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=14",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12",
"results": [
{
"id": "mp-867173",
"created_at": "2022-09-04T14:39:05.512938Z",
"structure_string": "Sr1 In1 Hg2\n1.0\n0.000000 3.823966 3.823966\n3.823966 0.000000 3.823966\n3.823966 3.823966 0.000000\nSr In Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"In",
"Hg"
],
"chemical_system": "Hg-In-Sr",
"density": 8.96270737489626,
"density_atomic": 0.03576744591511047,
"volume": 111.83353738741918,
"volume_molar": 16.836932595894023,
"formula_full": "Sr1 In1 Hg2",
"formula_reduced": "SrInHg2",
"formula_anonymous": "ABC2",
"energy": -6.68346405,
"energy_per_atom": -1.6708660125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.68346405,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.738000Z",
"spacegroup": 225
},
{
"id": "mp-1213435",
"created_at": "2022-09-04T14:39:05.513391Z",
"structure_string": "Er12 Nb8 Al86\n1.0\n5.557773 -9.626345 0.000000\n5.557773 9.626345 0.000000\n0.000000 0.000000 17.706464\nEr Nb Al\n12 8 86\ndirect\n0.530289 0.000000 0.596153 Er\n0.469711 0.000000 0.403847 Er\n0.000000 0.530289 0.596153 Er\n0.469711 0.000000 0.096153 Er\n0.000000 0.530289 0.903847 Er\n0.000000 0.469711 0.403847 Er\n0.530289 0.000000 0.903847 Er\n0.000000 0.469711 0.096153 Er\n0.469711 0.469711 0.596153 Er\n0.530289 0.530289 0.403847 Er\n0.530289 0.530289 0.096153 Er\n0.469711 0.469711 0.903847 Er\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.725587 0.000000 0.750000 Nb\n0.274413 0.000000 0.250000 Nb\n0.000000 0.725587 0.750000 Nb\n0.000000 0.274413 0.250000 Nb\n0.274413 0.274413 0.750000 Nb\n0.725587 0.725587 0.250000 Nb\n0.149952 0.595545 0.750000 Al\n0.850048 0.404455 0.250000 Al\n0.404455 0.554407 0.750000 Al\n0.595545 0.149952 0.750000 Al\n0.595545 0.445593 0.250000 Al\n0.404455 0.850048 0.250000 Al\n0.445593 0.850048 0.750000 Al\n0.554407 0.404455 0.750000 Al\n0.554407 0.149952 0.250000 Al\n0.445593 0.595545 0.250000 Al\n0.850048 0.445593 0.750000 Al\n0.149952 0.554407 0.250000 Al\n0.159124 0.000000 0.115248 Al\n0.840876 0.000000 0.884752 Al\n0.000000 0.159124 0.115248 Al\n0.840876 0.000000 0.615248 Al\n0.000000 0.159124 0.384752 Al\n0.000000 0.840876 0.884752 Al\n0.159124 0.000000 0.384752 Al\n0.000000 0.840876 0.615248 Al\n0.840876 0.840876 0.115248 Al\n0.159124 0.159124 0.884752 Al\n0.159124 0.159124 0.615248 Al\n0.840876 0.840876 0.384752 Al\n0.247222 0.494443 0.500000 Al\n0.752778 0.505557 0.500000 Al\n0.505557 0.752778 0.500000 Al\n0.752778 0.505557 0.000000 Al\n0.494443 0.247222 0.000000 Al\n0.494443 0.247222 0.500000 Al\n0.247222 0.494443 0.000000 Al\n0.505557 0.752778 0.000000 Al\n0.247222 0.752778 0.500000 Al\n0.752778 0.247222 0.500000 Al\n0.752778 0.247222 0.000000 Al\n0.247222 0.752778 0.000000 Al\n0.147116 0.000000 0.750000 Al\n0.852884 0.000000 0.250000 Al\n0.000000 0.147116 0.750000 Al\n0.000000 0.852884 0.250000 Al\n0.852884 0.852884 0.750000 Al\n0.147116 0.147116 0.250000 Al\n0.333333 0.666667 0.626263 Al\n0.666667 0.333333 0.373737 Al\n0.666667 0.333333 0.126263 Al\n0.666667 0.333333 0.873737 Al\n0.333333 0.666667 0.873737 Al\n0.333333 0.666667 0.126263 Al\n0.333333 0.666667 0.373737 Al\n0.666667 0.333333 0.626263 Al\n0.256909 0.000000 0.530285 Al\n0.743091 0.000000 0.469715 Al\n0.000000 0.256909 0.530285 Al\n0.743091 0.000000 0.030285 Al\n0.000000 0.256909 0.969715 Al\n0.000000 0.743091 0.469715 Al\n0.256909 0.000000 0.969715 Al\n0.000000 0.743091 0.030285 Al\n0.743091 0.743091 0.530285 Al\n0.256909 0.256909 0.469715 Al\n0.256909 0.256909 0.030285 Al\n0.743091 0.743091 0.969715 Al\n0.156765 0.394434 0.663483 Al\n0.843235 0.605566 0.336517 Al\n0.605566 0.762330 0.663483 Al\n0.843235 0.605566 0.163483 Al\n0.394434 0.156765 0.836517 Al\n0.394434 0.237670 0.336517 Al\n0.156765 0.394434 0.836517 Al\n0.605566 0.843235 0.163483 Al\n0.237670 0.843235 0.663483 Al\n0.394434 0.237670 0.163483 Al\n0.762330 0.605566 0.836517 Al\n0.762330 0.156765 0.336517 Al\n0.605566 0.762330 0.836517 Al\n0.237670 0.394434 0.163483 Al\n0.605566 0.843235 0.336517 Al\n0.394434 0.156765 0.663483 Al\n0.762330 0.156765 0.163483 Al\n0.237670 0.394434 0.336517 Al\n0.237670 0.843235 0.836517 Al\n0.762330 0.605566 0.663483 Al\n0.843235 0.237670 0.836517 Al\n0.156765 0.762330 0.163483 Al\n0.156765 0.762330 0.336517 Al\n0.843235 0.237670 0.663483 Al\n",
"nsites": 106,
"nelements": 3,
"elements": [
"Er",
"Nb",
"Al"
],
"chemical_system": "Al-Er-Nb",
"density": 4.444255952427968,
"density_atomic": 0.05594764388306068,
"volume": 1894.6284891202313,
"volume_molar": 10.7638862730077,
"formula_full": "Er12 Nb8 Al86",
"formula_reduced": "Er6Nb4Al43",
"formula_anonymous": "A4B6C43",
"energy": -492.43618967,
"energy_per_atom": -4.645624430849057,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -492.43618967,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4287487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.258000Z",
"spacegroup": 193
},
{
"id": "mp-770929",
"created_at": "2022-09-04T14:39:05.308928Z",
"structure_string": "Na3 Li3 Mn2 P2 C2 O14\n1.0\n8.815864 0.334648 0.105590\n0.256113 6.752439 -0.052669\n0.045958 -0.039498 5.160699\nNa Li Mn P C O\n3 3 2 2 2 14\ndirect\n0.084387 0.210119 0.743455 Na\n0.245226 0.517555 0.247964 Na\n0.751350 0.491527 0.754237 Na\n0.295037 0.054786 0.215627 Li\n0.714387 0.951251 0.778341 Li\n0.906801 0.805992 0.262388 Li\n0.359482 0.758230 0.778547 Mn\n0.650091 0.235345 0.223205 Mn\n0.422100 0.244582 0.712740 P\n0.584951 0.750799 0.289135 P\n0.035901 0.762292 0.737739 C\n0.954415 0.237147 0.260519 C\n0.100969 0.236718 0.281508 O\n0.062576 0.752802 0.983436 O\n0.148542 0.766550 0.569783 O\n0.326966 0.078233 0.823239 O\n0.338012 0.444790 0.800006 O\n0.428754 0.230098 0.409395 O\n0.419432 0.780946 0.187662 O\n0.587706 0.221335 0.811053 O\n0.575858 0.768607 0.591863 O\n0.662651 0.547940 0.204399 O\n0.688597 0.910549 0.180758 O\n0.866562 0.236597 0.466690 O\n0.891290 0.235047 0.035695 O\n0.897956 0.770162 0.650615 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.759115231605815,
"density_atomic": 0.08476957829082364,
"volume": 306.7138061109656,
"volume_molar": 7.104129667059934,
"formula_full": "Na3 Li3 Mn2 P2 C2 O14",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -188.783342,
"energy_per_atom": -7.26089776923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.829342,
"band_gap": 3.4453,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0015223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.969000Z",
"spacegroup": 1
},
{
"id": "mp-1214753",
"created_at": "2022-09-04T14:39:05.519923Z",
"structure_string": "Au2 S4\n1.0\n5.396146 0.000000 0.000000\n0.000000 5.396146 0.000000\n0.000000 0.000000 5.396146\nAu S\n2 4\ndirect\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.250000 0.250000 0.250000 S\n0.750000 0.750000 0.250000 S\n0.750000 0.250000 0.750000 S\n0.250000 0.750000 0.750000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Au",
"S"
],
"chemical_system": "Au-S",
"density": 5.518603388852944,
"density_atomic": 0.038185648947884496,
"volume": 157.12709264647452,
"volume_molar": 15.770691152110508,
"formula_full": "Au2 S4",
"formula_reduced": "AuS2",
"formula_anonymous": "AB2",
"energy": -20.07309381,
"energy_per_atom": -3.345515635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.06109381,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063066,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.069000Z",
"spacegroup": 224
},
{
"id": "mp-978911",
"created_at": "2022-09-04T14:39:05.523888Z",
"structure_string": "Tb1 Y1 Hg2\n1.0\n0.000000 3.741292 3.741292\n3.741292 0.000000 3.741292\n3.741292 3.741292 0.000000\nTb Y Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tb",
"Y",
"Hg"
],
"chemical_system": "Hg-Tb-Y",
"density": 10.289789191829186,
"density_atomic": 0.03819136491039681,
"volume": 104.73571733779754,
"volume_molar": 15.768330810194731,
"formula_full": "Tb1 Y1 Hg2",
"formula_reduced": "TbYHg2",
"formula_anonymous": "ABC2",
"energy": -13.68415325,
"energy_per_atom": -3.4210383125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.68415325,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.540000Z",
"spacegroup": 225
},
{
"id": "mp-1023149",
"created_at": "2022-09-04T14:39:05.524906Z",
"structure_string": "Ca2 Mg12 Sb2\n1.0\n5.415906 0.000000 0.000000\n0.000000 6.292153 0.000000\n0.000000 0.000000 11.657814\nCa Mg Sb\n2 12 2\ndirect\n0.500000 0.000000 0.169532 Ca\n0.500000 0.500000 0.669532 Ca\n0.500000 0.248770 0.417475 Mg\n0.500000 0.751230 0.417475 Mg\n0.000000 0.746417 0.078809 Mg\n0.000000 0.253583 0.078809 Mg\n0.000000 0.000000 0.338071 Mg\n0.000000 0.500000 0.335576 Mg\n0.500000 0.748770 0.917475 Mg\n0.500000 0.251230 0.917475 Mg\n0.000000 0.246417 0.578809 Mg\n0.000000 0.753583 0.578809 Mg\n0.000000 0.500000 0.838071 Mg\n0.000000 0.000000 0.835576 Mg\n0.500000 0.500000 0.164250 Sb\n0.500000 0.000000 0.664250 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Sb"
],
"chemical_system": "Ca-Mg-Sb",
"density": 2.5720174292566838,
"density_atomic": 0.04027471430635562,
"volume": 397.2715952320261,
"volume_molar": 14.952659165231287,
"formula_full": "Ca2 Mg12 Sb2",
"formula_reduced": "CaMg6Sb",
"formula_anonymous": "ABC6",
"energy": -33.74422997,
"energy_per_atom": -2.109014373125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.36022997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.007076,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.461000Z",
"spacegroup": 38
},
{
"id": "mp-1047910",
"created_at": "2022-09-04T14:39:05.530456Z",
"structure_string": "Ba4 Zn4 Cr4 F28\n1.0\n10.065830 0.000000 0.000000\n0.000000 5.672034 0.000000\n0.000000 0.523069 9.700835\nBa Zn Cr F\n4 4 4 28\ndirect\n0.320183 0.739304 0.498851 Ba\n0.820183 0.260696 0.001149 Ba\n0.679817 0.260696 0.501149 Ba\n0.179817 0.739304 0.998851 Ba\n0.399065 0.303698 0.810905 Zn\n0.899065 0.696302 0.689095 Zn\n0.100935 0.303698 0.310905 Zn\n0.600935 0.696302 0.189095 Zn\n0.612825 0.804786 0.812764 Cr\n0.387175 0.195214 0.187236 Cr\n0.887175 0.804786 0.312764 Cr\n0.112825 0.195214 0.687236 Cr\n0.443840 0.891555 0.122205 F\n0.049186 0.638829 0.370152 F\n0.706413 0.524324 0.751977 F\n0.293587 0.475676 0.248023 F\n0.457744 0.110766 0.366306 F\n0.808250 0.739267 0.497556 F\n0.775836 0.975928 0.752895 F\n0.957744 0.889234 0.133694 F\n0.450814 0.638829 0.870152 F\n0.206413 0.475676 0.748023 F\n0.056160 0.891555 0.622205 F\n0.556160 0.108445 0.877795 F\n0.275836 0.024072 0.747105 F\n0.957216 0.612033 0.875859 F\n0.542256 0.889234 0.633694 F\n0.042256 0.110766 0.866306 F\n0.224164 0.024072 0.247105 F\n0.943840 0.108445 0.377795 F\n0.457216 0.387967 0.624141 F\n0.950814 0.361171 0.629848 F\n0.042784 0.387967 0.124141 F\n0.724164 0.975928 0.252895 F\n0.542784 0.612033 0.375859 F\n0.308250 0.260733 0.002444 F\n0.191750 0.260733 0.502444 F\n0.691750 0.739267 0.997556 F\n0.549186 0.361171 0.129848 F\n0.793587 0.524324 0.251977 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"Cr",
"F"
],
"chemical_system": "Ba-Cr-F-Zn",
"density": 4.6497627222353435,
"density_atomic": 0.07222082690366247,
"volume": 553.8568542472825,
"volume_molar": 8.338509842919848,
"formula_full": "Ba4 Zn4 Cr4 F28",
"formula_reduced": "BaZnCrF7",
"formula_anonymous": "ABCD7",
"energy": -236.11705387,
"energy_per_atom": -5.90292634675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.18505387,
"band_gap": 3.7429,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0019059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.205000Z",
"spacegroup": 14
},
{
"id": "mp-1234281",
"created_at": "2022-09-04T14:39:05.533495Z",
"structure_string": "Ca1 Mn6 O5 F7\n1.0\n-4.410763 4.719089 3.070494\n0.858115 5.758449 -3.230321\n-5.161013 -0.838061 -3.037371\nCa Mn O F\n1 6 5 7\ndirect\n0.650718 0.847699 0.359955 Ca\n0.842843 0.590459 0.757339 Mn\n0.672834 0.357577 0.331804 Mn\n0.320494 0.623555 0.746563 Mn\n0.159313 0.312477 0.322926 Mn\n0.496488 0.078677 0.954788 Mn\n0.993248 0.041935 0.943756 Mn\n0.611320 0.584754 0.592975 O\n0.971146 0.246072 0.187608 O\n0.708476 0.102689 0.093139 O\n0.021968 0.764080 0.832074 O\n0.355368 0.046190 0.246179 O\n0.653768 0.066428 0.642561 F\n0.331073 0.392537 0.984441 F\n0.303580 0.966240 0.826459 F\n0.353080 0.407473 0.459752 F\n0.651131 0.616665 0.087268 F\n0.002936 0.271959 0.680828 F\n0.983548 0.609616 0.387084 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"O",
"F"
],
"chemical_system": "Ca-F-Mn-O",
"density": 3.5955199504424664,
"density_atomic": 0.07060363838812136,
"volume": 269.1079444879803,
"volume_molar": 8.529504849162546,
"formula_full": "Ca1 Mn6 O5 F7",
"formula_reduced": "CaMn6O5F7",
"formula_anonymous": "AB5C6D7",
"energy": -143.86770531,
"energy_per_atom": -7.571984489999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.19070531,
"band_gap": 0.4319999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0001531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.115000Z",
"spacegroup": 1
},
{
"id": "mp-973676",
"created_at": "2022-09-04T14:39:05.329297Z",
"structure_string": "Hg2 S2\n1.0\n2.122706 -3.676635 0.000000\n2.122706 3.676635 0.000000\n0.000000 0.000000 6.944057\nHg S\n2 2\ndirect\n0.666667 0.333333 0.499884 Hg\n0.333333 0.666667 0.999884 Hg\n0.666667 0.333333 0.875116 S\n0.333333 0.666667 0.375116 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"S"
],
"chemical_system": "Hg-S",
"density": 7.128659089490286,
"density_atomic": 0.03690424747527417,
"volume": 108.38860764414714,
"volume_molar": 16.318286300336652,
"formula_full": "Hg2 S2",
"formula_reduced": "HgS",
"formula_anonymous": "AB",
"energy": -10.38736778,
"energy_per_atom": -2.596841945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.38136778,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.402000Z",
"spacegroup": 186
},
{
"id": "mp-1227539",
"created_at": "2022-09-04T14:39:05.540696Z",
"structure_string": "Ca4 Al4 O10\n1.0\n-5.381930 0.000000 -0.074852\n-0.077971 0.000000 -5.415848\n-2.729950 -7.263812 -2.745350\nCa Al O\n4 4 10\ndirect\n0.631946 0.632165 0.786530 Ca\n0.368054 0.367835 0.213470 Ca\n0.081525 0.081306 0.786530 Ca\n0.918475 0.918694 0.213470 Ca\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.672587 0.320475 0.500000 Al\n0.327413 0.679525 0.500000 Al\n0.261811 0.261811 0.976379 O\n0.247155 0.747155 0.005690 O\n0.752845 0.252845 0.994310 O\n0.738189 0.738189 0.023621 O\n0.668048 0.101651 0.715865 O\n0.331952 0.898349 0.284135 O\n0.116088 0.682484 0.715865 O\n0.883912 0.317516 0.284135 O\n0.668863 0.658014 0.500000 O\n0.331137 0.341986 0.500000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Al",
"O"
],
"chemical_system": "Al-Ca-O",
"density": 3.359280214827723,
"density_atomic": 0.0850335608599035,
"volume": 211.6811270511861,
"volume_molar": 7.082075240764925,
"formula_full": "Ca4 Al4 O10",
"formula_reduced": "Ca2Al2O5",
"formula_anonymous": "A2B2C5",
"energy": -133.44049007,
"energy_per_atom": -7.413360559444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.57049007,
"band_gap": 3.4014,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.107000Z",
"spacegroup": 12
},
{
"id": "mp-1047502",
"created_at": "2022-09-04T14:39:05.541056Z",
"structure_string": "Al2 Bi6 F30\n1.0\n11.023349 0.000000 0.000000\n0.000000 5.746459 0.000000\n0.000000 2.769973 10.658778\nAl Bi F\n2 6 30\ndirect\n0.250000 0.742912 0.746553 Al\n0.750000 0.257088 0.253447 Al\n0.500000 0.000000 0.000000 Bi\n0.446324 0.619058 0.336099 Bi\n0.553676 0.380942 0.663901 Bi\n0.000000 0.000000 0.000000 Bi\n0.053676 0.619058 0.336099 Bi\n0.946324 0.380942 0.663901 Bi\n0.250000 0.718750 0.902564 F\n0.250000 0.525809 0.318374 F\n0.250000 0.008239 0.642121 F\n0.750000 0.281250 0.097436 F\n0.750000 0.991761 0.357879 F\n0.750000 0.474191 0.681626 F\n0.615557 0.258668 0.892335 F\n0.579820 0.922244 0.178791 F\n0.591825 0.631376 0.478727 F\n0.384443 0.741332 0.107665 F\n0.408175 0.368624 0.521273 F\n0.420180 0.077756 0.821209 F\n0.901244 0.741832 0.951959 F\n0.881145 0.405909 0.281013 F\n0.889659 0.067318 0.624480 F\n0.098756 0.258168 0.048041 F\n0.110341 0.932682 0.375520 F\n0.118855 0.594091 0.718987 F\n0.401244 0.258168 0.048041 F\n0.389659 0.932682 0.375520 F\n0.381145 0.594091 0.718987 F\n0.598756 0.741832 0.951959 F\n0.618855 0.405909 0.281013 F\n0.610341 0.067318 0.624480 F\n0.884443 0.258668 0.892335 F\n0.920180 0.922244 0.178791 F\n0.908175 0.631376 0.478727 F\n0.115557 0.741332 0.107665 F\n0.091825 0.368624 0.521273 F\n0.079820 0.077756 0.821209 F\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Al",
"Bi",
"F"
],
"chemical_system": "Al-Bi-F",
"density": 4.61824091117873,
"density_atomic": 0.05628106538295123,
"volume": 675.182670076303,
"volume_molar": 10.700118626084569,
"formula_full": "Al2 Bi6 F30",
"formula_reduced": "AlBi3F15",
"formula_anonymous": "AB3C15",
"energy": -186.55475286000004,
"energy_per_atom": -4.909335601578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.69475285999997,
"band_gap": 0.0197999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0241773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.571000Z",
"spacegroup": 11
},
{
"id": "mp-1074347",
"created_at": "2022-09-04T14:39:05.765410Z",
"structure_string": "Mg16 Si12\n1.0\n6.825505 0.000000 0.000000\n-2.163278 6.964237 0.000000\n-1.078979 -0.647881 11.457124\nMg Si\n16 12\ndirect\n0.634164 0.875949 0.945166 Mg\n0.695424 0.485736 0.871764 Mg\n0.134868 0.872958 0.462783 Mg\n0.117634 0.581796 0.256005 Mg\n0.164542 0.867635 0.862849 Mg\n0.026909 0.231112 0.895592 Mg\n0.550882 0.848577 0.399384 Mg\n0.345541 0.267852 0.355709 Mg\n0.411268 0.806861 0.664442 Mg\n0.304121 0.233579 0.686988 Mg\n0.913344 0.936180 0.223697 Mg\n0.762463 0.251014 0.314254 Mg\n0.971891 0.479753 0.665407 Mg\n0.868148 0.910756 0.660584 Mg\n0.615448 0.510333 0.139882 Mg\n0.384968 0.958148 0.156271 Mg\n0.629640 0.173881 0.546917 Si\n0.247095 0.524902 0.494504 Si\n0.425015 0.195261 0.979305 Si\n0.962260 0.718435 0.043946 Si\n0.317661 0.553104 0.831054 Si\n0.658066 0.146704 0.760494 Si\n0.774676 0.614627 0.364110 Si\n0.197617 0.279509 0.125015 Si\n0.618712 0.541184 0.546966 Si\n0.001807 0.190896 0.494196 Si\n0.256170 0.596843 0.032003 Si\n0.790622 0.203254 0.084843 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2133267800505423,
"density_atomic": 0.051413135008464964,
"volume": 544.6079099317697,
"volume_molar": 11.713233902208996,
"formula_full": "Mg16 Si12",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -87.88604733,
"energy_per_atom": -3.138787404642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.73804733,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0060301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.199000Z",
"spacegroup": 1
}
]
}