291680 0.310104 0.399788 I\n0.716468 0.193334 0.862497 I\n0.708320 0.689896 0.600212 I\n0.112035 0.093442 0.803093 I\n0.906558 0.887965 0.696907 I\n0.374141 0.423827 0.207983 I\n0.000000 0.000000 0.500000 I\n",
"nsites": 70,
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"elements": [
"Nd",
"C",
"I"
],
"chemical_system": "C-I-Nd",
"density": 5.309634917456577,
"density_atomic": 0.028258602199584513,
"volume": 2477.1218160617022,
"volume_molar": 21.310823222843432,
"formula_full": "Nd24 C12 I34",
"formula_reduced": "Nd12C6I17",
"formula_anonymous": "A6B12C17",
"energy": -370.24615048,
"energy_per_atom": -5.289230721142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -357.36015048,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.265000Z",
"spacegroup": 15
},
{
"id": "mp-1186720",
"created_at": "2022-09-04T14:41:28.636367Z",
"structure_string": "Pr6 Ho2\n1.0\n3.682911 -6.378989 0.000000\n3.682911 6.378989 0.000000\n0.000000 0.000000 6.025271\nPr Ho\n6 2\ndirect\n0.168052 0.336104 0.250000 Pr\n0.663896 0.831948 0.250000 Pr\n0.168052 0.831948 0.250000 Pr\n0.831948 0.663896 0.750000 Pr\n0.336104 0.168052 0.750000 Pr\n0.831948 0.168052 0.750000 Pr\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pr",
"Ho"
],
"chemical_system": "Ho-Pr",
"density": 6.893671626034047,
"density_atomic": 0.02825792896518159,
"volume": 283.10638086242324,
"volume_molar": 21.311330945096035,
"formula_full": "Pr6 Ho2",
"formula_reduced": "Pr3Ho",
"formula_anonymous": "AB3",
"energy": -37.61123933,
"energy_per_atom": -4.70140491625,
"energy_above_hull": null,
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"energy_uncorrected": -37.61123933,
"band_gap": 0.0,
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"total_magnetization": 0.001776,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.560000Z",
"spacegroup": 194
},
{
"id": "mp-1218986",
"created_at": "2022-09-04T14:40:22.407018Z",
"structure_string": "Sm1 Sb1 Te3\n1.0\n-2.201937 -3.813867 0.000000\n2.201937 -3.813867 0.000000\n0.000000 -2.542578 10.535644\nSm Sb Te\n1 1 3\ndirect\n0.602235 0.602235 0.193295 Sm\n0.399223 0.399223 0.802330 Sb\n0.214980 0.214980 0.355060 Te\n0.783960 0.783960 0.648120 Te\n0.999602 0.999602 0.001194 Te\n",
"nsites": 5,
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"elements": [
"Sm",
"Sb",
"Te"
],
"chemical_system": "Sb-Sm-Te",
"density": 6.145763368397908,
"density_atomic": 0.028255857276410883,
"volume": 176.95446119676572,
"volume_molar": 21.312893468737624,
"formula_full": "Sm1 Sb1 Te3",
"formula_reduced": "SmSbTe3",
"formula_anonymous": "ABC3",
"energy": -23.2537752,
"energy_per_atom": -4.65075504,
"energy_above_hull": null,
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"total_magnetization": 2.69e-05,
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"updated_at": "2021-11-28T01:35:05.738000Z",
"spacegroup": 160
},
{
"id": "mp-1111212",
"created_at": "2022-09-04T14:45:59.285299Z",
"structure_string": "K2 Rb1 In1 Cl6\n1.0\n0.000000 5.614313 5.614313\n5.614313 0.000000 5.614313\n5.614313 5.614313 0.000000\nK Rb In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 In\n0.773973 0.226027 0.226027 Cl\n0.226027 0.226027 0.773973 Cl\n0.226027 0.773973 0.773973 Cl\n0.226027 0.773973 0.226027 Cl\n0.773973 0.226027 0.773973 Cl\n0.773973 0.773973 0.226027 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"In",
"Cl"
],
"chemical_system": "Cl-In-K-Rb",
"density": 2.304559632975379,
"density_atomic": 0.02825401303498072,
"volume": 353.93202330653713,
"volume_molar": 21.314284638235673,
"formula_full": "K2 Rb1 In1 Cl6",
"formula_reduced": "K2RbInCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.38804762,
"energy_per_atom": -3.6388047620000004,
"energy_above_hull": null,
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"energy_uncorrected": -32.70404762,
"band_gap": 3.7137,
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"updated_at": "2021-11-28T01:37:20.296000Z",
"spacegroup": 225
},
{
"id": "mp-1208260",
"created_at": "2022-09-04T14:47:35.392511Z",
"structure_string": "Th2 Se2 O1\n1.0\n3.860545 0.000000 0.000000\n0.000000 3.860545 0.000000\n0.000000 0.000000 11.873922\nTh Se O\n2 2 1\ndirect\n0.500000 0.500000 0.178591 Th\n0.500000 0.500000 0.821409 Th\n0.500000 0.500000 0.597497 Se\n0.500000 0.500000 0.402503 Se\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Th",
"Se",
"O"
],
"chemical_system": "O-Se-Th",
"density": 5.986531839147362,
"density_atomic": 0.028253911102718868,
"volume": 176.9666500974745,
"volume_molar": 21.314361534253184,
"formula_full": "Th2 Se2 O1",
"formula_reduced": "Th2Se2O",
"formula_anonymous": "AB2C2",
"energy": -31.996319140000004,
"energy_per_atom": -6.3992638280000005,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:16.092000Z",
"spacegroup": 123
},
{
"id": "mp-1209491",
"created_at": "2022-09-04T14:42:38.978328Z",
"structure_string": "Rb8 Zr6 Be1 Br20\n1.0\n0.000000 8.524357 8.524357\n8.524357 0.000000 8.524357\n8.524357 8.524357 0.000000\nRb Zr Be Br\n8 6 1 20\ndirect\n0.360692 0.360692 0.360692 Rb\n0.639308 0.639308 0.639308 Rb\n0.360692 0.360692 0.917923 Rb\n0.360692 0.917923 0.360692 Rb\n0.639308 0.639308 0.082077 Rb\n0.639308 0.082077 0.639308 Rb\n0.917923 0.360692 0.360692 Rb\n0.082077 0.639308 0.639308 Rb\n0.859311 0.140689 0.140689 Zr\n0.140689 0.859311 0.859311 Zr\n0.140689 0.859311 0.140689 Zr\n0.859311 0.140689 0.859311 Zr\n0.140689 0.140689 0.859311 Zr\n0.859311 0.859311 0.140689 Zr\n0.000000 0.000000 0.000000 Be\n0.320588 0.000000 0.000000 Br\n0.679412 0.000000 0.000000 Br\n0.000000 0.320588 0.679412 Br\n0.000000 0.679412 0.320588 Br\n0.000000 0.320588 0.000000 Br\n0.679412 0.000000 0.320588 Br\n0.000000 0.679412 0.000000 Br\n0.320588 0.000000 0.679412 Br\n0.000000 0.000000 0.320588 Br\n0.000000 0.000000 0.679412 Br\n0.679412 0.320588 0.000000 Br\n0.320588 0.679412 0.000000 Br\n0.687806 0.312194 0.312194 Br\n0.312194 0.687806 0.687806 Br\n0.312194 0.687806 0.312194 Br\n0.687806 0.312194 0.687806 Br\n0.312194 0.312194 0.687806 Br\n0.687806 0.687806 0.312194 Br\n0.250000 0.250000 0.250000 Br\n0.750000 0.750000 0.750000 Br\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Rb",
"Zr",
"Be",
"Br"
],
"chemical_system": "Be-Br-Rb-Zr",
"density": 3.804292763489532,
"density_atomic": 0.028252257745581117,
"volume": 1238.8390448361347,
"volume_molar": 21.315608877106154,
"formula_full": "Rb8 Zr6 Be1 Br20",
"formula_reduced": "Rb8Zr6BeBr20",
"formula_anonymous": "AB6C8D20",
"energy": -160.06906279,
"energy_per_atom": -4.5734017940000005,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:53.250000Z",
"spacegroup": 225
},
{
"id": "mp-1194789",
"created_at": "2022-09-04T14:39:33.306360Z",
"structure_string": "Ir4 Se12 Br36\n1.0\n13.274313 0.000000 0.000000\n0.000000 8.941998 0.000000\n0.000000 7.669921 15.507008\nIr Se Br\n4 12 36\ndirect\n0.738500 0.704541 0.871586 Ir\n0.761500 0.704541 0.371586 Ir\n0.261500 0.295459 0.128414 Ir\n0.238500 0.295459 0.628414 Ir\n0.680796 0.681807 0.740199 Se\n0.819204 0.681807 0.240199 Se\n0.319204 0.318193 0.259801 Se\n0.180796 0.318193 0.759801 Se\n0.576393 0.713270 0.927473 Se\n0.923607 0.713270 0.427473 Se\n0.423607 0.286730 0.072527 Se\n0.076393 0.286730 0.572527 Se\n0.822990 0.741554 0.986901 Se\n0.677010 0.741554 0.486901 Se\n0.177010 0.258446 0.013099 Se\n0.322990 0.258446 0.513099 Se\n0.733659 0.398962 0.984072 Br\n0.766341 0.398962 0.484072 Br\n0.266341 0.601038 0.015928 Br\n0.233659 0.601038 0.515928 Br\n0.886354 0.642071 0.796247 Br\n0.613646 0.642071 0.296247 Br\n0.113646 0.357929 0.203753 Br\n0.386354 0.357929 0.703753 Br\n0.742990 0.995959 0.752621 Br\n0.757010 0.995959 0.252621 Br\n0.257010 0.004041 0.247379 Br\n0.242990 0.004041 0.747379 Br\n0.667014 0.399069 0.763145 Br\n0.832986 0.399069 0.263145 Br\n0.332986 0.600931 0.236855 Br\n0.167014 0.600931 0.736855 Br\n0.504598 0.753172 0.720173 Br\n0.995402 0.753172 0.220173 Br\n0.495402 0.246828 0.279827 Br\n0.004598 0.246828 0.779827 Br\n0.595477 0.662105 0.076105 Br\n0.904523 0.662105 0.576105 Br\n0.404523 0.337895 0.923895 Br\n0.095477 0.337895 0.423895 Br\n0.505577 0.983848 0.866329 Br\n0.994423 0.983848 0.366329 Br\n0.494423 0.016152 0.133671 Br\n0.005577 0.016152 0.633671 Br\n0.793412 0.019123 0.966633 Br\n0.706588 0.019123 0.466633 Br\n0.206588 0.980877 0.033367 Br\n0.293412 0.980877 0.533367 Br\n0.998582 0.744803 0.964437 Br\n0.501418 0.744803 0.464437 Br\n0.001418 0.255197 0.035563 Br\n0.498582 0.255197 0.535563 Br\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ir",
"Se",
"Br"
],
"chemical_system": "Br-Ir-Se",
"density": 4.143472682145065,
"density_atomic": 0.0282506672917692,
"volume": 1840.664486362421,
"volume_molar": 21.316808901553074,
"formula_full": "Ir4 Se12 Br36",
"formula_reduced": "Ir(SeBr3)3",
"formula_anonymous": "AB3C9",
"energy": -166.66720206,
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"updated_at": "2021-11-28T01:34:41.041000Z",
"spacegroup": 14
},
{
"id": "mp-1223843",
"created_at": "2022-09-04T14:39:22.950617Z",
"structure_string": "Ho1 Bi1 Te3\n1.0\n10.644755 -2.198715 0.000000\n10.644755 2.198715 0.000000\n10.190602 0.000000 3.781109\nHo Bi Te\n1 1 3\ndirect\n0.398260 0.398260 0.398260 Ho\n0.601224 0.601224 0.601224 Bi\n0.782311 0.782311 0.782311 Te\n0.214162 0.214162 0.214162 Te\n0.004043 0.004043 0.004043 Te\n",
"nsites": 5,
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"elements": [
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"Bi",
"Te"
],
"chemical_system": "Bi-Ho-Te",
"density": 7.099457794442885,
"density_atomic": 0.028249853637985364,
"volume": 176.99206743063942,
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"formula_full": "Ho1 Bi1 Te3",
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"formula_anonymous": "ABC3",
"energy": -23.125099,
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"updated_at": "2021-11-28T01:34:35.146000Z",
"spacegroup": 160
},
{
"id": "mp-1186777",
"created_at": "2022-09-04T14:46:14.833167Z",
"structure_string": "Sr1 Tb3\n1.0\n-2.602345 2.602345 5.227019\n2.602345 -2.602345 5.227019\n2.602345 2.602345 -5.227019\nSr Tb\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Sr-Tb",
"density": 6.61895227555418,
"density_atomic": 0.028249852068159886,
"volume": 141.59366181277665,
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"formula_full": "Sr1 Tb3",
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"spacegroup": 139
},
{
"id": "mp-1232369",
"created_at": "2022-09-04T14:48:00.030106Z",
"structure_string": "Mg2 Cd2 Te4\n1.0\n-3.280853 3.280853 6.577371\n3.280853 -3.280853 6.577371\n3.280853 3.280853 -6.577371\nMg Cd Te\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.631756 0.625000 0.506756 Te\n0.118244 0.125000 0.493244 Te\n0.875000 0.368244 0.993244 Te\n0.375000 0.881756 0.006756 Te\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.596065532930707,
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"volume": 283.1951912620465,
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"formula_full": "Mg2 Cd2 Te4",
"formula_reduced": "MgCdTe2",
"formula_anonymous": "ABC2",
"energy": -24.62005754,
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"spacegroup": 122
},
{
"id": "mp-1197143",
"created_at": "2022-09-04T14:44:11.611858Z",
"structure_string": "Cs11 Tl6 Cl29\n1.0\n3.871344 21.803555 0.000000\n-3.871344 21.803555 0.000000\n0.000000 0.190125 9.646063\nCs Tl Cl\n11 6 29\ndirect\n0.000000 0.000000 0.000000 Cs\n0.681213 0.681213 0.547198 Cs\n0.318787 0.318787 0.452802 Cs\n0.219496 0.219496 0.190862 Cs\n0.780504 0.780504 0.809138 Cs\n0.096362 0.096362 0.667737 Cs\n0.903638 0.903638 0.332263 Cs\n0.645932 0.645932 0.015009 Cs\n0.354068 0.354068 0.984991 Cs\n0.547799 0.547799 0.336372 Cs\n0.452201 0.452201 0.663628 Cs\n0.227672 0.227672 0.694987 Tl\n0.772328 0.772328 0.305013 Tl\n0.104326 0.104326 0.192650 Tl\n0.895674 0.895674 0.807350 Tl\n0.552202 0.552202 0.828181 Tl\n0.447798 0.447798 0.171819 Tl\n0.179575 0.179575 0.551256 Cl\n0.820425 0.820425 0.448744 Cl\n0.234887 0.709377 0.319220 Cl\n0.709377 0.234887 0.319220 Cl\n0.765113 0.290623 0.680780 Cl\n0.290623 0.765113 0.680780 Cl\n0.142592 0.142592 0.999043 Cl\n0.857408 0.857408 0.000957 Cl\n0.957212 0.464606 0.852147 Cl\n0.464606 0.957212 0.852147 Cl\n0.042788 0.535394 0.147853 Cl\n0.535394 0.042788 0.147853 Cl\n0.811757 0.334395 0.000185 Cl\n0.334395 0.811757 0.000185 Cl\n0.188243 0.665605 0.999815 Cl\n0.665605 0.188243 0.999815 Cl\n0.865891 0.384020 0.325235 Cl\n0.384020 0.865891 0.325235 Cl\n0.134109 0.615980 0.674765 Cl\n0.615980 0.134109 0.674765 Cl\n0.716807 0.716807 0.219395 Cl\n0.283193 0.283193 0.780605 Cl\n0.500000 0.500000 0.000000 Cl\n0.604944 0.604944 0.691618 Cl\n0.395056 0.395056 0.308382 Cl\n0.052490 0.052490 0.304472 Cl\n0.947510 0.947510 0.695528 Cl\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.500000 Cl\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Cs",
"Tl",
"Cl"
],
"chemical_system": "Cl-Cs-Tl",
"density": 3.7896753644142676,
"density_atomic": 0.028248062710270895,
"volume": 1628.4302563260228,
"volume_molar": 21.318774394430847,
"formula_full": "Cs11 Tl6 Cl29",
"formula_reduced": "Cs11Tl6Cl29",
"formula_anonymous": "A6B11C29",
"energy": -155.71910765,
"energy_per_atom": -3.3851979923913045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.91310765,
"band_gap": 1.6653,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0302829,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.693000Z",
"spacegroup": 12
},
{
"id": "mp-1235357",
"created_at": "2022-09-04T14:44:16.918671Z",
"structure_string": "Li1 P4 Br12 O4\n1.0\n6.809246 -0.246049 0.005502\n-0.393868 9.925785 0.013834\n0.008902 0.013963 11.015436\nLi P Br O\n1 4 12 4\ndirect\n0.512914 0.988793 0.245515 Li\n0.378453 0.310545 0.246406 P\n0.610731 0.689531 0.745382 P\n0.900094 0.187567 0.744861 P\n0.096662 0.810292 0.245080 P\n0.801145 0.655663 0.588188 Br\n0.886611 0.006596 0.245525 Br\n0.323832 0.840151 0.413835 Br\n0.707361 0.151501 0.903976 Br\n0.198340 0.348000 0.405416 Br\n0.798113 0.658216 0.904417 Br\n0.388858 0.517058 0.746305 Br\n0.704149 0.149424 0.588164 Br\n0.094032 0.021237 0.745226 Br\n0.199370 0.348516 0.087239 Br\n0.323975 0.842768 0.076147 Br\n0.619663 0.468182 0.246179 Br\n0.526847 0.822125 0.743852 O\n0.006822 0.322708 0.743403 O\n0.447871 0.172310 0.246530 O\n0.984573 0.676317 0.244752 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"P",
"Br",
"O"
],
"chemical_system": "Br-Li-O-P",
"density": 2.576877398788475,
"density_atomic": 0.028247366804323357,
"volume": 743.4321275137715,
"volume_molar": 21.319299606639053,
"formula_full": "Li1 P4 Br12 O4",
"formula_reduced": "LiP4(Br3O)4",
"formula_anonymous": "AB4C4D12",
"energy": -89.84188415000001,
"energy_per_atom": -4.27818495952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.68588415,
"band_gap": 0.4204,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0004795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.738000Z",
"spacegroup": 6
}
]
}