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=14",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&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-561",
"created_at": "2022-09-04T14:39:05.514308Z",
"structure_string": "Nb6 Se8\n1.0\n5.086905 -8.810778 0.000000\n5.086905 8.810778 0.000000\n0.000000 0.000000 3.483239\nNb Se\n6 8\ndirect\n0.512656 0.892349 0.750000 Nb\n0.620307 0.512656 0.250000 Nb\n0.892349 0.379693 0.250000 Nb\n0.107651 0.620307 0.750000 Nb\n0.379693 0.487344 0.750000 Nb\n0.487344 0.107651 0.250000 Nb\n0.657847 0.719383 0.750000 Se\n0.938465 0.657847 0.250000 Se\n0.719383 0.061535 0.250000 Se\n0.280617 0.938465 0.750000 Se\n0.061535 0.342153 0.750000 Se\n0.342153 0.280617 0.250000 Se\n0.666667 0.333333 0.750000 Se\n0.333333 0.666667 0.250000 Se\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Nb",
"Se"
],
"chemical_system": "Nb-Se",
"density": 6.324016540567271,
"density_atomic": 0.04483806682766292,
"volume": 312.23469231645544,
"volume_molar": 13.43086619489275,
"formula_full": "Nb6 Se8",
"formula_reduced": "Nb3Se4",
"formula_anonymous": "A3B4",
"energy": -104.45283813,
"energy_per_atom": -7.460917009285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.67683813,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.42e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.004000Z",
"spacegroup": 176
},
{
"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-984718",
"created_at": "2022-09-04T14:39:05.324094Z",
"structure_string": "B2 As2\n1.0\n1.695467 -2.936635 0.000000\n1.695467 2.936635 0.000000\n0.000000 0.000000 5.609546\nB As\n2 2\ndirect\n0.666667 0.333333 0.874676 B\n0.333333 0.666667 0.374676 B\n0.666667 0.333333 0.500323 As\n0.333333 0.666667 0.000323 As\n",
"nsites": 4,
"nelements": 2,
"elements": [
"B",
"As"
],
"chemical_system": "As-B",
"density": 5.097157656422205,
"density_atomic": 0.07160823512524768,
"volume": 55.85949706767284,
"volume_molar": 8.409843853108327,
"formula_full": "B2 As2",
"formula_reduced": "BAs",
"formula_anonymous": "AB",
"energy": -22.71635033,
"energy_per_atom": -5.6790875825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.71635033,
"band_gap": 1.1428000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.05e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.221000Z",
"spacegroup": 186
},
{
"id": "mp-1228374",
"created_at": "2022-09-04T14:39:05.273560Z",
"structure_string": "Al20 Fe4 Ni4\n1.0\n3.848867 -6.667565 0.000000\n3.848867 6.667565 0.000000\n0.000000 0.000000 7.667702\nAl Fe Ni\n20 4 4\ndirect\n0.609473 0.802146 0.310969 Al\n0.197854 0.390527 0.310969 Al\n0.192679 0.807321 0.314202 Al\n0.393528 0.196477 0.196847 Al\n0.803523 0.606472 0.196847 Al\n0.803855 0.196145 0.191630 Al\n0.393528 0.196477 0.803153 Al\n0.803523 0.606472 0.803153 Al\n0.803855 0.196145 0.808370 Al\n0.609473 0.802146 0.689031 Al\n0.197854 0.390527 0.689031 Al\n0.192679 0.807321 0.685798 Al\n0.000589 0.999411 0.253935 Al\n0.000589 0.999411 0.746065 Al\n0.940345 0.471882 0.500000 Al\n0.528118 0.059655 0.500000 Al\n0.532978 0.467022 0.500000 Al\n0.059913 0.529787 0.000000 Al\n0.470213 0.940087 0.000000 Al\n0.469789 0.530211 0.000000 Al\n0.332332 0.667668 0.500000 Fe\n0.665054 0.334946 0.000000 Fe\n0.254073 0.129158 0.500000 Fe\n0.870842 0.745927 0.500000 Fe\n0.873025 0.126975 0.500000 Ni\n0.748940 0.876225 0.000000 Ni\n0.123775 0.251060 0.000000 Ni\n0.127468 0.872532 0.000000 Ni\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"Fe",
"Ni"
],
"chemical_system": "Al-Fe-Ni",
"density": 4.210080607351208,
"density_atomic": 0.0711479919872863,
"volume": 393.5458924125845,
"volume_molar": 8.46424557010143,
"formula_full": "Al20 Fe4 Ni4",
"formula_reduced": "Al5FeNi",
"formula_anonymous": "ABC5",
"energy": -142.59849008,
"energy_per_atom": -5.092803217142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.59849008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.560000Z",
"spacegroup": 38
},
{
"id": "mp-558067",
"created_at": "2022-09-04T14:39:05.536132Z",
"structure_string": "Na16 Hf2 Mo12 O48\n1.0\n11.705604 0.000000 0.000000\n0.000000 9.911969 0.000000\n0.000000 5.738770 10.563370\nNa Hf Mo O\n16 2 12 48\ndirect\n0.432718 0.834020 0.289289 Na\n0.781910 0.414108 0.899120 Na\n0.218090 0.585892 0.100880 Na\n0.932718 0.165980 0.210711 Na\n0.037195 0.332092 0.372530 Na\n0.718090 0.414108 0.399120 Na\n0.462805 0.332092 0.872530 Na\n0.684450 0.774882 0.810510 Na\n0.962805 0.667908 0.627470 Na\n0.281910 0.585892 0.600880 Na\n0.315550 0.225118 0.189490 Na\n0.567282 0.165980 0.710711 Na\n0.537195 0.667908 0.127470 Na\n0.067282 0.834020 0.789289 Na\n0.815550 0.774882 0.310510 Na\n0.184450 0.225118 0.689490 Na\n0.500000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.390747 0.727061 0.820203 Mo\n0.186070 0.989974 0.493385 Mo\n0.686070 0.010026 0.006615 Mo\n0.313930 0.989974 0.993385 Mo\n0.109253 0.727061 0.320203 Mo\n0.603525 0.606116 0.588386 Mo\n0.396475 0.393884 0.411614 Mo\n0.813930 0.010026 0.506615 Mo\n0.103525 0.393884 0.911614 Mo\n0.896475 0.606116 0.088386 Mo\n0.609253 0.272939 0.179797 Mo\n0.890747 0.272939 0.679797 Mo\n0.439793 0.907539 0.681749 O\n0.617974 0.417412 0.226982 O\n0.849041 0.207303 0.410087 O\n0.521275 0.434159 0.650384 O\n0.349041 0.792697 0.089913 O\n0.702954 0.603536 0.477819 O\n0.478725 0.565841 0.349616 O\n0.117974 0.582588 0.273018 O\n0.743907 0.247120 0.122794 O\n0.171443 0.074196 0.593392 O\n0.328557 0.074196 0.093392 O\n0.011257 0.217523 0.991359 O\n0.664938 0.979983 0.571284 O\n0.650959 0.207303 0.910087 O\n0.256093 0.752880 0.877206 O\n0.756093 0.247120 0.622794 O\n0.835062 0.979983 0.071284 O\n0.909012 0.911148 0.636909 O\n0.882026 0.417412 0.726982 O\n0.988743 0.782477 0.008641 O\n0.001023 0.675142 0.436023 O\n0.501023 0.324858 0.063977 O\n0.998977 0.324858 0.563977 O\n0.939793 0.092461 0.818251 O\n0.560207 0.092461 0.318251 O\n0.409012 0.088852 0.863091 O\n0.382026 0.582588 0.773018 O\n0.590988 0.911148 0.136909 O\n0.243907 0.752880 0.377206 O\n0.498977 0.675142 0.936023 O\n0.488743 0.217523 0.491359 O\n0.164938 0.020017 0.928716 O\n0.150959 0.792697 0.589913 O\n0.021275 0.565841 0.849616 O\n0.978725 0.434159 0.150384 O\n0.177688 0.387838 0.784405 O\n0.297046 0.396464 0.522181 O\n0.677688 0.612162 0.715595 O\n0.090988 0.088852 0.363091 O\n0.060207 0.907539 0.181749 O\n0.828557 0.925804 0.406608 O\n0.335062 0.020017 0.428716 O\n0.797046 0.603536 0.977819 O\n0.322312 0.387838 0.284405 O\n0.511257 0.782477 0.508641 O\n0.202954 0.396464 0.022181 O\n0.671443 0.925804 0.906608 O\n0.822312 0.612162 0.215595 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Na",
"Hf",
"Mo",
"O"
],
"chemical_system": "Hf-Mo-Na-O",
"density": 3.582328283266099,
"density_atomic": 0.0636411982096762,
"volume": 1225.6211729863478,
"volume_molar": 9.462645156615508,
"formula_full": "Na16 Hf2 Mo12 O48",
"formula_reduced": "Na8Hf(MoO4)6",
"formula_anonymous": "AB6C8D24",
"energy": -585.33947497,
"energy_per_atom": -7.504352243205128,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -513.93947497,
"band_gap": 3.9206,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015187,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.188000Z",
"spacegroup": 14
},
{
"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-1110713",
"created_at": "2022-09-04T14:39:05.880731Z",
"structure_string": "Rb2 Li1 Bi1 Br6\n1.0\n0.000000 5.617950 5.617950\n5.617950 0.000000 5.617950\n5.617950 5.617950 0.000000\nRb Li Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Bi\n0.744881 0.255119 0.255119 Br\n0.255119 0.255119 0.744881 Br\n0.255119 0.744881 0.744881 Br\n0.255119 0.744881 0.255119 Br\n0.744881 0.255119 0.744881 Br\n0.744881 0.744881 0.255119 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Bi",
"Br"
],
"chemical_system": "Bi-Br-Li-Rb",
"density": 4.056432765774867,
"density_atomic": 0.028199174525834342,
"volume": 354.6203095710698,
"volume_molar": 21.355734205917578,
"formula_full": "Rb2 Li1 Bi1 Br6",
"formula_reduced": "Rb2LiBiBr6",
"formula_anonymous": "ABC2D6",
"energy": -34.03387211,
"energy_per_atom": -3.4033872109999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.82987211,
"band_gap": 2.9149,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.581000Z",
"spacegroup": 225
}
]
}