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{
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"results": [
{
"id": "mp-1097256",
"created_at": "2022-09-04T14:48:07.692457Z",
"structure_string": "Li2 Ga1 Hg1\n1.0\n-5.460114 5.573614 7.705546\n5.460114 -5.573614 7.705546\n5.460114 5.573614 -7.705546\nLi Ga Hg\n2 1 1\ndirect\n0.244165 0.000000 0.244165 Li\n0.755835 0.000000 0.755835 Li\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ga-Hg-Li",
"density": 0.5031106641363893,
"density_atomic": 0.004264400483236447,
"volume": 937.9982053102617,
"volume_molar": 141.21893062514437,
"formula_full": "Li2 Ga1 Hg1",
"formula_reduced": "Li2GaHg",
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"spacegroup": 71
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{
"id": "mp-1093692",
"created_at": "2022-09-04T14:44:25.288164Z",
"structure_string": "Li2 Si1 Au1\n1.0\n-5.086433 5.239366 7.399403\n5.086433 -5.239366 7.399403\n5.086433 5.239366 -7.399403\nLi Si Au\n2 1 1\ndirect\n0.000000 0.255713 0.255713 Li\n0.000000 0.744287 0.744287 Li\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Si",
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],
"chemical_system": "Au-Li-Si",
"density": 0.5030121070092798,
"density_atomic": 0.005071206004432789,
"volume": 788.7670105500669,
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"formula_full": "Li2 Si1 Au1",
"formula_reduced": "Li2SiAu",
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"energy_above_hull": null,
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"energy_uncorrected": -8.14400746,
"band_gap": 0.2497000000000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.919000Z",
"spacegroup": 71
},
{
"id": "mp-1097112",
"created_at": "2022-09-04T14:48:12.771373Z",
"structure_string": "Ba1 Na1 Tl2\n1.0\n-6.315357 7.230269 10.286425\n6.315357 -7.230269 10.286425\n6.315357 7.230269 -10.286425\nBa Na Tl\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.243371 0.243371 Tl\n0.000000 0.756629 0.756629 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Na",
"Tl"
],
"chemical_system": "Ba-Na-Tl",
"density": 0.502977056700438,
"density_atomic": 0.002129036832954414,
"volume": 1878.7838416347613,
"volume_molar": 282.8575187984521,
"formula_full": "Ba1 Na1 Tl2",
"formula_reduced": "BaNaTl2",
"formula_anonymous": "ABC2",
"energy": -3.8967858,
"energy_per_atom": -0.97419645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.8967858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9998995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:42.763000Z",
"spacegroup": 71
},
{
"id": "mp-1097459",
"created_at": "2022-09-04T14:40:31.065063Z",
"structure_string": "Rb2 Au1 Br1\n1.0\n-6.391517 6.398160 9.038464\n6.391517 -6.398160 9.038464\n6.391517 6.398160 -9.038464\nRb Au Br\n2 1 1\ndirect\n0.751434 0.000000 0.751434 Rb\n0.248566 0.000000 0.248566 Rb\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Rb",
"Au",
"Br"
],
"chemical_system": "Au-Br-Rb",
"density": 0.502950797307818,
"density_atomic": 0.002705492427272579,
"volume": 1478.473922040292,
"volume_molar": 222.5894517128976,
"formula_full": "Rb2 Au1 Br1",
"formula_reduced": "Rb2AuBr",
"formula_anonymous": "ABC2",
"energy": -9.81862651,
"energy_per_atom": -2.4546566275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.28462651,
"band_gap": 3.2007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.89e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.097000Z",
"spacegroup": 71
},
{
"id": "mp-1097367",
"created_at": "2022-09-04T14:47:10.336499Z",
"structure_string": "Ca2 Sn1 Au1\n1.0\n-5.890121 6.264182 8.857264\n5.890121 -6.264182 8.857264\n5.890121 6.264182 -8.857264\nCa Sn Au\n2 1 1\ndirect\n0.000000 0.254179 0.254179 Ca\n0.000000 0.745821 0.745821 Ca\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Sn",
"Au"
],
"chemical_system": "Au-Ca-Sn",
"density": 0.5028199005944716,
"density_atomic": 0.0030599323618118405,
"volume": 1307.2184372178504,
"volume_molar": 196.80633582482795,
"formula_full": "Ca2 Sn1 Au1",
"formula_reduced": "Ca2SnAu",
"formula_anonymous": "ABC2",
"energy": -7.79662906,
"energy_per_atom": -1.949157265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.79662906,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0295887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.281000Z",
"spacegroup": 71
},
{
"id": "mp-1095849",
"created_at": "2022-09-04T14:46:30.081830Z",
"structure_string": "La1 Y1 Zn2\n1.0\n-5.903820 5.986498 8.378115\n5.903820 -5.986498 8.378115\n5.903820 5.986498 -8.378115\nLa Y Zn\n1 1 2\ndirect\n0.500000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 Y\n0.752682 0.000000 0.752682 Zn\n0.247318 0.000000 0.247318 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Y",
"Zn"
],
"chemical_system": "La-Y-Zn",
"density": 0.5027853697268098,
"density_atomic": 0.0033771296441795105,
"volume": 1184.4377982035744,
"volume_molar": 178.32127855616,
"formula_full": "La1 Y1 Zn2",
"formula_reduced": "LaYZn2",
"formula_anonymous": "ABC2",
"energy": -5.65735476,
"energy_per_atom": -1.41433869,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.65735476,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.617000Z",
"spacegroup": 71
},
{
"id": "mp-1097219",
"created_at": "2022-09-04T14:39:32.387984Z",
"structure_string": "Ti2 Mn1 Cu1\n1.0\n-4.666722 5.176153 7.326100\n4.666722 -5.176153 7.326100\n4.666722 5.176153 -7.326100\nTi Mn Cu\n2 1 1\ndirect\n0.000000 0.225389 0.225389 Ti\n0.000000 0.774611 0.774611 Ti\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"Cu"
],
"chemical_system": "Cu-Mn-Ti",
"density": 0.5025199175328277,
"density_atomic": 0.005650776393057058,
"volume": 707.867330392808,
"volume_molar": 106.57191757577289,
"formula_full": "Ti2 Mn1 Cu1",
"formula_reduced": "Ti2MnCu",
"formula_anonymous": "ABC2",
"energy": -17.162903,
"energy_per_atom": -4.29072575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.162903,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4774003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.050000Z",
"spacegroup": 71
},
{
"id": "mp-1214268",
"created_at": "2022-09-04T14:45:42.717154Z",
"structure_string": "Ca2 Mn1 Si2\n1.0\n6.675490 0.000000 0.000000\n0.000000 6.675490 0.000000\n0.000000 0.000000 14.205459\nCa Mn Si\n2 1 2\ndirect\n0.500000 0.500000 0.633490 Ca\n0.500000 0.500000 0.366510 Ca\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.161603 Si\n0.500000 0.500000 0.838397 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"Si"
],
"chemical_system": "Ca-Mn-Si",
"density": 0.5017219876475556,
"density_atomic": 0.007898569320506805,
"volume": 633.0260325776542,
"volume_molar": 76.24343745853957,
"formula_full": "Ca2 Mn1 Si2",
"formula_reduced": "Ca2MnSi2",
"formula_anonymous": "AB2C2",
"energy": -14.72568459,
"energy_per_atom": -2.945136918,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -14.86768459,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8647765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.082000Z",
"spacegroup": 123
},
{
"id": "mp-1093874",
"created_at": "2022-09-04T14:39:25.058330Z",
"structure_string": "Cs2 Hg1 Se1\n1.0\n-6.697850 7.178748 9.387621\n6.697850 -7.178748 9.387621\n6.697850 7.178748 -9.387621\nCs Hg Se\n2 1 1\ndirect\n0.786125 0.000000 0.786125 Cs\n0.213875 0.000000 0.213875 Cs\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cs",
"Hg",
"Se"
],
"chemical_system": "Cs-Hg-Se",
"density": 0.5015721724843325,
"density_atomic": 0.002215441704014194,
"volume": 1805.509029080899,
"volume_molar": 271.8257379144027,
"formula_full": "Cs2 Hg1 Se1",
"formula_reduced": "Cs2HgSe",
"formula_anonymous": "ABC2",
"energy": -6.833578360000001,
"energy_per_atom": -1.7083945900000002,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -6.36157836,
"band_gap": 0.8032000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.720000Z",
"spacegroup": 71
},
{
"id": "mp-1096236",
"created_at": "2022-09-04T14:41:22.901171Z",
"structure_string": "Ba2 Ga1 Hg1\n1.0\n-6.824689 6.919959 9.552362\n6.824689 -6.919959 9.552362\n6.824689 6.919959 -9.552362\nBa Ga Hg\n2 1 1\ndirect\n0.231248 0.000000 0.231248 Ba\n0.768752 0.000000 0.768752 Ba\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ga",
"Hg"
],
"chemical_system": "Ba-Ga-Hg",
"density": 0.5014898550690652,
"density_atomic": 0.0022166791735878113,
"volume": 1804.5010968031927,
"volume_molar": 271.6739901630803,
"formula_full": "Ba2 Ga1 Hg1",
"formula_reduced": "Ba2GaHg",
"formula_anonymous": "ABC2",
"energy": -3.2186426,
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"energy_uncorrected": -3.2186426,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:11.568000Z",
"spacegroup": 71
},
{
"id": "mp-1093719",
"created_at": "2022-09-04T14:41:13.730160Z",
"structure_string": "Mg1 Be2 Pt1\n1.0\n-4.564377 5.524395 7.794251\n4.564377 -5.524395 7.794251\n4.564377 5.524395 -7.794251\nMg Be Pt\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.274276 0.274276 Be\n0.000000 0.725724 0.725724 Be\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
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"elements": [
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"Be",
"Pt"
],
"chemical_system": "Be-Mg-Pt",
"density": 0.5014800363964436,
"density_atomic": 0.0050881438477961135,
"volume": 786.1412962474649,
"volume_molar": 118.35633858127734,
"formula_full": "Mg1 Be2 Pt1",
"formula_reduced": "MgBe2Pt",
"formula_anonymous": "ABC2",
"energy": -8.13168232,
"energy_per_atom": -2.03292058,
"energy_above_hull": null,
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"energy_uncorrected": -8.13168232,
"band_gap": 1.1192000000000002,
"is_gap_direct": false,
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"total_magnetization": 6.73e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.051000Z",
"spacegroup": 71
},
{
"id": "mp-1093568",
"created_at": "2022-09-04T14:41:22.581963Z",
"structure_string": "Y1 Zn2 Pd1\n1.0\n-5.486125 5.871096 8.384230\n5.486125 -5.871096 8.384230\n5.486125 5.871096 -8.384230\nY Zn Pd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.280268 0.280268 Zn\n0.000000 0.719732 0.719732 Zn\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 4,
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"elements": [
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"Zn",
"Pd"
],
"chemical_system": "Pd-Y-Zn",
"density": 0.501360639625841,
"density_atomic": 0.003702984857011826,
"volume": 1080.2096563872676,
"volume_molar": 162.62936502688396,
"formula_full": "Y1 Zn2 Pd1",
"formula_reduced": "YZn2Pd",
"formula_anonymous": "ABC2",
"energy": -7.45954186,
"energy_per_atom": -1.864885465,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -7.45954186,
"band_gap": 0.1017999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.430000Z",
"spacegroup": 71
}
]
}