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{
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"results": [
{
"id": "mp-1094851",
"created_at": "2022-09-04T14:40:37.786381Z",
"structure_string": "Mg1 Cd3\n1.0\n3.176500 0.000000 0.000000\n0.000000 5.220361 0.000000\n0.000000 0.000000 5.354475\nMg Cd\n1 3\ndirect\n0.000000 0.500000 0.335817 Mg\n0.000000 0.000000 0.002327 Cd\n0.500000 0.000000 0.497970 Cd\n0.500000 0.500000 0.830552 Cd\n",
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"density": 6.761401993328155,
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"volume": 88.79045701658131,
"volume_molar": 13.367715757464559,
"formula_full": "Mg1 Cd3",
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{
"id": "mp-976223",
"created_at": "2022-09-04T14:47:56.461039Z",
"structure_string": "K6 Sr2\n1.0\n4.603434 -7.973382 0.000000\n4.603434 7.973382 0.000000\n0.000000 0.000000 7.510620\nK Sr\n6 2\ndirect\n0.167943 0.335886 0.250000 K\n0.664114 0.832057 0.250000 K\n0.167943 0.832057 0.250000 K\n0.832057 0.664114 0.750000 K\n0.335886 0.167943 0.750000 K\n0.832057 0.167943 0.750000 K\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"chemical_system": "K-Sr",
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"formula_full": "K6 Sr2",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.146000Z",
"spacegroup": 194
},
{
"id": "mp-1184688",
"created_at": "2022-09-04T14:42:04.153480Z",
"structure_string": "Hg6 Ge2\n1.0\n3.235229 -5.603581 0.000000\n3.235229 5.603581 0.000000\n0.000000 0.000000 5.247244\nHg Ge\n6 2\ndirect\n0.168634 0.337268 0.250000 Hg\n0.662732 0.831366 0.250000 Hg\n0.168634 0.831366 0.250000 Hg\n0.831366 0.662732 0.750000 Hg\n0.337268 0.168634 0.750000 Hg\n0.831366 0.168634 0.750000 Hg\n0.333333 0.666667 0.750000 Ge\n0.666667 0.333333 0.250000 Ge\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Ge"
],
"chemical_system": "Ge-Hg",
"density": 11.772566659153727,
"density_atomic": 0.04204923032126265,
"volume": 190.25318510894868,
"volume_molar": 14.321643259555312,
"formula_full": "Hg6 Ge2",
"formula_reduced": "Hg3Ge",
"formula_anonymous": "AB3",
"energy": -9.02882372,
"energy_per_atom": -1.128602965,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -9.02882372,
"band_gap": 0.0,
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"total_magnetization": 0.0001454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.307000Z",
"spacegroup": 194
},
{
"id": "mp-1096026",
"created_at": "2022-09-04T14:46:52.316055Z",
"structure_string": "Ca2 Zn1 Sn1\n1.0\n-6.201203 6.348346 8.962368\n6.201203 -6.348346 8.962368\n6.201203 6.348346 -8.962368\nCa Zn Sn\n2 1 1\ndirect\n0.000000 0.258552 0.258552 Ca\n0.000000 0.741448 0.741448 Ca\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"Sn"
],
"chemical_system": "Ca-Sn-Zn",
"density": 0.3109466469599636,
"density_atomic": 0.0028342665443042976,
"volume": 1411.299868051699,
"volume_molar": 212.47616149941894,
"formula_full": "Ca2 Zn1 Sn1",
"formula_reduced": "Ca2ZnSn",
"formula_anonymous": "ABC2",
"energy": -4.51416422,
"energy_per_atom": -1.128541055,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -4.51416422,
"band_gap": 0.0038999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0013837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.184000Z",
"spacegroup": 71
},
{
"id": "mp-1093889",
"created_at": "2022-09-04T14:45:30.779851Z",
"structure_string": "Li2 Zn1 Ag1\n1.0\n-5.335764 5.479025 7.741923\n5.335764 -5.479025 7.741923\n5.335764 5.479025 -7.741923\nLi Zn Ag\n2 1 1\ndirect\n0.000000 0.257928 0.257928 Li\n0.000000 0.742072 0.742072 Li\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Zn",
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],
"chemical_system": "Ag-Li-Zn",
"density": 0.34328240495637835,
"density_atomic": 0.004418259885259276,
"volume": 905.333797440317,
"volume_molar": 136.3011890742729,
"formula_full": "Li2 Zn1 Ag1",
"formula_reduced": "Li2ZnAg",
"formula_anonymous": "ABC2",
"energy": -4.51333639,
"energy_per_atom": -1.1283340975,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -4.51333639,
"band_gap": 0.5495000000000001,
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"total_magnetization": 0.9999716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.399000Z",
"spacegroup": 71
},
{
"id": "mp-1093817",
"created_at": "2022-09-04T14:48:17.612484Z",
"structure_string": "Cs2 Hg1 Au1\n1.0\n-6.697491 7.474480 9.449568\n6.697491 -7.474480 9.449568\n6.697491 7.474480 -9.449568\nCs Hg Au\n2 1 1\ndirect\n0.775881 0.000000 0.775881 Cs\n0.224119 0.000000 0.224119 Cs\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cs",
"Hg",
"Au"
],
"chemical_system": "Au-Cs-Hg",
"density": 0.5821544230414218,
"density_atomic": 0.002113951029902571,
"volume": 1892.191419488253,
"volume_molar": 284.87607682556165,
"formula_full": "Cs2 Hg1 Au1",
"formula_reduced": "Cs2HgAu",
"formula_anonymous": "ABC2",
"energy": -4.51303876,
"energy_per_atom": -1.12825969,
"energy_above_hull": null,
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"energy_uncorrected": -4.51303876,
"band_gap": 0.0933999999999999,
"is_gap_direct": false,
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"total_magnetization": 0.9996303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.676000Z",
"spacegroup": 71
},
{
"id": "mp-1184012",
"created_at": "2022-09-04T14:43:39.108013Z",
"structure_string": "Cs1 Yb3\n1.0\n0.000000 4.661493 4.661493\n4.661493 0.000000 4.661493\n4.661493 4.661493 0.000000\nCs Yb\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Yb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cs",
"Yb"
],
"chemical_system": "Cs-Yb",
"density": 5.34451796730089,
"density_atomic": 0.019744897632918697,
"volume": 202.583982675666,
"volume_molar": 30.49973148485655,
"formula_full": "Cs1 Yb3",
"formula_reduced": "CsYb3",
"formula_anonymous": "AB3",
"energy": -4.5098358,
"energy_per_atom": -1.12745895,
"energy_above_hull": null,
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"energy_uncorrected": -4.5098358,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0777265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.779000Z",
"spacegroup": 225
},
{
"id": "mp-17974",
"created_at": "2022-09-04T14:42:42.290486Z",
"structure_string": "Na12 Hg8\n1.0\n8.544427 0.000000 0.000000\n0.000000 8.544427 0.000000\n0.000000 0.000000 7.925785\nNa Hg\n12 8\ndirect\n0.706275 0.293725 0.000000 Na\n0.293725 0.706275 0.000000 Na\n0.206275 0.206275 0.500000 Na\n0.000000 0.500000 0.250000 Na\n0.500000 0.000000 0.750000 Na\n0.141470 0.141470 0.000000 Na\n0.358530 0.641470 0.500000 Na\n0.641470 0.358530 0.500000 Na\n0.858530 0.858530 0.000000 Na\n0.500000 0.000000 0.250000 Na\n0.793725 0.793725 0.500000 Na\n0.000000 0.500000 0.750000 Na\n0.873152 0.126848 0.306197 Hg\n0.373152 0.373152 0.806197 Hg\n0.373152 0.373152 0.193803 Hg\n0.873152 0.126848 0.693803 Hg\n0.126848 0.873152 0.306197 Hg\n0.626848 0.626848 0.806197 Hg\n0.626848 0.626848 0.193803 Hg\n0.126848 0.873152 0.693803 Hg\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Na",
"Hg"
],
"chemical_system": "Hg-Na",
"density": 5.396804863955903,
"density_atomic": 0.03456382686762025,
"volume": 578.6396302874728,
"volume_molar": 17.4232465145276,
"formula_full": "Na12 Hg8",
"formula_reduced": "Na3Hg2",
"formula_anonymous": "A2B3",
"energy": -22.54389319,
"energy_per_atom": -1.1271946595,
"energy_above_hull": null,
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"energy_uncorrected": -22.54389319,
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"total_magnetization": 1.32e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.204000Z",
"spacegroup": 136
},
{
"id": "mp-863648",
"created_at": "2022-09-04T14:47:32.934803Z",
"structure_string": "Ca2 Hg6\n1.0\n3.378380 -5.851526 0.000000\n3.378380 5.851526 0.000000\n0.000000 0.000000 5.210899\nCa Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Ca\n0.666667 0.333333 0.250000 Ca\n0.163444 0.326889 0.250000 Hg\n0.673111 0.836556 0.250000 Hg\n0.163444 0.836556 0.250000 Hg\n0.836556 0.673111 0.750000 Hg\n0.326889 0.163444 0.750000 Hg\n0.836556 0.163444 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Hg"
],
"chemical_system": "Ca-Hg",
"density": 10.346441289806645,
"density_atomic": 0.03883020642508743,
"volume": 206.025173093887,
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"formula_full": "Ca2 Hg6",
"formula_reduced": "CaHg3",
"formula_anonymous": "AB3",
"energy": -9.01359242,
"energy_per_atom": -1.1266990525,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:15.981000Z",
"spacegroup": 194
},
{
"id": "mp-1096725",
"created_at": "2022-09-04T14:47:25.165518Z",
"structure_string": "Na1 Hg2 Pd1\n1.0\n-5.636993 6.228374 8.666870\n5.636993 -6.228374 8.666870\n5.636993 6.228374 -8.666870\nNa Hg Pd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.265250 0.265250 Hg\n0.000000 0.734750 0.734750 Hg\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 4,
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"elements": [
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"Pd"
],
"chemical_system": "Hg-Na-Pd",
"density": 0.7238748983064437,
"density_atomic": 0.0032863630504252023,
"volume": 1217.1509777297626,
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"formula_full": "Na1 Hg2 Pd1",
"formula_reduced": "NaHg2Pd",
"formula_anonymous": "ABC2",
"energy": -4.49831155,
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"updated_at": "2021-11-28T01:38:11.686000Z",
"spacegroup": 71
},
{
"id": "mp-1096684",
"created_at": "2022-09-04T14:42:50.486442Z",
"structure_string": "Li2 Cd1 Ag1\n1.0\n-5.463878 5.614969 7.931864\n5.463878 -5.614969 7.931864\n5.463878 5.614969 -7.931864\nLi Cd Ag\n2 1 1\ndirect\n0.000000 0.236069 0.236069 Li\n0.000000 0.763931 0.763931 Li\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.399466556146876,
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"volume": 973.3826637015625,
"volume_molar": 146.5461853538638,
"formula_full": "Li2 Cd1 Ag1",
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"formula_anonymous": "ABC2",
"energy": -4.49437143,
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"updated_at": "2021-11-28T01:35:50.675000Z",
"spacegroup": 71
},
{
"id": "mp-1186894",
"created_at": "2022-09-04T14:42:22.577930Z",
"structure_string": "Rb3 Mg3\n1.0\n2.100575 -15.543725 0.000000\n2.100575 15.543725 0.000000\n0.000000 0.000000 4.926403\nRb Mg\n3 3\ndirect\n0.961608 0.038392 0.000000 Rb\n0.722178 0.277822 0.000000 Rb\n0.093332 0.906668 0.500000 Rb\n0.334406 0.665594 0.000000 Mg\n0.396927 0.603073 0.500000 Mg\n0.824883 0.175117 0.500000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Mg"
],
"chemical_system": "Mg-Rb",
"density": 1.699854956640773,
"density_atomic": 0.018650823927260744,
"volume": 321.70160543042687,
"volume_molar": 32.28887251033351,
"formula_full": "Rb3 Mg3",
"formula_reduced": "RbMg",
"formula_anonymous": "AB",
"energy": -6.73276124,
"energy_per_atom": -1.1221268733333334,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:44.486000Z",
"spacegroup": 38
}
]
}