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_gap_direct&page=46",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=44",
"results": [
{
"id": "mp-1194807",
"created_at": "2022-09-04T14:39:50.029074Z",
"structure_string": "Na16 Ca8 C16 O48\n1.0\n8.847484 0.000000 0.000000\n0.000000 10.167121 0.000000\n0.000000 0.000000 12.360047\nNa Ca C O\n16 8 16 48\ndirect\n0.060399 0.394890 0.582526 Na\n0.439601 0.894890 0.417474 Na\n0.060399 0.894890 0.917474 Na\n0.439601 0.394890 0.082526 Na\n0.058137 0.850743 0.613074 Na\n0.441863 0.350743 0.386926 Na\n0.058137 0.350743 0.886926 Na\n0.441863 0.850743 0.113074 Na\n0.560399 0.105110 0.582526 Na\n0.939601 0.605110 0.417474 Na\n0.560399 0.605110 0.917474 Na\n0.939601 0.105110 0.082526 Na\n0.558137 0.649257 0.613074 Na\n0.941863 0.149257 0.386926 Na\n0.558137 0.149257 0.886926 Na\n0.941863 0.649257 0.113074 Na\n0.203101 0.121227 0.722962 Ca\n0.296899 0.621227 0.277038 Ca\n0.203101 0.621227 0.777038 Ca\n0.296899 0.121227 0.222962 Ca\n0.703101 0.378773 0.722962 Ca\n0.796899 0.878773 0.277038 Ca\n0.703101 0.878773 0.777038 Ca\n0.796899 0.378773 0.222962 Ca\n0.372227 0.373300 0.722174 C\n0.127773 0.873300 0.277826 C\n0.372227 0.873300 0.777826 C\n0.127773 0.373300 0.222174 C\n0.872227 0.126700 0.722174 C\n0.627773 0.626700 0.277826 C\n0.872227 0.626700 0.777826 C\n0.627773 0.126700 0.222174 C\n0.747222 0.885258 0.506069 C\n0.752778 0.385258 0.493931 C\n0.747222 0.385258 0.993931 C\n0.752778 0.885258 0.006069 C\n0.247222 0.614742 0.506069 C\n0.252778 0.114742 0.493931 C\n0.247222 0.114742 0.993931 C\n0.252778 0.614742 0.006069 C\n0.947970 0.018124 0.715688 O\n0.552030 0.518124 0.284312 O\n0.947970 0.518124 0.784312 O\n0.552030 0.018124 0.215688 O\n0.941510 0.239683 0.718023 O\n0.558490 0.739683 0.281977 O\n0.941510 0.739683 0.781977 O\n0.558490 0.239683 0.218023 O\n0.225481 0.377129 0.729232 O\n0.274519 0.877129 0.270768 O\n0.225481 0.877129 0.770768 O\n0.274519 0.377129 0.229232 O\n0.441510 0.260317 0.718023 O\n0.058490 0.760317 0.281977 O\n0.441510 0.760317 0.781977 O\n0.058490 0.260317 0.218023 O\n0.135085 0.181474 0.520823 O\n0.364915 0.681474 0.479177 O\n0.135085 0.681474 0.979177 O\n0.364915 0.181474 0.020823 O\n0.447970 0.481876 0.715688 O\n0.052030 0.981876 0.284312 O\n0.447970 0.981876 0.784312 O\n0.052030 0.481876 0.215688 O\n0.725481 0.122871 0.729232 O\n0.774519 0.622871 0.270768 O\n0.725481 0.622871 0.770768 O\n0.774519 0.122871 0.229232 O\n0.670805 0.859111 0.593095 O\n0.829195 0.359111 0.406905 O\n0.670805 0.359111 0.906905 O\n0.829195 0.859111 0.093095 O\n0.635085 0.318526 0.520823 O\n0.864915 0.818526 0.479177 O\n0.635085 0.818526 0.979177 O\n0.864915 0.318526 0.020823 O\n0.798243 0.482028 0.556032 O\n0.701757 0.982028 0.443968 O\n0.798243 0.982028 0.943968 O\n0.701757 0.482028 0.056032 O\n0.170805 0.640889 0.593095 O\n0.329195 0.140889 0.406905 O\n0.170805 0.140889 0.906905 O\n0.329195 0.640889 0.093095 O\n0.298243 0.017972 0.556032 O\n0.201757 0.517972 0.443968 O\n0.298243 0.517972 0.943968 O\n0.201757 0.017972 0.056032 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Na",
"Ca",
"C",
"O"
],
"chemical_system": "C-Ca-Na-O",
"density": 2.462221992993576,
"density_atomic": 0.07914887965830139,
"volume": 1111.8287508289484,
"volume_molar": 7.608624134666925,
"formula_full": "Na16 Ca8 C16 O48",
"formula_reduced": "Na2Ca(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -629.82746576,
"energy_per_atom": -7.157130292727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -596.85146576,
"band_gap": 4.4362,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.686000Z",
"spacegroup": 61
},
{
"id": "mp-1031185",
"created_at": "2022-09-04T14:39:58.035041Z",
"structure_string": "Li1 Mg6 B1 O7\n1.0\n8.471884 -0.000000 0.000000\n-0.000000 4.182368 0.000000\n0.000000 0.000000 4.182368\nLi Mg B O\n1 6 1 7\ndirect\n0.996549 0.000000 -0.000000 Li\n0.498880 0.000000 0.000000 Mg\n0.490833 0.500000 0.500000 Mg\n0.224661 0.000000 0.500000 Mg\n0.764976 0.000000 0.500000 Mg\n0.224661 0.500000 0.000000 Mg\n0.764976 0.500000 0.000000 Mg\n0.977484 0.500000 0.500000 B\n0.255225 -0.000000 0.000000 O\n0.741356 0.000000 -0.000000 O\n0.806592 0.500000 0.500000 O\n0.996934 0.000000 0.500000 O\n0.504970 -0.000000 0.500000 O\n0.996934 0.500000 0.000000 O\n0.504970 0.500000 0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Mg",
"B",
"O"
],
"chemical_system": "B-Li-Mg-O",
"density": 3.087939902284867,
"density_atomic": 0.10122010239797888,
"volume": 148.19190698921398,
"volume_molar": 5.949550155879162,
"formula_full": "Li1 Mg6 B1 O7",
"formula_reduced": "LiMg6BO7",
"formula_anonymous": "ABC6D7",
"energy": -88.41282737,
"energy_per_atom": -5.894188491333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.60382737,
"band_gap": 4.304,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.262000Z",
"spacegroup": 99
},
{
"id": "mp-773603",
"created_at": "2022-09-04T14:39:48.560145Z",
"structure_string": "Na12 V4 B8 O24\n1.0\n9.556497 0.000000 0.000000\n0.000000 5.542072 0.000000\n0.000000 4.898762 10.665277\nNa V B O\n12 4 8 24\ndirect\n0.963128 0.512695 0.339701 Na\n0.658528 0.456057 0.376527 Na\n0.981641 0.923905 0.886310 Na\n0.158528 0.543943 0.123473 Na\n0.481641 0.076095 0.613690 Na\n0.463128 0.487305 0.160299 Na\n0.536872 0.512695 0.839701 Na\n0.518359 0.923905 0.386310 Na\n0.841472 0.456057 0.876527 Na\n0.018359 0.076095 0.113690 Na\n0.341472 0.543943 0.623473 Na\n0.036872 0.487305 0.660299 Na\n0.316893 0.986458 0.877122 V\n0.816893 0.013542 0.622878 V\n0.183107 0.986458 0.377122 V\n0.683107 0.013542 0.122878 V\n0.309440 0.451920 0.381723 B\n0.649064 0.978959 0.865368 B\n0.809440 0.548080 0.118277 B\n0.149064 0.021041 0.634632 B\n0.850936 0.978959 0.365368 B\n0.190560 0.451920 0.881723 B\n0.350936 0.021041 0.134632 B\n0.690560 0.548080 0.618277 B\n0.327248 0.869795 0.067717 O\n0.696494 0.324874 0.591881 O\n0.931721 0.684403 0.109477 O\n0.256991 0.117541 0.681718 O\n0.010134 0.074421 0.659359 O\n0.686761 0.632915 0.155549 O\n0.186761 0.367085 0.344451 O\n0.510134 0.925579 0.840641 O\n0.756991 0.882459 0.818282 O\n0.431721 0.315597 0.390523 O\n0.827248 0.130205 0.432283 O\n0.196494 0.675126 0.908119 O\n0.803506 0.324874 0.091881 O\n0.172752 0.869795 0.567717 O\n0.568279 0.684403 0.609477 O\n0.243009 0.117541 0.181718 O\n0.489866 0.074421 0.159359 O\n0.813239 0.632915 0.655549 O\n0.313239 0.367085 0.844451 O\n0.989866 0.925579 0.340641 O\n0.743009 0.882459 0.318282 O\n0.068279 0.315597 0.890523 O\n0.303506 0.675126 0.408119 O\n0.672752 0.130205 0.932283 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"V",
"B",
"O"
],
"chemical_system": "B-Na-O-V",
"density": 2.7930780912670077,
"density_atomic": 0.08497637614196046,
"volume": 564.8628734156867,
"volume_molar": 7.0868411120985995,
"formula_full": "Na12 V4 B8 O24",
"formula_reduced": "Na3V(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -343.32145217,
"energy_per_atom": -7.152530253541666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.03345217,
"band_gap": 1.7706999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9997208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.607000Z",
"spacegroup": 14
},
{
"id": "mp-1207745",
"created_at": "2022-09-04T14:39:50.077292Z",
"structure_string": "W6 N2 O18\n1.0\n3.760981 -6.514210 0.000000\n3.760981 6.514210 0.000000\n0.000000 0.000000 7.709483\nW N O\n6 2 18\ndirect\n0.482158 0.000000 0.750000 W\n0.517842 0.000000 0.250000 W\n0.000000 0.482158 0.750000 W\n0.000000 0.517842 0.250000 W\n0.517842 0.517842 0.750000 W\n0.482158 0.482158 0.250000 W\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.215891 0.426069 0.750000 O\n0.784109 0.573931 0.250000 O\n0.573931 0.789822 0.750000 O\n0.426069 0.215891 0.750000 O\n0.426069 0.210178 0.250000 O\n0.573931 0.784109 0.250000 O\n0.210178 0.784109 0.750000 O\n0.789822 0.573931 0.750000 O\n0.789822 0.215891 0.250000 O\n0.210178 0.426069 0.250000 O\n0.784109 0.210178 0.750000 O\n0.215891 0.789822 0.250000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"W",
"N",
"O"
],
"chemical_system": "N-O-W",
"density": 6.237727317405466,
"density_atomic": 0.06882642356637175,
"volume": 377.7618922030328,
"volume_molar": 8.749751110040808,
"formula_full": "W6 N2 O18",
"formula_reduced": "W3NO9",
"formula_anonymous": "AB3C9",
"energy": -225.36898376,
"energy_per_atom": -8.668037836923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.37498376,
"band_gap": 1.2291,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9991741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.133000Z",
"spacegroup": 193
},
{
"id": "mp-557154",
"created_at": "2022-09-04T14:39:49.335860Z",
"structure_string": "Na16 Ga16 O32\n1.0\n5.398047 0.000000 0.000000\n0.000000 10.782527 0.000000\n0.000000 0.000000 14.909757\nNa Ga O\n16 16 32\ndirect\n0.280149 0.484222 0.436939 Na\n0.185376 0.726842 0.810456 Na\n0.219851 0.515778 0.936939 Na\n0.185376 0.773158 0.310456 Na\n0.280149 0.015778 0.936939 Na\n0.814624 0.273158 0.189544 Na\n0.780149 0.015778 0.563061 Na\n0.719851 0.515778 0.563061 Na\n0.780149 0.484222 0.063061 Na\n0.314624 0.273158 0.310456 Na\n0.719851 0.984222 0.063061 Na\n0.814624 0.226842 0.689544 Na\n0.685376 0.726842 0.689544 Na\n0.219851 0.984222 0.436939 Na\n0.685376 0.773158 0.189544 Na\n0.314624 0.226842 0.810456 Na\n0.195758 0.722603 0.562091 Ga\n0.195758 0.777397 0.062091 Ga\n0.803309 0.524590 0.312897 Ga\n0.695758 0.777397 0.437909 Ga\n0.696691 0.024590 0.312897 Ga\n0.196691 0.024590 0.187103 Ga\n0.695758 0.722603 0.937909 Ga\n0.804242 0.277397 0.437909 Ga\n0.696691 0.475410 0.812897 Ga\n0.803309 0.975410 0.812897 Ga\n0.196691 0.475410 0.687103 Ga\n0.303309 0.524590 0.187103 Ga\n0.304242 0.277397 0.062091 Ga\n0.303309 0.975410 0.687103 Ga\n0.304242 0.222603 0.562091 Ga\n0.804242 0.222603 0.937909 Ga\n0.276880 0.804680 0.668319 O\n0.133428 0.020533 0.791074 O\n0.366572 0.520533 0.791074 O\n0.866572 0.520533 0.708926 O\n0.792990 0.942836 0.417649 O\n0.633428 0.479467 0.208926 O\n0.207010 0.442836 0.082351 O\n0.352100 0.727729 0.956423 O\n0.792990 0.557164 0.917649 O\n0.366572 0.979467 0.291074 O\n0.852100 0.772271 0.043577 O\n0.647900 0.272271 0.043577 O\n0.647900 0.227729 0.543577 O\n0.223120 0.195320 0.168319 O\n0.707010 0.057164 0.917649 O\n0.707010 0.442836 0.417649 O\n0.852100 0.727729 0.543577 O\n0.633428 0.020533 0.708926 O\n0.276880 0.695320 0.168319 O\n0.776880 0.804680 0.831681 O\n0.723120 0.195320 0.331681 O\n0.207010 0.057164 0.582351 O\n0.352100 0.772271 0.456423 O\n0.147900 0.272271 0.456423 O\n0.292990 0.942836 0.082351 O\n0.147900 0.227729 0.956423 O\n0.133428 0.479467 0.291074 O\n0.776880 0.695320 0.331681 O\n0.866572 0.979467 0.208926 O\n0.723120 0.304680 0.831681 O\n0.223120 0.304680 0.668319 O\n0.292990 0.557164 0.582351 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Na",
"Ga",
"O"
],
"chemical_system": "Ga-Na-O",
"density": 3.8181065422167144,
"density_atomic": 0.07374833040622897,
"volume": 867.8162562795374,
"volume_molar": 8.165799451768136,
"formula_full": "Na16 Ga16 O32",
"formula_reduced": "NaGaO2",
"formula_anonymous": "ABC2",
"energy": -369.42944547,
"energy_per_atom": -5.77233508546875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.44544547,
"band_gap": 2.7387,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004541,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.938000Z",
"spacegroup": 61
},
{
"id": "mp-1517628",
"created_at": "2022-09-04T14:39:49.344371Z",
"structure_string": "Ba1 Ca1 Ce1 Zr1 O6\n1.0\n0.000000 -4.326130 -4.326130\n4.326130 -0.000000 -4.326130\n4.326130 -4.326130 0.000000\nBa Ca Ce Zr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n-0.000000 -0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Zr\n0.743289 0.256711 0.256711 O\n0.256711 0.743289 0.743289 O\n0.743289 0.256711 0.743289 O\n0.256711 0.743289 0.256711 O\n0.743289 0.743289 0.256711 O\n0.256711 0.256711 0.743289 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Ce",
"Zr",
"O"
],
"chemical_system": "Ba-Ca-Ce-O-Zr",
"density": 5.1759411798327255,
"density_atomic": 0.06175488351303245,
"volume": 161.9305135259408,
"volume_molar": 9.751683457922994,
"formula_full": "Ba1 Ca1 Ce1 Zr1 O6",
"formula_reduced": "BaCaCeZrO6",
"formula_anonymous": "ABCDE6",
"energy": -82.83218906,
"energy_per_atom": -8.283218906,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.71018906,
"band_gap": 2.4204000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.780000Z",
"spacegroup": 216
},
{
"id": "mp-1222564",
"created_at": "2022-09-04T14:39:57.706143Z",
"structure_string": "Li2 Co2 Cu2 F12\n1.0\n4.613329 0.000000 0.000000\n0.000000 4.613329 0.000000\n0.000000 0.000000 9.464458\nLi Co Cu F\n2 2 2 12\ndirect\n0.500000 0.500000 0.166065 Li\n0.000000 0.000000 0.666065 Li\n0.500000 0.500000 0.831380 Co\n0.000000 0.000000 0.331380 Co\n0.500000 0.500000 0.499088 Cu\n0.000000 0.000000 0.999088 Cu\n0.196705 0.803295 0.175997 F\n0.205316 0.794684 0.491220 F\n0.213981 0.786019 0.834517 F\n0.803295 0.196705 0.175997 F\n0.794684 0.205316 0.491220 F\n0.786019 0.213981 0.834517 F\n0.294684 0.294684 0.991220 F\n0.286019 0.286019 0.334517 F\n0.303295 0.303295 0.675997 F\n0.713981 0.713981 0.334517 F\n0.696705 0.696705 0.675997 F\n0.705316 0.705316 0.991220 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Co",
"Cu",
"F"
],
"chemical_system": "Co-Cu-F-Li",
"density": 4.01322955678721,
"density_atomic": 0.08936097566186296,
"volume": 201.43020895509258,
"volume_molar": 6.739117064687667,
"formula_full": "Li2 Co2 Cu2 F12",
"formula_reduced": "LiCoCuF6",
"formula_anonymous": "ABCD6",
"energy": -90.19636956,
"energy_per_atom": -5.01090942,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.37636956,
"band_gap": 0.062,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0177905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.198000Z",
"spacegroup": 102
},
{
"id": "mp-1031643",
"created_at": "2022-09-04T14:39:57.718193Z",
"structure_string": "Mg6 V1 C1 O8\n1.0\n8.926724 0.000000 0.000000\n0.000000 4.188776 0.000000\n0.000000 0.000000 4.188776\nMg V C O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.260084 0.000000 0.500000 Mg\n0.739916 0.000000 0.500000 Mg\n0.260084 0.500000 0.000000 Mg\n0.739916 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 C\n0.228932 0.000000 0.000000 O\n0.771068 0.000000 0.000000 O\n0.254233 0.500000 0.500000 O\n0.745767 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"V",
"C",
"O"
],
"chemical_system": "C-Mg-O-V",
"density": 3.570472207182704,
"density_atomic": 0.10215358260383373,
"volume": 156.62691011092875,
"volume_molar": 5.8951831218242505,
"formula_full": "Mg6 V1 C1 O8",
"formula_reduced": "Mg6VCO8",
"formula_anonymous": "ABC6D8",
"energy": -103.98832037,
"energy_per_atom": -6.499270023125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.79232037,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.955000Z",
"spacegroup": 123
},
{
"id": "mp-776064",
"created_at": "2022-09-04T14:39:57.781164Z",
"structure_string": "Li16 V8 P8 O32 F8\n1.0\n6.510645 0.000000 0.000000\n0.000000 10.752104 0.000000\n0.000000 0.000000 11.170775\nLi V P O F\n16 8 8 32 8\ndirect\n0.750000 0.026568 0.270711 Li\n0.250000 0.231231 0.084221 Li\n0.505896 0.239692 0.332069 Li\n0.994104 0.239692 0.332069 Li\n0.005896 0.260308 0.832069 Li\n0.494104 0.260308 0.832069 Li\n0.750000 0.268769 0.584221 Li\n0.250000 0.473432 0.770711 Li\n0.750000 0.526568 0.229289 Li\n0.250000 0.731231 0.415779 Li\n0.505896 0.739692 0.167931 Li\n0.994104 0.739692 0.167931 Li\n0.005896 0.760308 0.667931 Li\n0.494104 0.760308 0.667931 Li\n0.750000 0.768769 0.915779 Li\n0.250000 0.973432 0.729289 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.750000 0.020762 0.746128 P\n0.750000 0.245867 0.080070 P\n0.250000 0.254133 0.580070 P\n0.250000 0.479238 0.246128 P\n0.750000 0.520762 0.753872 P\n0.750000 0.745867 0.419930 P\n0.250000 0.754133 0.919930 P\n0.250000 0.979238 0.253872 P\n0.250000 0.028990 0.122292 O\n0.056070 0.034957 0.314865 O\n0.443930 0.034957 0.314865 O\n0.250000 0.110432 0.561652 O\n0.750000 0.165261 0.744620 O\n0.553695 0.195855 0.016688 O\n0.946305 0.195855 0.016688 O\n0.750000 0.215791 0.215694 O\n0.250000 0.284209 0.715694 O\n0.053695 0.304145 0.516688 O\n0.446305 0.304145 0.516688 O\n0.250000 0.334739 0.244620 O\n0.750000 0.389568 0.061652 O\n0.556070 0.465043 0.814865 O\n0.943930 0.465043 0.814865 O\n0.750000 0.471010 0.622292 O\n0.250000 0.528990 0.377708 O\n0.056070 0.534957 0.185135 O\n0.443930 0.534957 0.185135 O\n0.250000 0.610432 0.938348 O\n0.750000 0.665261 0.755380 O\n0.553695 0.695855 0.483312 O\n0.946305 0.695855 0.483312 O\n0.750000 0.715791 0.284306 O\n0.250000 0.784209 0.784306 O\n0.053695 0.804145 0.983312 O\n0.446305 0.804145 0.983312 O\n0.250000 0.834739 0.255380 O\n0.750000 0.889568 0.438348 O\n0.556070 0.965043 0.685135 O\n0.943930 0.965043 0.685135 O\n0.750000 0.971010 0.877708 O\n0.250000 0.052118 0.883352 F\n0.750000 0.128968 0.468718 F\n0.250000 0.371032 0.968718 F\n0.750000 0.447882 0.383352 F\n0.250000 0.552118 0.616648 F\n0.750000 0.628968 0.031282 F\n0.250000 0.871032 0.531282 F\n0.750000 0.947882 0.116648 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-O-P-V",
"density": 3.0373124036863803,
"density_atomic": 0.09207287831372359,
"volume": 781.9892385102976,
"volume_molar": 6.54062398210309,
"formula_full": "Li16 V8 P8 O32 F8",
"formula_reduced": "Li2VPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -511.33581697,
"energy_per_atom": -7.101886346805555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.05581697,
"band_gap": 2.4164000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.7029305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.835000Z",
"spacegroup": 62
},
{
"id": "mp-767589",
"created_at": "2022-09-04T14:39:57.782062Z",
"structure_string": "Li4 V4 F20\n1.0\n6.244201 0.000000 0.000000\n0.000000 6.384133 0.000000\n0.000000 0.000000 9.049623\nLi V F\n4 4 20\ndirect\n0.543509 0.778999 0.148213 Li\n0.043509 0.278999 0.351787 Li\n0.956491 0.778999 0.648213 Li\n0.456491 0.278999 0.851787 Li\n0.078961 0.000276 0.005566 V\n0.578961 0.500276 0.494434 V\n0.421039 0.000276 0.505566 V\n0.921039 0.500276 0.994434 V\n0.372984 0.000530 0.008431 F\n0.828752 0.192087 0.003582 F\n0.827093 0.807343 0.042984 F\n0.986373 0.473388 0.194253 F\n0.065751 0.041178 0.209485 F\n0.565751 0.541178 0.290515 F\n0.486373 0.973388 0.305747 F\n0.327093 0.307343 0.457016 F\n0.328752 0.692087 0.496418 F\n0.872984 0.500530 0.491569 F\n0.127016 0.000530 0.508431 F\n0.671248 0.192087 0.503582 F\n0.672907 0.807343 0.542984 F\n0.513627 0.473388 0.694253 F\n0.434249 0.041178 0.709485 F\n0.934249 0.541178 0.790515 F\n0.013627 0.973388 0.805747 F\n0.172907 0.307343 0.957016 F\n0.171248 0.692087 0.996418 F\n0.627016 0.500530 0.991569 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.8147180367697557,
"density_atomic": 0.07761555075731046,
"volume": 360.75244879149085,
"volume_molar": 7.75893580763232,
"formula_full": "Li4 V4 F20",
"formula_reduced": "LiVF5",
"formula_anonymous": "ABC5",
"energy": -166.82065813,
"energy_per_atom": -5.9578806475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.78065813,
"band_gap": 1.9594,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0002741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.218000Z",
"spacegroup": 33
},
{
"id": "mp-12459",
"created_at": "2022-09-04T14:39:49.361835Z",
"structure_string": "Ag6 P2 S8\n1.0\n6.616140 0.000000 0.000000\n0.000000 6.919241 0.000000\n0.000000 0.000000 7.758034\nAg P S\n6 2 8\ndirect\n0.924494 0.809917 0.265187 Ag\n0.424494 0.190083 0.234813 Ag\n0.424494 0.190083 0.765187 Ag\n0.924494 0.809917 0.734813 Ag\n0.392458 0.640607 0.500000 Ag\n0.892458 0.359393 0.000000 Ag\n0.404162 0.687673 0.000000 P\n0.904162 0.312327 0.500000 P\n0.303785 0.832899 0.780071 S\n0.803785 0.167101 0.719929 S\n0.783622 0.589252 0.500000 S\n0.283622 0.410748 0.000000 S\n0.803785 0.167101 0.280071 S\n0.303785 0.832899 0.219929 S\n0.716102 0.690689 0.000000 S\n0.216102 0.309311 0.500000 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ag",
"P",
"S"
],
"chemical_system": "Ag-P-S",
"density": 4.515086120942675,
"density_atomic": 0.04505107516413225,
"volume": 355.152456222366,
"volume_molar": 13.367363016442663,
"formula_full": "Ag6 P2 S8",
"formula_reduced": "Ag3PS4",
"formula_anonymous": "AB3C4",
"energy": -67.81103245,
"energy_per_atom": -4.238189528125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.78703245,
"band_gap": 0.9914,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004633,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.087000Z",
"spacegroup": 31
},
{
"id": "mp-1198032",
"created_at": "2022-09-04T14:40:14.553108Z",
"structure_string": "Cs4 Br8 F28\n1.0\n7.925172 0.000000 0.000000\n0.000000 8.336944 0.000000\n-7.792556 0.000000 12.346371\nCs Br F\n4 8 28\ndirect\n0.878563 0.918225 0.309163 Cs\n0.121437 0.418225 0.190837 Cs\n0.121437 0.081775 0.690837 Cs\n0.878563 0.581775 0.809163 Cs\n0.240162 0.922693 0.120694 Br\n0.759838 0.422693 0.379306 Br\n0.759838 0.077307 0.879306 Br\n0.240162 0.577307 0.620694 Br\n0.517734 0.722643 0.983004 Br\n0.482266 0.222643 0.516996 Br\n0.482266 0.277357 0.016996 Br\n0.517734 0.777357 0.483004 Br\n0.383160 0.108967 0.198011 F\n0.616840 0.608967 0.301989 F\n0.616840 0.891033 0.801989 F\n0.383160 0.391033 0.698011 F\n0.087702 0.735002 0.045118 F\n0.912298 0.235002 0.454882 F\n0.912298 0.264998 0.954882 F\n0.087702 0.764998 0.545118 F\n0.051560 0.972825 0.153326 F\n0.948440 0.472825 0.346674 F\n0.948440 0.027175 0.846674 F\n0.051560 0.527175 0.653326 F\n0.461834 0.878372 0.081984 F\n0.538166 0.378372 0.418016 F\n0.538166 0.121628 0.918016 F\n0.461834 0.621628 0.581984 F\n0.274547 0.774824 0.850373 F\n0.725453 0.274824 0.649627 F\n0.725453 0.225176 0.149627 F\n0.274547 0.725176 0.350373 F\n0.582839 0.589914 0.906329 F\n0.417161 0.089914 0.593671 F\n0.417161 0.410086 0.093671 F\n0.582839 0.910086 0.406329 F\n0.762853 0.660618 0.110106 F\n0.237147 0.160618 0.389894 F\n0.237147 0.339382 0.889894 F\n0.762853 0.839382 0.610106 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cs",
"Br",
"F"
],
"chemical_system": "Br-Cs-F",
"density": 3.4662521766540695,
"density_atomic": 0.04903487668466255,
"volume": 815.7459079021496,
"volume_molar": 12.281341704451853,
"formula_full": "Cs4 Br8 F28",
"formula_reduced": "CsBr2F7",
"formula_anonymous": "AB2C7",
"energy": -138.12306843,
"energy_per_atom": -3.4530767107499996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.18706843,
"band_gap": 2.5583,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0692833,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.568000Z",
"spacegroup": 14
}
]
}