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=11509",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=11507",
"results": [
{
"id": "mp-695946",
"created_at": "2022-09-04T14:41:34.631067Z",
"structure_string": "Ni1 H16 C4 S4 N8 Cl2\n1.0\n-4.848866 4.848866 4.519418\n4.848866 -4.848866 4.519418\n4.848866 4.848866 -4.519418\nNi H C S N Cl\n1 16 4 4 8 2\ndirect\n0.000432 0.000432 0.000000 Ni\n0.545635 0.886228 0.351644 H\n0.534584 0.193991 0.648356 H\n0.886228 0.534584 0.340593 H\n0.193991 0.545635 0.659407 H\n0.393565 0.621173 0.216236 H\n0.404937 0.177329 0.783764 H\n0.621173 0.404937 0.227608 H\n0.177329 0.393565 0.772392 H\n0.039543 0.459358 0.019921 H\n0.439438 0.019622 0.980079 H\n0.459358 0.439438 0.419815 H\n0.019622 0.039543 0.580185 H\n0.944743 0.613541 0.993126 H\n0.620415 0.951617 0.006874 H\n0.613541 0.620415 0.668799 H\n0.951617 0.944743 0.331201 H\n0.246716 0.769446 0.175152 C\n0.594294 0.071564 0.824848 C\n0.769446 0.594294 0.522730 C\n0.071564 0.246716 0.477270 C\n0.280407 0.001998 0.220392 S\n0.781606 0.060015 0.779608 S\n0.001998 0.781606 0.721591 S\n0.060015 0.280407 0.278409 S\n0.405718 0.757831 0.261280 N\n0.496551 0.144438 0.738720 N\n0.757831 0.496551 0.352112 N\n0.144438 0.405718 0.647888 N\n0.064787 0.600409 0.054156 N\n0.546253 0.010631 0.945844 N\n0.600409 0.546253 0.535622 N\n0.010631 0.064787 0.464378 N\n0.733500 0.733500 0.000000 Cl\n0.281281 0.281281 0.000000 Cl\n",
"nsites": 35,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Ni-S",
"density": 1.6958945641334642,
"density_atomic": 0.08234650611853206,
"volume": 425.03321209062517,
"volume_molar": 7.313170945384797,
"formula_full": "Ni1 H16 C4 S4 N8 Cl2",
"formula_reduced": "NiH16C4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy": -199.74791063,
"energy_per_atom": -5.707083160857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.61991063,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.095000Z",
"spacegroup": 79
},
{
"id": "mp-601267",
"created_at": "2022-09-04T14:41:34.636709Z",
"structure_string": "Nd4 Fe4 O12\n1.0\n4.523317 0.000000 0.000000\n0.000000 5.125559 0.000000\n0.000000 0.000000 12.148260\nNd Fe O\n4 4 12\ndirect\n0.533972 0.608312 0.250000 Nd\n0.966028 0.108312 0.250000 Nd\n0.033972 0.891688 0.750000 Nd\n0.466028 0.391688 0.750000 Nd\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.265747 0.239409 0.561365 O\n0.234253 0.739409 0.561365 O\n0.765747 0.260591 0.061365 O\n0.049146 0.533208 0.250000 O\n0.549146 0.966792 0.750000 O\n0.734253 0.760591 0.438635 O\n0.450854 0.033208 0.250000 O\n0.765747 0.260591 0.438635 O\n0.734253 0.760591 0.061365 O\n0.234253 0.739409 0.938635 O\n0.950854 0.466792 0.750000 O\n0.265747 0.239409 0.938635 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"Fe",
"O"
],
"chemical_system": "Fe-Nd-O",
"density": 5.850562257820356,
"density_atomic": 0.07100969637429669,
"volume": 281.6516760553194,
"volume_molar": 8.480730192475276,
"formula_full": "Nd4 Fe4 O12",
"formula_reduced": "NdFeO3",
"formula_anonymous": "ABC3",
"energy": -154.98235406,
"energy_per_atom": -7.7491177030000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.71435406,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0002389,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.081000Z",
"spacegroup": 62
},
{
"id": "mp-1203815",
"created_at": "2022-09-04T14:41:34.465380Z",
"structure_string": "Ba4 Os4 O36\n1.0\n7.956680 0.000000 0.000000\n0.000000 5.212971 0.000000\n0.000000 0.000000 17.252671\nBa Os O\n4 4 36\ndirect\n0.689920 0.250000 0.668757 Ba\n0.189920 0.250000 0.831243 Ba\n0.310080 0.750000 0.331243 Ba\n0.810080 0.750000 0.168757 Ba\n0.254745 0.250000 0.529349 Os\n0.754745 0.250000 0.970651 Os\n0.745255 0.750000 0.470651 Os\n0.245255 0.750000 0.029349 Os\n0.610854 0.250000 0.256883 O\n0.110854 0.250000 0.243117 O\n0.389146 0.750000 0.743117 O\n0.889146 0.750000 0.756883 O\n0.218517 0.998848 0.462592 O\n0.718517 0.501152 0.037408 O\n0.781483 0.498848 0.537408 O\n0.281483 0.001152 0.962592 O\n0.781483 0.001152 0.537408 O\n0.281483 0.498848 0.962592 O\n0.218517 0.501152 0.462592 O\n0.718517 0.998848 0.037408 O\n0.412127 0.018888 0.584757 O\n0.912127 0.481112 0.915243 O\n0.587873 0.518888 0.415243 O\n0.087873 0.981112 0.084757 O\n0.587873 0.981112 0.415243 O\n0.087873 0.518888 0.084757 O\n0.412127 0.481112 0.584757 O\n0.912127 0.018888 0.915243 O\n0.087476 0.250000 0.592270 O\n0.587476 0.250000 0.907730 O\n0.912524 0.750000 0.407730 O\n0.412524 0.750000 0.092270 O\n0.968034 0.970051 0.733758 O\n0.468034 0.529949 0.766242 O\n0.031966 0.470051 0.266242 O\n0.531966 0.029949 0.233758 O\n0.031966 0.029949 0.266242 O\n0.531966 0.470051 0.233758 O\n0.968034 0.529949 0.733758 O\n0.468034 0.970051 0.766242 O\n0.528495 0.250000 0.445424 O\n0.028495 0.250000 0.054576 O\n0.471505 0.750000 0.554576 O\n0.971505 0.750000 0.945424 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ba",
"Os",
"O"
],
"chemical_system": "Ba-O-Os",
"density": 4.376881311718041,
"density_atomic": 0.06148640974582026,
"volume": 715.6052887441691,
"volume_molar": 9.794263130495068,
"formula_full": "Ba4 Os4 O36",
"formula_reduced": "BaOsO9",
"formula_anonymous": "ABC9",
"energy": -263.88174889,
"energy_per_atom": -5.997312474772727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.88174889,
"band_gap": 0.4047,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9543716,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.172000Z",
"spacegroup": 62
},
{
"id": "mp-1199682",
"created_at": "2022-09-04T14:41:48.530895Z",
"structure_string": "Ca4 Si4 H8 O16\n1.0\n0.000000 0.000000 6.054106\n5.638261 0.000000 3.027053\n0.000000 9.966967 3.027053\nCa Si H O\n4 4 8 16\ndirect\n0.668276 0.824618 0.345564 Ca\n0.838458 0.175382 0.654436 Ca\n0.763840 0.324618 0.154436 Ca\n0.242894 0.675382 0.845564 Ca\n0.277480 0.820932 0.132085 Si\n0.230497 0.179068 0.867915 Si\n0.159565 0.320932 0.367915 Si\n0.848412 0.679068 0.632085 Si\n0.656207 0.094888 0.942146 H\n0.693240 0.905112 0.057854 H\n0.348352 0.594888 0.557854 H\n0.501095 0.405112 0.442146 H\n0.195393 0.507582 0.134456 H\n0.837431 0.492418 0.865544 H\n0.079849 0.007582 0.365544 H\n0.452975 0.992418 0.634456 H\n0.259302 0.000000 0.000000 O\n0.009302 0.500000 0.500000 O\n0.537635 0.755697 0.175933 O\n0.469265 0.244303 0.824067 O\n0.463568 0.255697 0.324067 O\n0.043332 0.744303 0.675933 O\n0.008229 0.935178 0.248760 O\n0.192166 0.064822 0.751240 O\n0.006989 0.435178 0.251240 O\n0.693407 0.564822 0.748760 O\n0.314972 0.571963 0.071045 O\n0.957980 0.428037 0.928955 O\n0.136017 0.071963 0.428955 O\n0.636934 0.928037 0.571045 O\n0.776869 0.000000 0.000000 O\n0.526869 0.500000 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ca",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-O-Si",
"density": 2.619563223458825,
"density_atomic": 0.0940571383665962,
"volume": 340.2187282721393,
"volume_molar": 6.402640846384419,
"formula_full": "Ca4 Si4 H8 O16",
"formula_reduced": "CaSi(HO2)2",
"formula_anonymous": "ABC2D4",
"energy": -219.86147939,
"energy_per_atom": -6.8706712309375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.86947939,
"band_gap": 5.1408,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0153027,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.162000Z",
"spacegroup": 43
},
{
"id": "mp-557843",
"created_at": "2022-09-04T14:41:47.344237Z",
"structure_string": "Ca8 Mn4 Sb4 O24\n1.0\n-0.198386 5.682612 0.000001\n0.000001 0.000002 7.718302\n11.183076 -0.363429 0.000002\nCa Mn Sb O\n8 4 4 24\ndirect\n0.560510 0.750000 0.260648 Ca\n0.560510 0.750000 0.760649 Ca\n0.439488 0.250000 0.239351 Ca\n0.439488 0.250000 0.739350 Ca\n0.038465 0.750000 0.003964 Ca\n0.038474 0.750000 0.503979 Ca\n0.961534 0.250000 0.496035 Ca\n0.961524 0.250000 0.996019 Ca\n0.000028 0.500005 0.750016 Mn\n0.000010 0.000000 0.750009 Mn\n0.999995 0.500004 0.249998 Mn\n0.999999 0.999985 0.250002 Mn\n0.500000 0.500002 0.999997 Sb\n0.499998 0.499999 0.500001 Sb\n0.500000 0.999999 0.999997 Sb\n0.499998 0.000002 0.500002 Sb\n0.540783 0.250000 0.447446 O\n0.540783 0.250000 0.947446 O\n0.459215 0.750000 0.052552 O\n0.459215 0.750000 0.552553 O\n0.963180 0.750000 0.208410 O\n0.963186 0.750000 0.708411 O\n0.036817 0.250000 0.291588 O\n0.036813 0.250000 0.791588 O\n0.702840 0.450965 0.151221 O\n0.702842 0.450964 0.651225 O\n0.297158 0.950966 0.348778 O\n0.297156 0.950964 0.848774 O\n0.702840 0.049035 0.151221 O\n0.702841 0.049036 0.651225 O\n0.297159 0.549035 0.348778 O\n0.297157 0.549036 0.848774 O\n0.220723 0.051274 0.090203 O\n0.220719 0.051275 0.590203 O\n0.779275 0.551274 0.409796 O\n0.779280 0.551275 0.909795 O\n0.220723 0.448726 0.090203 O\n0.220719 0.448726 0.590203 O\n0.779275 0.948726 0.409796 O\n0.779279 0.948726 0.909795 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Sb",
"O"
],
"chemical_system": "Ca-Mn-O-Sb",
"density": 4.783675549448614,
"density_atomic": 0.0816435629517353,
"volume": 489.93452213307427,
"volume_molar": 7.376136638671772,
"formula_full": "Ca8 Mn4 Sb4 O24",
"formula_reduced": "Ca2MnSbO6",
"formula_anonymous": "ABC2D6",
"energy": -291.90107017,
"energy_per_atom": -7.297526754250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.74107017,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.291000Z",
"spacegroup": 11
},
{
"id": "mp-25",
"created_at": "2022-09-04T14:41:34.480996Z",
"structure_string": "N8\n1.0\n5.855921 0.000000 0.000000\n0.000000 5.855921 0.000000\n0.000000 0.000000 5.855921\nN\n8\ndirect\n0.054869 0.054869 0.054869 N\n0.445131 0.945131 0.554869 N\n0.554869 0.445131 0.945131 N\n0.945131 0.554869 0.445131 N\n0.945131 0.945131 0.945131 N\n0.554869 0.054869 0.445131 N\n0.445131 0.554869 0.054869 N\n0.054869 0.445131 0.554869 N\n",
"nsites": 8,
"nelements": 1,
"elements": [
"N"
],
"chemical_system": "N",
"density": 0.926593573513627,
"density_atomic": 0.03983862672106081,
"volume": 200.81013474720945,
"volume_molar": 15.116336218528279,
"formula_full": "N8",
"formula_reduced": "N",
"formula_anonymous": "A",
"energy": -66.6919594,
"energy_per_atom": -8.336494925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.6919594,
"band_gap": 7.3685,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.13e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.430000Z",
"spacegroup": 205
},
{
"id": "mp-30004",
"created_at": "2022-09-04T14:41:47.349985Z",
"structure_string": "Rb4 Br2 O1\n1.0\n-2.767814 2.767814 8.768394\n2.767814 -2.767814 8.768394\n2.767814 2.767814 -8.768394\nRb Br O\n4 2 1\ndirect\n0.845154 0.845154 0.000000 Rb\n0.154846 0.154846 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.500000 Rb\n0.643295 0.643295 0.000000 Br\n0.356705 0.356705 0.000000 Br\n0.000000 0.000000 0.000000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Rb",
"Br",
"O"
],
"chemical_system": "Br-O-Rb",
"density": 3.199303630197876,
"density_atomic": 0.026052187131517746,
"volume": 268.6914524551166,
"volume_molar": 23.115682109907993,
"formula_full": "Rb4 Br2 O1",
"formula_reduced": "Rb4Br2O",
"formula_anonymous": "AB2C4",
"energy": -23.76477874,
"energy_per_atom": -3.3949683914285713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.00977874,
"band_gap": 0.5864,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014206,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.283000Z",
"spacegroup": 139
},
{
"id": "mp-1194038",
"created_at": "2022-09-04T14:41:34.499303Z",
"structure_string": "Na4 Ga8 Au16\n1.0\n7.528632 0.000000 0.000000\n0.000000 8.475060 0.000000\n0.000000 4.074234 8.446905\nNa Ga Au\n4 8 16\ndirect\n0.044895 0.211227 0.324525 Na\n0.544895 0.788773 0.175475 Na\n0.955105 0.788773 0.675475 Na\n0.455105 0.211227 0.824525 Na\n0.175353 0.516293 0.584950 Ga\n0.675353 0.483707 0.915050 Ga\n0.824647 0.483707 0.415050 Ga\n0.324647 0.516293 0.084950 Ga\n0.868563 0.996674 0.887927 Ga\n0.368563 0.003326 0.612073 Ga\n0.131437 0.003326 0.112073 Ga\n0.631437 0.996674 0.387927 Ga\n0.103037 0.175476 0.656545 Au\n0.603037 0.824524 0.843455 Au\n0.896963 0.824524 0.343455 Au\n0.396963 0.175476 0.156545 Au\n0.215708 0.855544 0.921571 Au\n0.715708 0.144456 0.578429 Au\n0.784292 0.144456 0.078429 Au\n0.284292 0.855544 0.421571 Au\n0.395436 0.365630 0.454577 Au\n0.895436 0.634370 0.045423 Au\n0.604564 0.634370 0.545423 Au\n0.104564 0.365630 0.954577 Au\n0.846185 0.371326 0.733860 Au\n0.346185 0.628674 0.766140 Au\n0.153815 0.628674 0.266140 Au\n0.653815 0.371326 0.233860 Au\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Ga",
"Au"
],
"chemical_system": "Au-Ga-Na",
"density": 11.711547714211235,
"density_atomic": 0.05195191619230926,
"volume": 538.9599085499179,
"volume_molar": 11.59175869030119,
"formula_full": "Na4 Ga8 Au16",
"formula_reduced": "Na(GaAu2)2",
"formula_anonymous": "AB2C4",
"energy": -89.86258714,
"energy_per_atom": -3.2093781121428573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.86258714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044877,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.151000Z",
"spacegroup": 14
},
{
"id": "mp-16722",
"created_at": "2022-09-04T14:41:34.510926Z",
"structure_string": "Al40 V4\n1.0\n0.000000 7.226520 7.226520\n7.226520 0.000000 7.226520\n7.226520 7.226520 0.000000\nAl V\n40 4\ndirect\n0.625000 0.625000 0.625000 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.140196 0.859804 0.140196 Al\n0.390196 0.109804 0.109804 Al\n0.109804 0.390196 0.390196 Al\n0.390196 0.109804 0.390196 Al\n0.109804 0.109804 0.390196 Al\n0.390196 0.390196 0.109804 Al\n0.140196 0.140196 0.859804 Al\n0.859804 0.140196 0.140196 Al\n0.140196 0.859804 0.859804 Al\n0.859804 0.859804 0.140196 Al\n0.109804 0.390196 0.109804 Al\n0.859804 0.140196 0.859804 Al\n0.827624 0.302389 0.302389 Al\n0.682403 0.947611 0.422376 Al\n0.947611 0.682403 0.947611 Al\n0.947611 0.947611 0.682403 Al\n0.682403 0.422376 0.947611 Al\n0.947611 0.422376 0.682403 Al\n0.947611 0.682403 0.422376 Al\n0.302389 0.827624 0.302389 Al\n0.302389 0.302389 0.827624 Al\n0.827624 0.567597 0.302389 Al\n0.827624 0.302389 0.567597 Al\n0.302389 0.567597 0.302389 Al\n0.567597 0.827624 0.302389 Al\n0.567597 0.302389 0.827624 Al\n0.302389 0.302389 0.567597 Al\n0.422376 0.682403 0.947611 Al\n0.422376 0.947611 0.682403 Al\n0.682403 0.947611 0.947611 Al\n0.422376 0.947611 0.947611 Al\n0.947611 0.422376 0.947611 Al\n0.947611 0.947611 0.422376 Al\n0.302389 0.827624 0.567597 Al\n0.302389 0.567597 0.827624 Al\n0.567597 0.302389 0.302389 Al\n0.125000 0.125000 0.125000 V\n0.625000 0.125000 0.125000 V\n0.125000 0.625000 0.125000 V\n0.125000 0.125000 0.625000 V\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Al",
"V"
],
"chemical_system": "Al-V",
"density": 2.822717753835249,
"density_atomic": 0.05829550299893937,
"volume": 754.7752011128636,
"volume_molar": 10.330369325588576,
"formula_full": "Al40 V4",
"formula_reduced": "Al10V",
"formula_anonymous": "AB10",
"energy": -190.24918074,
"energy_per_atom": -4.323845016818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.24918074,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0004447,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.259000Z",
"spacegroup": 227
},
{
"id": "mp-1195475",
"created_at": "2022-09-04T14:41:34.520959Z",
"structure_string": "K18 Sm6 Si12 O42\n1.0\n5.039377 -8.728456 0.000000\n5.039377 8.728456 0.000000\n0.000000 0.000000 14.640073\nK Sm Si O\n18 6 12 42\ndirect\n0.669125 0.669125 0.909383 K\n0.330875 0.000000 0.909383 K\n0.000000 0.330875 0.909383 K\n0.330875 0.330875 0.090617 K\n0.669125 0.000000 0.090617 K\n0.000000 0.669125 0.090617 K\n0.330875 0.330875 0.409383 K\n0.669125 0.000000 0.409383 K\n0.000000 0.669125 0.409383 K\n0.669125 0.669125 0.590617 K\n0.330875 0.000000 0.590617 K\n0.000000 0.330875 0.590617 K\n0.666667 0.333333 0.750000 K\n0.333333 0.666667 0.750000 K\n0.333333 0.666667 0.250000 K\n0.666667 0.333333 0.250000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.750000 Sm\n0.000000 0.000000 0.250000 Sm\n0.666667 0.333333 0.000000 Sm\n0.333333 0.666667 0.000000 Sm\n0.333333 0.666667 0.500000 Sm\n0.666667 0.333333 0.500000 Sm\n0.340497 0.340497 0.856735 Si\n0.659503 0.000000 0.856735 Si\n0.000000 0.659503 0.856735 Si\n0.659503 0.659503 0.143265 Si\n0.340497 0.000000 0.143265 Si\n0.000000 0.340497 0.143265 Si\n0.659503 0.659503 0.356735 Si\n0.340497 0.000000 0.356735 Si\n0.000000 0.340497 0.356735 Si\n0.340497 0.340497 0.643265 Si\n0.659503 0.000000 0.643265 Si\n0.000000 0.659503 0.643265 Si\n0.321739 0.846017 0.093544 O\n0.153983 0.475722 0.093544 O\n0.524278 0.678261 0.093544 O\n0.846017 0.321739 0.093544 O\n0.475722 0.153983 0.093544 O\n0.678261 0.524278 0.093544 O\n0.678261 0.153983 0.906456 O\n0.846017 0.524278 0.906456 O\n0.475722 0.321739 0.906456 O\n0.153983 0.678261 0.906456 O\n0.524278 0.846017 0.906456 O\n0.321739 0.475722 0.906456 O\n0.678261 0.153983 0.593544 O\n0.846017 0.524278 0.593544 O\n0.475722 0.321739 0.593544 O\n0.153983 0.678261 0.593544 O\n0.524278 0.846017 0.593544 O\n0.321739 0.475722 0.593544 O\n0.321739 0.846017 0.406456 O\n0.153983 0.475722 0.406456 O\n0.524278 0.678261 0.406456 O\n0.846017 0.321739 0.406456 O\n0.475722 0.153983 0.406456 O\n0.678261 0.524278 0.406456 O\n0.178004 0.178004 0.854449 O\n0.821996 0.000000 0.854449 O\n0.000000 0.821996 0.854449 O\n0.821996 0.821996 0.145551 O\n0.178004 0.000000 0.145551 O\n0.000000 0.178004 0.145551 O\n0.821996 0.821996 0.354449 O\n0.178004 0.000000 0.354449 O\n0.000000 0.178004 0.354449 O\n0.178004 0.178004 0.645551 O\n0.821996 0.000000 0.645551 O\n0.000000 0.821996 0.645551 O\n0.403344 0.403344 0.750000 O\n0.596656 0.000000 0.750000 O\n0.000000 0.596656 0.750000 O\n0.596656 0.596656 0.250000 O\n0.403344 0.000000 0.250000 O\n0.000000 0.403344 0.250000 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"K",
"Sm",
"Si",
"O"
],
"chemical_system": "K-O-Si-Sm",
"density": 3.3714885092535427,
"density_atomic": 0.06056295933544164,
"volume": 1287.9159284139232,
"volume_molar": 9.943603856352215,
"formula_full": "K18 Sm6 Si12 O42",
"formula_reduced": "K3SmSi2O7",
"formula_anonymous": "AB2C3D7",
"energy": -559.27062943,
"energy_per_atom": -7.17013627474359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.41662943,
"band_gap": 3.6153,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.313000Z",
"spacegroup": 193
},
{
"id": "mp-1102688",
"created_at": "2022-09-04T14:41:48.030303Z",
"structure_string": "Pr4 Sb4 Se4\n1.0\n18.492940 0.000000 0.000000\n0.000000 4.247853 0.000000\n0.000000 4.243310 4.267520\nPr Sb Se\n4 4 4\ndirect\n0.147466 0.475872 0.769169 Pr\n0.647466 0.524128 0.730831 Pr\n0.852534 0.524128 0.230831 Pr\n0.352534 0.475872 0.269169 Pr\n0.498344 0.975966 0.771953 Sb\n0.998344 0.024034 0.728047 Sb\n0.501656 0.024034 0.228047 Sb\n0.001656 0.975966 0.271953 Sb\n0.313673 0.476327 0.766407 Se\n0.813673 0.523673 0.733593 Se\n0.686327 0.523673 0.233593 Se\n0.186327 0.476327 0.266407 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"Sb",
"Se"
],
"chemical_system": "Pr-Sb-Se",
"density": 6.768790886584738,
"density_atomic": 0.03579564901269425,
"volume": 335.2362739880601,
"volume_molar": 16.823666915116867,
"formula_full": "Pr4 Sb4 Se4",
"formula_reduced": "PrSbSe",
"formula_anonymous": "ABC",
"energy": -68.88820741,
"energy_per_atom": -5.740683950833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.23220741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000864,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.768000Z",
"spacegroup": 14
},
{
"id": "mp-29009",
"created_at": "2022-09-04T14:41:34.544424Z",
"structure_string": "Li2 Mg1 Br4\n1.0\n3.930295 -5.569121 0.000000\n3.930295 5.569121 0.000000\n0.000000 0.000000 3.890538\nLi Mg Br\n2 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mg\n0.762085 0.762085 0.500000 Br\n0.237915 0.237915 0.500000 Br\n0.758630 0.241370 0.000000 Br\n0.241370 0.758630 0.000000 Br\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Br"
],
"chemical_system": "Br-Li-Mg",
"density": 3.488523196317015,
"density_atomic": 0.04110045029808123,
"volume": 170.31443571134778,
"volume_molar": 14.652250075910102,
"formula_full": "Li2 Mg1 Br4",
"formula_reduced": "Li2MgBr4",
"formula_anonymous": "AB2C4",
"energy": -24.79862277,
"energy_per_atom": -3.542660395714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.66262277,
"band_gap": 4.618,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.793000Z",
"spacegroup": 65
}
]
}