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_magnetic&page=12192",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=12190",
"results": [
{
"id": "mp-1229125",
"created_at": "2022-09-04T14:45:38.210090Z",
"structure_string": "Ag2 Bi1 Sb1 Te4\n1.0\n-3.098125 3.098125 6.157258\n3.098125 -3.098125 6.157258\n3.098125 3.098125 -6.157258\nAg Bi Sb Te\n2 1 1 4\ndirect\n0.500000 0.500000 0.000000 Ag\n0.250000 0.750000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.750000 0.250000 0.500000 Sb\n0.000169 0.500169 0.500000 Te\n0.745664 0.745664 0.000000 Te\n0.499831 0.999831 0.500000 Te\n0.254336 0.254336 0.000000 Te\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ag",
"Bi",
"Sb",
"Te"
],
"chemical_system": "Ag-Bi-Sb-Te",
"density": 7.423833901652597,
"density_atomic": 0.03384112339304778,
"volume": 236.39877160944062,
"volume_molar": 17.79533347653929,
"formula_full": "Ag2 Bi1 Sb1 Te4",
"formula_reduced": "Ag2BiSbTe4",
"formula_anonymous": "ABC2D4",
"energy": -28.50121329,
"energy_per_atom": -3.56265166125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.81321329,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050468,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.714000Z",
"spacegroup": 119
},
{
"id": "mp-20150",
"created_at": "2022-09-04T14:45:30.856002Z",
"structure_string": "Li4 Ca8 Si12\n1.0\n4.367545 0.000000 0.000000\n0.000000 10.529984 0.000000\n0.000000 0.000000 11.233796\nLi Ca Si\n4 8 12\ndirect\n0.500000 0.861508 0.281715 Li\n0.500000 0.138492 0.718285 Li\n0.000000 0.361508 0.218285 Li\n0.000000 0.638492 0.781715 Li\n0.500000 0.550839 0.349344 Ca\n0.500000 0.449161 0.650656 Ca\n0.000000 0.050839 0.150656 Ca\n0.000000 0.949161 0.849344 Ca\n0.500000 0.821744 0.574377 Ca\n0.500000 0.178256 0.425623 Ca\n0.000000 0.321744 0.925623 Ca\n0.000000 0.678256 0.074377 Ca\n0.500000 0.891495 0.040305 Si\n0.500000 0.108505 0.959695 Si\n0.000000 0.391495 0.459695 Si\n0.000000 0.608505 0.540305 Si\n0.000000 0.965453 0.400954 Si\n0.000000 0.034547 0.599046 Si\n0.500000 0.465453 0.099046 Si\n0.500000 0.534547 0.900954 Si\n0.000000 0.255402 0.633274 Si\n0.000000 0.744598 0.366726 Si\n0.500000 0.755402 0.866726 Si\n0.500000 0.244598 0.133274 Si\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Ca",
"Si"
],
"chemical_system": "Ca-Li-Si",
"density": 2.2029793980714842,
"density_atomic": 0.04645362492561128,
"volume": 516.6442885443818,
"volume_molar": 12.963769285268013,
"formula_full": "Li4 Ca8 Si12",
"formula_reduced": "LiCa2Si3",
"formula_anonymous": "AB2C3",
"energy": -98.89462552,
"energy_per_atom": -4.120609396666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.74662552,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0137636,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.420000Z",
"spacegroup": 58
},
{
"id": "mp-1207828",
"created_at": "2022-09-04T14:45:35.595052Z",
"structure_string": "W12 Cl24\n1.0\n5.747334 -7.212625 0.000000\n5.747334 7.212625 0.000000\n0.000000 0.000000 11.516614\nW Cl\n12 24\ndirect\n0.870602 0.129398 0.000000 W\n0.129397 0.870602 0.000000 W\n0.629397 0.370602 0.500000 W\n0.370602 0.629397 0.500000 W\n0.434876 0.434876 0.351787 W\n0.565124 0.565124 0.648213 W\n0.065124 0.065124 0.851787 W\n0.934876 0.934876 0.148213 W\n0.148490 0.148490 0.064950 W\n0.851510 0.851510 0.935050 W\n0.351510 0.351510 0.564950 W\n0.648490 0.648490 0.435050 W\n0.704392 0.295608 0.000000 Cl\n0.295608 0.704392 0.000000 Cl\n0.795608 0.204392 0.500000 Cl\n0.204392 0.795608 0.500000 Cl\n0.957246 0.202887 0.203058 Cl\n0.042754 0.797113 0.796942 Cl\n0.542754 0.297113 0.703058 Cl\n0.702887 0.457246 0.296942 Cl\n0.457246 0.702887 0.296942 Cl\n0.297113 0.542754 0.703058 Cl\n0.797113 0.042754 0.796942 Cl\n0.202887 0.957246 0.203058 Cl\n0.353657 0.353657 0.146681 Cl\n0.646343 0.646343 0.853319 Cl\n0.146343 0.146343 0.646681 Cl\n0.853657 0.853657 0.353319 Cl\n0.919650 0.673646 0.079890 Cl\n0.080350 0.326354 0.920110 Cl\n0.580350 0.826354 0.579890 Cl\n0.173646 0.419650 0.420110 Cl\n0.419650 0.173646 0.420110 Cl\n0.826354 0.580350 0.579890 Cl\n0.326354 0.080350 0.920110 Cl\n0.673646 0.919650 0.079890 Cl\n",
"nsites": 36,
"nelements": 2,
"elements": [
"W",
"Cl"
],
"chemical_system": "Cl-W",
"density": 5.316466983167634,
"density_atomic": 0.03770404151145721,
"volume": 954.8048049188733,
"volume_molar": 15.9721359265161,
"formula_full": "W12 Cl24",
"formula_reduced": "WCl2",
"formula_anonymous": "AB2",
"energy": -240.70024851,
"energy_per_atom": -6.6861180141666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.96424851,
"band_gap": 2.8217000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001405,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.468000Z",
"spacegroup": 64
},
{
"id": "mp-1225677",
"created_at": "2022-09-04T14:45:38.503929Z",
"structure_string": "Cu1 Au1\n1.0\n4.336949 -1.443057 0.000000\n4.336949 1.443057 0.000000\n3.856793 0.000000 2.452894\nCu Au\n1 1\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Au\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cu",
"Au"
],
"chemical_system": "Au-Cu",
"density": 14.089682332451204,
"density_atomic": 0.06514084953730477,
"volume": 30.702700597336282,
"volume_molar": 9.24479923546476,
"formula_full": "Cu1 Au1",
"formula_reduced": "CuAu",
"formula_anonymous": "AB",
"energy": -7.32501877,
"energy_per_atom": -3.662509385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.32501877,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.076000Z",
"spacegroup": 166
},
{
"id": "mp-727450",
"created_at": "2022-09-04T14:45:30.905705Z",
"structure_string": "Na8 As16 O32\n1.0\n3.672079 11.575560 0.000000\n-3.672079 11.575560 0.000000\n0.000000 8.643367 13.428449\nNa As O\n8 16 32\ndirect\n0.064012 0.955566 0.609445 Na\n0.044434 0.935988 0.890555 Na\n0.935988 0.044434 0.390555 Na\n0.955566 0.064012 0.109445 Na\n0.485834 0.473039 0.619673 Na\n0.526961 0.514166 0.880327 Na\n0.514166 0.526961 0.380327 Na\n0.473039 0.485834 0.119673 Na\n0.616370 0.115111 0.346810 As\n0.884889 0.383630 0.153190 As\n0.383630 0.884889 0.653190 As\n0.115111 0.616370 0.846810 As\n0.380300 0.330996 0.529178 As\n0.669004 0.619700 0.970822 As\n0.619700 0.669004 0.470822 As\n0.330996 0.380300 0.029178 As\n0.750182 0.929733 0.650018 As\n0.070267 0.249818 0.849982 As\n0.249818 0.070267 0.349982 As\n0.929733 0.750182 0.150018 As\n0.685017 0.073200 0.813434 As\n0.926800 0.314983 0.686566 As\n0.314983 0.926800 0.186566 As\n0.073200 0.685017 0.313434 As\n0.664533 0.196283 0.225759 O\n0.803717 0.335467 0.274241 O\n0.335467 0.803717 0.774241 O\n0.196283 0.664533 0.725759 O\n0.554570 0.260091 0.410422 O\n0.739909 0.445430 0.089578 O\n0.445430 0.739909 0.589578 O\n0.260091 0.554570 0.910422 O\n0.383938 0.456759 0.543046 O\n0.543241 0.616062 0.956954 O\n0.616062 0.543241 0.456954 O\n0.456759 0.383938 0.043046 O\n0.527977 0.085617 0.618718 O\n0.914383 0.472023 0.881282 O\n0.472023 0.914383 0.381282 O\n0.085617 0.527977 0.118718 O\n0.864340 0.984646 0.568561 O\n0.015354 0.135660 0.931439 O\n0.135660 0.015354 0.431439 O\n0.984646 0.864340 0.068561 O\n0.688885 0.946262 0.775497 O\n0.053738 0.311115 0.724503 O\n0.311115 0.053738 0.224503 O\n0.946262 0.688885 0.275497 O\n0.736680 0.172341 0.702658 O\n0.827659 0.263320 0.797342 O\n0.263320 0.827659 0.297342 O\n0.172341 0.736680 0.202658 O\n0.888166 0.874824 0.875856 O\n0.125176 0.111834 0.624144 O\n0.111834 0.125176 0.124144 O\n0.874824 0.888166 0.375856 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Na",
"As",
"O"
],
"chemical_system": "As-Na-O",
"density": 2.755922289298523,
"density_atomic": 0.04905442065261243,
"volume": 1141.5892646367984,
"volume_molar": 12.27644864597802,
"formula_full": "Na8 As16 O32",
"formula_reduced": "Na(AsO2)2",
"formula_anonymous": "AB2C4",
"energy": -333.716365,
"energy_per_atom": -5.959220803571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.732365,
"band_gap": 0.3096,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001024,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.576000Z",
"spacegroup": 15
},
{
"id": "mp-1196029",
"created_at": "2022-09-04T14:45:30.922726Z",
"structure_string": "Rb12 V4 S8 O40\n1.0\n8.567738 0.000000 0.000000\n0.000000 11.809877 0.000000\n0.000000 4.120780 11.597498\nRb V S O\n12 4 8 40\ndirect\n0.283997 0.014474 0.049052 Rb\n0.283997 0.985526 0.450948 Rb\n0.716003 0.985526 0.950948 Rb\n0.716003 0.014474 0.549052 Rb\n0.852377 0.376089 0.643737 Rb\n0.852377 0.623911 0.856263 Rb\n0.147623 0.623911 0.356263 Rb\n0.147623 0.376089 0.143737 Rb\n0.691550 0.500000 0.250000 Rb\n0.308450 0.500000 0.750000 Rb\n0.884905 0.000000 0.250000 Rb\n0.115095 0.000000 0.750000 Rb\n0.670451 0.325760 0.023922 V\n0.670451 0.674240 0.476078 V\n0.329549 0.674240 0.976078 V\n0.329549 0.325760 0.523922 V\n0.510473 0.183145 0.212408 S\n0.510473 0.816855 0.287592 S\n0.489527 0.816855 0.787592 S\n0.489527 0.183145 0.712408 S\n0.978783 0.235361 0.934250 S\n0.978783 0.764639 0.565750 S\n0.021217 0.764639 0.065750 S\n0.021217 0.235361 0.434250 S\n0.347155 0.147239 0.210898 O\n0.347155 0.852761 0.289102 O\n0.652845 0.852761 0.789102 O\n0.652845 0.147239 0.710898 O\n0.028604 0.357828 0.867099 O\n0.028604 0.642172 0.632901 O\n0.971396 0.642172 0.132901 O\n0.971396 0.357828 0.367099 O\n0.796817 0.236596 0.947224 O\n0.796817 0.763404 0.552776 O\n0.203183 0.763404 0.052776 O\n0.203183 0.236596 0.447224 O\n0.582265 0.137517 0.326336 O\n0.582265 0.862483 0.173664 O\n0.417735 0.862483 0.673664 O\n0.417735 0.137517 0.826336 O\n0.566833 0.411164 0.914322 O\n0.566833 0.588836 0.585678 O\n0.433167 0.588836 0.085678 O\n0.433167 0.411164 0.414322 O\n0.046896 0.191890 0.051453 O\n0.046896 0.808110 0.448547 O\n0.953104 0.808110 0.948547 O\n0.953104 0.191890 0.551453 O\n0.474647 0.319997 0.659748 O\n0.474647 0.680003 0.840252 O\n0.525353 0.680003 0.340252 O\n0.525353 0.319997 0.159748 O\n0.808020 0.407835 0.057241 O\n0.808020 0.592165 0.442759 O\n0.191980 0.592165 0.942759 O\n0.191980 0.407835 0.557241 O\n0.607401 0.147832 0.123203 O\n0.607401 0.852168 0.376797 O\n0.392599 0.852168 0.876797 O\n0.392599 0.147832 0.623203 O\n0.005131 0.851802 0.626774 O\n0.005131 0.148198 0.873226 O\n0.994869 0.148198 0.373226 O\n0.994869 0.851802 0.126774 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"V",
"S",
"O"
],
"chemical_system": "O-Rb-S-V",
"density": 3.008230336806896,
"density_atomic": 0.05453861637590108,
"volume": 1173.4804484016872,
"volume_molar": 11.041975686535746,
"formula_full": "Rb12 V4 S8 O40",
"formula_reduced": "Rb3V(SO5)2",
"formula_anonymous": "AB2C3D10",
"energy": -421.93922984000005,
"energy_per_atom": -6.592800466250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.65922984,
"band_gap": 3.1651,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.749000Z",
"spacegroup": 13
},
{
"id": "mp-1195057",
"created_at": "2022-09-04T14:45:38.027760Z",
"structure_string": "K6 Ba6 Li4 Al8 B12 O40 F2\n1.0\n4.433827 -7.679613 0.000000\n4.433827 7.679613 0.000000\n0.000000 0.000000 16.689833\nK Ba Li Al B O F\n6 6 4 8 12 40 2\ndirect\n0.000000 0.294717 0.500000 K\n0.705283 0.705283 0.500000 K\n0.294717 0.000000 0.500000 K\n0.000000 0.294717 0.000000 K\n0.705283 0.705283 0.000000 K\n0.294717 0.000000 0.000000 K\n0.987842 0.303901 0.250000 Ba\n0.696099 0.683941 0.250000 Ba\n0.316059 0.012158 0.250000 Ba\n0.303901 0.987842 0.750000 Ba\n0.683941 0.696099 0.750000 Ba\n0.012158 0.316059 0.750000 Ba\n0.000000 0.000000 0.113364 Li\n0.000000 0.000000 0.386636 Li\n0.000000 0.000000 0.613364 Li\n0.000000 0.000000 0.886636 Li\n0.666667 0.333333 0.103406 Al\n0.666667 0.333333 0.396594 Al\n0.333333 0.666667 0.603406 Al\n0.333333 0.666667 0.896594 Al\n0.333333 0.666667 0.104071 Al\n0.333333 0.666667 0.395929 Al\n0.666667 0.333333 0.604071 Al\n0.666667 0.333333 0.895929 Al\n0.649624 0.994529 0.141778 B\n0.005471 0.655095 0.141778 B\n0.344905 0.350376 0.141778 B\n0.649624 0.994529 0.358222 B\n0.005471 0.655095 0.358222 B\n0.344905 0.350376 0.358222 B\n0.994529 0.649624 0.641778 B\n0.655095 0.005471 0.641778 B\n0.350376 0.344905 0.641778 B\n0.994529 0.649624 0.858222 B\n0.655095 0.005471 0.858222 B\n0.350376 0.344905 0.858222 B\n0.468302 0.882515 0.140474 O\n0.117485 0.585787 0.140474 O\n0.414213 0.531698 0.140474 O\n0.468302 0.882515 0.359526 O\n0.117485 0.585787 0.359526 O\n0.414213 0.531698 0.359526 O\n0.882515 0.468302 0.640474 O\n0.585787 0.117485 0.640474 O\n0.531698 0.414213 0.640474 O\n0.882515 0.468302 0.859526 O\n0.585787 0.117485 0.859526 O\n0.531698 0.414213 0.859526 O\n0.708191 0.173415 0.143504 O\n0.826585 0.534776 0.143504 O\n0.465224 0.291809 0.143504 O\n0.708191 0.173415 0.356496 O\n0.826585 0.534776 0.356496 O\n0.465224 0.291809 0.356496 O\n0.173415 0.708191 0.643504 O\n0.534776 0.826585 0.643504 O\n0.291809 0.465224 0.643504 O\n0.173415 0.708191 0.856496 O\n0.534776 0.826585 0.856496 O\n0.291809 0.465224 0.856496 O\n0.333333 0.666667 0.000041 O\n0.333333 0.666667 0.499959 O\n0.666667 0.333333 0.500041 O\n0.666667 0.333333 0.999959 O\n0.765778 0.938555 0.146386 O\n0.061445 0.827223 0.146386 O\n0.172777 0.234222 0.146386 O\n0.765778 0.938555 0.353614 O\n0.061445 0.827223 0.353614 O\n0.172777 0.234222 0.353614 O\n0.938555 0.765778 0.646386 O\n0.827223 0.061445 0.646386 O\n0.234222 0.172777 0.646386 O\n0.938555 0.765778 0.853614 O\n0.827223 0.061445 0.853614 O\n0.234222 0.172777 0.853614 O\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
"nsites": 78,
"nelements": 7,
"elements": [
"K",
"Ba",
"Li",
"Al",
"B",
"O",
"F"
],
"chemical_system": "Al-B-Ba-F-K-Li-O",
"density": 3.0825159248649654,
"density_atomic": 0.06862692459050024,
"volume": 1136.5801464283777,
"volume_molar": 8.775186701042438,
"formula_full": "K6 Ba6 Li4 Al8 B12 O40 F2",
"formula_reduced": "K3Ba3Li2Al4B6O20F",
"formula_anonymous": "AB2C3D3E4F6G20",
"energy": -577.47853531,
"energy_per_atom": -7.40357096551282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.07453531,
"band_gap": 4.1017,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2169532,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.415000Z",
"spacegroup": 190
},
{
"id": "mp-779589",
"created_at": "2022-09-04T14:45:30.858005Z",
"structure_string": "Na12 Sb20 O56\n1.0\n7.267470 0.000000 0.000000\n0.000000 7.589262 0.000000\n0.000000 0.000000 24.033403\nNa Sb O\n12 20 56\ndirect\n0.229333 0.867824 0.023802 Na\n0.579654 0.121299 0.132705 Na\n0.714373 0.548322 0.201360 Na\n0.214373 0.548322 0.298640 Na\n0.079654 0.121299 0.367295 Na\n0.729333 0.867824 0.476198 Na\n0.270667 0.867824 0.523802 Na\n0.920346 0.121299 0.632705 Na\n0.785627 0.548322 0.701360 Na\n0.285627 0.548322 0.798640 Na\n0.420346 0.121299 0.867295 Na\n0.770667 0.867824 0.976198 Na\n0.417780 0.483334 0.058593 Sb\n0.902504 0.483609 0.063177 Sb\n0.099411 0.215767 0.144049 Sb\n0.106505 0.750630 0.145013 Sb\n0.810375 0.983631 0.242518 Sb\n0.310375 0.983631 0.257482 Sb\n0.606505 0.750630 0.354987 Sb\n0.599411 0.215767 0.355951 Sb\n0.402504 0.483609 0.436823 Sb\n0.917780 0.483334 0.441407 Sb\n0.082220 0.483334 0.558593 Sb\n0.597496 0.483609 0.563177 Sb\n0.400589 0.215767 0.644049 Sb\n0.393495 0.750630 0.645013 Sb\n0.689625 0.983631 0.742518 Sb\n0.189625 0.983631 0.757482 Sb\n0.893495 0.750630 0.854987 Sb\n0.900589 0.215767 0.855951 Sb\n0.097496 0.483609 0.936823 Sb\n0.582220 0.483334 0.941407 Sb\n0.500000 0.661449 0.000000 O\n0.500000 0.311860 0.000000 O\n0.162222 0.488787 0.018067 O\n0.951250 0.232493 0.072518 O\n0.951642 0.736506 0.071255 O\n0.658950 0.474511 0.098872 O\n0.332747 0.685068 0.102002 O\n0.335134 0.294720 0.107840 O\n0.180208 0.983768 0.117702 O\n0.020513 0.486294 0.144803 O\n0.861242 0.165235 0.182226 O\n0.871199 0.804871 0.182791 O\n0.245352 0.754830 0.215158 O\n0.240999 0.202973 0.213298 O\n0.548005 0.980910 0.215807 O\n0.048005 0.980910 0.284193 O\n0.740999 0.202973 0.286702 O\n0.745352 0.754830 0.284842 O\n0.371199 0.804871 0.317209 O\n0.361242 0.165235 0.317774 O\n0.520513 0.486294 0.355197 O\n0.680208 0.983768 0.382298 O\n0.835134 0.294720 0.392160 O\n0.832747 0.685068 0.397998 O\n0.158950 0.474511 0.401128 O\n0.451642 0.736506 0.428745 O\n0.451250 0.232493 0.427482 O\n0.662222 0.488787 0.481933 O\n0.000000 0.661449 0.500000 O\n0.000000 0.311860 0.500000 O\n0.337778 0.488787 0.518067 O\n0.548750 0.232493 0.572518 O\n0.548358 0.736506 0.571255 O\n0.841050 0.474511 0.598872 O\n0.167253 0.685068 0.602002 O\n0.164866 0.294720 0.607840 O\n0.319792 0.983768 0.617702 O\n0.479487 0.486294 0.644803 O\n0.638758 0.165235 0.682226 O\n0.628801 0.804871 0.682791 O\n0.254648 0.754830 0.715158 O\n0.259001 0.202973 0.713298 O\n0.951995 0.980910 0.715807 O\n0.451995 0.980910 0.784193 O\n0.759001 0.202973 0.786702 O\n0.754648 0.754830 0.784842 O\n0.128801 0.804871 0.817209 O\n0.138758 0.165235 0.817774 O\n0.979487 0.486294 0.855197 O\n0.819792 0.983768 0.882298 O\n0.664866 0.294720 0.892160 O\n0.667253 0.685068 0.897998 O\n0.341050 0.474511 0.901128 O\n0.048358 0.736506 0.928745 O\n0.048750 0.232493 0.927482 O\n0.837778 0.488787 0.981933 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Na",
"Sb",
"O"
],
"chemical_system": "Na-O-Sb",
"density": 4.518584731777654,
"density_atomic": 0.06638723938891826,
"volume": 1325.5559473480603,
"volume_molar": 9.071232386574055,
"formula_full": "Na12 Sb20 O56",
"formula_reduced": "Na3Sb5O14",
"formula_anonymous": "A3B5C14",
"energy": -544.15147101,
"energy_per_atom": -6.183539443295455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -505.67947101,
"band_gap": 1.1817000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.615000Z",
"spacegroup": 32
},
{
"id": "mp-1217253",
"created_at": "2022-09-04T14:45:30.901599Z",
"structure_string": "Ti10 Cr1 Sb5\n1.0\n-5.259686 5.259686 2.627145\n5.259686 -5.259686 2.627145\n5.259686 5.259686 -2.627145\nTi Cr Sb\n10 1 5\ndirect\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.480597 0.339300 0.290802 Ti\n0.048499 0.189796 0.709198 Ti\n0.519403 0.810204 0.858703 Ti\n0.951501 0.660700 0.141297 Ti\n0.339300 0.048499 0.858703 Ti\n0.189796 0.480597 0.141297 Ti\n0.810204 0.951501 0.290802 Ti\n0.660700 0.519403 0.709198 Ti\n0.500000 0.500000 0.000000 Cr\n0.913470 0.413470 0.826941 Sb\n0.586530 0.086530 0.173059 Sb\n0.086530 0.913470 0.500000 Sb\n0.413470 0.586530 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ti",
"Cr",
"Sb"
],
"chemical_system": "Cr-Sb-Ti",
"density": 6.5085888244140655,
"density_atomic": 0.05503719759719693,
"volume": 290.71247626196157,
"volume_molar": 10.941946579610569,
"formula_full": "Ti10 Cr1 Sb5",
"formula_reduced": "Ti10CrSb5",
"formula_anonymous": "AB5C10",
"energy": -117.28438938,
"energy_per_atom": -7.33027433625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.32438938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0597639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.928000Z",
"spacegroup": 97
},
{
"id": "mp-1184971",
"created_at": "2022-09-04T14:45:38.132899Z",
"structure_string": "La1 Ag2 Hg1\n1.0\n0.000000 3.627357 3.627357\n3.627357 0.000000 3.627357\n3.627357 3.627357 0.000000\nLa Ag Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Ag",
"Hg"
],
"chemical_system": "Ag-Hg-La",
"density": 9.658786957290832,
"density_atomic": 0.041904348644654435,
"volume": 95.45548682595413,
"volume_molar": 14.371159449505534,
"formula_full": "La1 Ag2 Hg1",
"formula_reduced": "LaAg2Hg",
"formula_anonymous": "ABC2",
"energy": -12.00634246,
"energy_per_atom": -3.001585615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.00634246,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0887979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.198000Z",
"spacegroup": 225
},
{
"id": "mp-1193882",
"created_at": "2022-09-04T14:45:30.936528Z",
"structure_string": "Zn4 H4 N4 O16\n1.0\n0.000000 0.000000 -5.720037\n0.000000 -7.738628 0.000000\n-9.130820 0.000000 0.000000\nZn H N O\n4 4 4 16\ndirect\n0.149645 0.696807 0.639510 Zn\n0.649645 0.303193 0.360490 Zn\n0.649645 0.196807 0.860490 Zn\n0.149645 0.803193 0.139510 Zn\n0.895045 0.931214 0.600491 H\n0.395045 0.068786 0.399509 H\n0.395045 0.431214 0.899509 H\n0.895045 0.568786 0.100491 H\n0.418453 0.641025 0.378027 N\n0.918453 0.358975 0.621973 N\n0.918453 0.141025 0.121973 N\n0.418453 0.858975 0.878027 N\n0.419234 0.597333 0.512406 O\n0.919234 0.402667 0.487594 O\n0.919234 0.097333 0.987594 O\n0.419234 0.902667 0.012406 O\n0.308951 0.777235 0.339479 O\n0.808951 0.222765 0.660521 O\n0.808951 0.277235 0.160521 O\n0.308951 0.722765 0.839479 O\n0.523865 0.550433 0.284490 O\n0.023865 0.449567 0.715510 O\n0.023865 0.050433 0.215510 O\n0.523865 0.949567 0.784490 O\n0.902408 0.814451 0.561115 O\n0.402408 0.185549 0.438885 O\n0.402408 0.314451 0.938885 O\n0.902408 0.685549 0.061115 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zn",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Zn",
"density": 2.3733815855954314,
"density_atomic": 0.06927642079108919,
"volume": 404.17792490228584,
"volume_molar": 8.692915556593837,
"formula_full": "Zn4 H4 N4 O16",
"formula_reduced": "ZnHNO4",
"formula_anonymous": "ABCD4",
"energy": -160.51365549,
"energy_per_atom": -5.732630553214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.52165549,
"band_gap": 2.0012,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035955,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.588000Z",
"spacegroup": 33
},
{
"id": "mp-1030198",
"created_at": "2022-09-04T14:45:30.939129Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n1.702076 -2.948082 0.000000\n1.702076 2.948082 0.000000\n0.000000 0.000000 37.689407\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333333 0.666667 0.331786 Te\n0.333333 0.666667 0.707517 Te\n0.333333 0.666667 0.231877 Te\n0.333333 0.666667 0.607549 Te\n0.333333 0.666667 0.093867 Mo\n0.333333 0.666667 0.469666 Mo\n0.666667 0.333333 0.281828 W\n0.666667 0.333333 0.657553 W\n0.666667 0.333333 0.050238 Se\n0.666667 0.333333 0.137538 Se\n0.666667 0.333333 0.429786 S\n0.666667 0.333333 0.509543 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.672142922464244,
"density_atomic": 0.031725862587802134,
"volume": 378.24030684082095,
"volume_molar": 18.981803074175122,
"formula_full": "Te4 Mo2 W2 Se2 S2",
"formula_reduced": "Te2MoWSeS",
"formula_anonymous": "ABCDE2",
"energy": -83.48607859,
"energy_per_atom": -6.9571732158333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.84807859,
"band_gap": 1.7922999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0115448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.932000Z",
"spacegroup": 156
}
]
}