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{
"id": "mp-1191195",
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{
"id": "mp-21515",
"created_at": "2022-09-04T14:48:28.116340Z",
"structure_string": "Fe6 S8\n1.0\n0.000000 4.741525 4.741525\n4.741525 0.000000 4.741525\n4.741525 4.741525 0.000000\nFe S\n6 8\ndirect\n0.125000 0.125000 0.625000 Fe\n0.125000 0.625000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Fe\n0.369935 0.369935 0.369935 S\n0.359805 0.880065 0.880065 S\n0.880065 0.880065 0.359805 S\n0.880065 0.359805 0.880065 S\n0.369935 0.369935 0.890195 S\n0.369935 0.890195 0.369935 S\n0.880065 0.880065 0.880065 S\n0.890195 0.369935 0.369935 S\n",
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{
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"created_at": "2022-09-04T14:48:28.694735Z",
"structure_string": "Na2 In2\n1.0\n0.000000 3.728903 3.728903\n3.728903 0.000000 3.728903\n3.728903 3.728903 0.000000\nNa In\n2 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 In\n0.750000 0.750000 0.750000 In\n",
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{
"id": "mp-638586",
"created_at": "2022-09-04T14:48:28.618745Z",
"structure_string": "Te6 Pd26\n1.0\n0.000000 6.448561 6.448561\n6.448561 0.000000 6.448561\n6.448561 6.448561 0.000000\nTe Pd\n6 26\ndirect\n0.500000 0.500000 0.500000 Te\n0.625000 0.125000 0.125000 Te\n0.125000 0.125000 0.125000 Te\n0.125000 0.125000 0.625000 Te\n0.125000 0.625000 0.125000 Te\n0.750000 0.750000 0.750000 Te\n0.384711 0.384711 0.384711 Pd\n0.000000 0.000000 0.000000 Pd\n0.761956 0.761956 0.238044 Pd\n0.384711 0.384711 0.845866 Pd\n0.625000 0.625000 0.625000 Pd\n0.865289 0.404134 0.865289 Pd\n0.761956 0.238044 0.761956 Pd\n0.845866 0.384711 0.384711 Pd\n0.238044 0.238044 0.761956 Pd\n0.488044 0.488044 0.011956 Pd\n0.238044 0.761956 0.238044 Pd\n0.865289 0.865289 0.865289 Pd\n0.865289 0.865289 0.404134 Pd\n0.761956 0.238044 0.238044 Pd\n0.125000 0.625000 0.625000 Pd\n0.011956 0.488044 0.488044 Pd\n0.250000 0.250000 0.250000 Pd\n0.011956 0.011956 0.488044 Pd\n0.011956 0.488044 0.011956 Pd\n0.625000 0.625000 0.125000 Pd\n0.488044 0.011956 0.011956 Pd\n0.488044 0.011956 0.488044 Pd\n0.404134 0.865289 0.865289 Pd\n0.384711 0.845866 0.384711 Pd\n0.238044 0.761956 0.761956 Pd\n0.625000 0.125000 0.625000 Pd\n",
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"density": 10.937430187845424,
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"formula_full": "Te6 Pd26",
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{
"id": "mp-754818",
"created_at": "2022-09-04T14:48:29.560379Z",
"structure_string": "Na4 Ta4 O12\n1.0\n0.000000 5.248795 5.248795\n5.248795 0.000000 5.248795\n5.248795 5.248795 0.000000\nNa Ta O\n4 4 12\ndirect\n0.125000 0.625000 0.625000 Na\n0.625000 0.625000 0.625000 Na\n0.625000 0.625000 0.125000 Na\n0.625000 0.125000 0.625000 Na\n0.125000 0.125000 0.125000 Ta\n0.625000 0.125000 0.125000 Ta\n0.125000 0.125000 0.625000 Ta\n0.125000 0.625000 0.125000 Ta\n0.805110 0.194890 0.194890 O\n0.444890 0.055110 0.444890 O\n0.444890 0.444890 0.055110 O\n0.055110 0.055110 0.444890 O\n0.055110 0.444890 0.055110 O\n0.194890 0.805110 0.805110 O\n0.055110 0.444890 0.444890 O\n0.194890 0.805110 0.194890 O\n0.805110 0.805110 0.194890 O\n0.194890 0.194890 0.805110 O\n0.805110 0.194890 0.805110 O\n0.444890 0.055110 0.055110 O\n",
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"formula_full": "Na4 Ta4 O12",
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{
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"structure_string": "Gd2 Al4\n1.0\n0.000000 3.957091 3.957091\n3.957091 0.000000 3.957091\n3.957091 3.957091 0.000000\nGd Al\n2 4\ndirect\n0.000000 0.000000 0.000000 Gd\n0.250000 0.250000 0.250000 Gd\n0.625000 0.625000 0.625000 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n",
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{
"id": "mp-647818",
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"structure_string": "Cs2 Ni4 F12\n1.0\n0.000000 5.150657 5.150657\n5.150657 0.000000 5.150657\n5.150657 5.150657 0.000000\nCs Ni F\n2 4 12\ndirect\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Cs\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.625000 0.125000 0.625000 Ni\n0.625000 0.625000 0.625000 Ni\n0.944009 0.555991 0.555991 F\n0.305991 0.305991 0.694009 F\n0.694009 0.694009 0.305991 F\n0.555991 0.944009 0.944009 F\n0.305991 0.694009 0.694009 F\n0.944009 0.944009 0.555991 F\n0.555991 0.944009 0.555991 F\n0.694009 0.305991 0.694009 F\n0.305991 0.694009 0.305991 F\n0.944009 0.555991 0.944009 F\n0.694009 0.305991 0.305991 F\n0.555991 0.555991 0.944009 F\n",
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{
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"structure_string": "Ce8 Fe2\n1.0\n0.000000 5.113732 5.113732\n5.113732 0.000000 5.113732\n5.113732 5.113732 0.000000\nCe Fe\n8 2\ndirect\n0.385777 0.385777 0.385777 Ce\n0.385777 0.385777 0.842669 Ce\n0.385777 0.842669 0.385777 Ce\n0.864223 0.864223 0.407331 Ce\n0.864223 0.864223 0.864223 Ce\n0.842669 0.385777 0.385777 Ce\n0.864223 0.407331 0.864223 Ce\n0.407331 0.864223 0.864223 Ce\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Fe\n",
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{
"id": "mp-1214924",
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{
"id": "mp-1201475",
"created_at": "2022-09-04T14:48:30.501620Z",
"structure_string": "Mg6 Al36 Mo4\n1.0\n0.000000 7.342627 7.342627\n7.342627 0.000000 7.342627\n7.342627 7.342627 0.000000\nMg Al Mo\n6 36 4\ndirect\n0.125000 0.625000 0.625000 Mg\n0.625000 0.125000 0.625000 Mg\n0.625000 0.625000 0.125000 Mg\n0.625000 0.625000 0.625000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.859426 0.859426 0.140574 Al\n0.140574 0.140574 0.859426 Al\n0.859426 0.140574 0.859426 Al\n0.140574 0.859426 0.140574 Al\n0.140574 0.859426 0.859426 Al\n0.859426 0.140574 0.140574 Al\n0.390574 0.390574 0.109426 Al\n0.109426 0.109426 0.390574 Al\n0.390574 0.109426 0.390574 Al\n0.109426 0.390574 0.109426 Al\n0.109426 0.390574 0.390574 Al\n0.390574 0.109426 0.109426 Al\n0.566042 0.300951 0.300951 Al\n0.300951 0.566042 0.832056 Al\n0.300951 0.832056 0.566042 Al\n0.832056 0.300951 0.300951 Al\n0.300951 0.300951 0.566042 Al\n0.566042 0.832056 0.300951 Al\n0.832056 0.566042 0.300951 Al\n0.300951 0.300951 0.832056 Al\n0.300951 0.566042 0.300951 Al\n0.832056 0.300951 0.566042 Al\n0.566042 0.300951 0.832056 Al\n0.300951 0.832056 0.300951 Al\n0.683958 0.949049 0.949049 Al\n0.949049 0.683958 0.417944 Al\n0.949049 0.417944 0.683958 Al\n0.417944 0.949049 0.949049 Al\n0.949049 0.949049 0.683958 Al\n0.683958 0.417944 0.949049 Al\n0.417944 0.683958 0.949049 Al\n0.949049 0.949049 0.417944 Al\n0.949049 0.683958 0.949049 Al\n0.417944 0.949049 0.683958 Al\n0.683958 0.949049 0.417944 Al\n0.949049 0.417944 0.949049 Al\n0.625000 0.125000 0.125000 Mo\n0.125000 0.625000 0.125000 Mo\n0.125000 0.125000 0.625000 Mo\n0.125000 0.125000 0.125000 Mo\n",
"nsites": 46,
"nelements": 3,
"elements": [
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"Al",
"Mo"
],
"chemical_system": "Al-Mg-Mo",
"density": 3.1479208578057833,
"density_atomic": 0.0580996391737958,
"volume": 791.7432991691797,
"volume_molar": 10.365194768225198,
"formula_full": "Mg6 Al36 Mo4",
"formula_reduced": "Mg3(Al9Mo)2",
"formula_anonymous": "A2B3C18",
"energy": -194.68283067,
"energy_per_atom": -4.232235449347826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.68283067,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001202,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:53.345000Z",
"spacegroup": 227
},
{
"id": "mp-1103525",
"created_at": "2022-09-04T14:48:31.073355Z",
"structure_string": "Yb4 Zn2 Se8\n1.0\n0.000000 5.776990 5.776990\n5.776990 0.000000 5.776990\n5.776990 5.776990 0.000000\nYb Zn Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Yb\n0.625000 0.125000 0.625000 Yb\n0.625000 0.625000 0.125000 Yb\n0.625000 0.625000 0.625000 Yb\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.878867 0.373711 0.373711 Se\n0.373711 0.878867 0.373711 Se\n0.373711 0.373711 0.878867 Se\n0.373711 0.373711 0.373711 Se\n0.371133 0.876289 0.876289 Se\n0.876289 0.371133 0.876289 Se\n0.876289 0.876289 0.371133 Se\n0.876289 0.876289 0.876289 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Zn",
"Se"
],
"chemical_system": "Se-Yb-Zn",
"density": 6.264337590861761,
"density_atomic": 0.03630723637769973,
"volume": 385.5980624457261,
"volume_molar": 16.586612920224518,
"formula_full": "Yb4 Zn2 Se8",
"formula_reduced": "Yb2ZnSe4",
"formula_anonymous": "AB2C4",
"energy": -54.93970469,
"energy_per_atom": -3.9242646207142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.16370469,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003732,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:54.278000Z",
"spacegroup": 227
}
]
}