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{
"id": "mp-1184866",
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{
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{
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"structure_string": "Sm1 In1 Ag2\n1.0\n0.000000 3.546871 3.546871\n3.546871 0.000000 3.546871\n3.546871 3.546871 0.000000\nSm In Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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"spacegroup": 225
},
{
"id": "mp-19386",
"created_at": "2022-09-04T14:43:18.225565Z",
"structure_string": "Sr3 V2 O8\n1.0\n6.951108 -2.861315 0.000000\n6.951108 2.861315 0.000000\n5.773293 0.000000 4.813951\nSr V O\n3 2 8\ndirect\n0.798709 0.798709 0.798709 Sr\n0.201291 0.201291 0.201291 Sr\n0.000000 0.000000 0.000000 Sr\n0.594110 0.594110 0.594110 V\n0.405890 0.405890 0.405890 V\n0.232789 0.731726 0.731726 O\n0.731726 0.232789 0.731726 O\n0.731726 0.731726 0.232789 O\n0.767211 0.268274 0.268274 O\n0.268274 0.767211 0.268274 O\n0.320848 0.320848 0.320848 O\n0.679152 0.679152 0.679152 O\n0.268274 0.268274 0.767211 O\n",
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"formula_full": "Sr3 V2 O8",
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{
"id": "mp-1263953",
"created_at": "2022-09-04T14:43:18.227826Z",
"structure_string": "Mg6 Fe4 Si8 O28\n1.0\n3.826806 8.427500 0.000000\n-3.826806 8.427500 0.000000\n0.000000 5.574379 8.307613\nMg Fe Si O\n6 4 8 28\ndirect\n0.068947 0.268303 0.110530 Mg\n0.731697 0.931053 0.389470 Mg\n0.268303 0.068947 0.610530 Mg\n0.394502 0.605498 0.750000 Mg\n0.931053 0.731697 0.889470 Mg\n0.605498 0.394502 0.250000 Mg\n0.798625 0.201375 0.750000 Fe\n0.201375 0.798625 0.250000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.544734 0.086793 0.706216 Si\n0.086793 0.544734 0.206216 Si\n0.517940 0.247943 0.100526 Si\n0.247943 0.517940 0.600526 Si\n0.913207 0.455266 0.793784 Si\n0.482060 0.752057 0.899474 Si\n0.752057 0.482060 0.399474 Si\n0.455266 0.913207 0.293784 Si\n0.830362 0.305163 0.329509 O\n0.956706 0.888589 0.419398 O\n0.457219 0.636097 0.089406 O\n0.888589 0.956706 0.919398 O\n0.239388 0.973230 0.303751 O\n0.066297 0.504258 0.626796 O\n0.636097 0.457219 0.589406 O\n0.026770 0.760612 0.196249 O\n0.933703 0.495742 0.373204 O\n0.618846 0.685171 0.274742 O\n0.043294 0.111411 0.580602 O\n0.760612 0.026770 0.696249 O\n0.495742 0.933703 0.873204 O\n0.305163 0.830362 0.829509 O\n0.685171 0.618846 0.774742 O\n0.973230 0.239388 0.803751 O\n0.920495 0.482070 0.938496 O\n0.381154 0.314829 0.725258 O\n0.517930 0.079505 0.561504 O\n0.314829 0.381154 0.225258 O\n0.504258 0.066297 0.126796 O\n0.111411 0.043294 0.080602 O\n0.482070 0.920495 0.438496 O\n0.542781 0.363903 0.910594 O\n0.079505 0.517930 0.061504 O\n0.363903 0.542781 0.410594 O\n0.694837 0.169638 0.170491 O\n0.169638 0.694837 0.670491 O\n",
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"elements": [
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"formula_full": "Mg6 Fe4 Si8 O28",
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{
"id": "mp-1217275",
"created_at": "2022-09-04T14:43:18.228418Z",
"structure_string": "Ti2 Fe1 B6 Os6 Rh3\n1.0\n4.382101 -7.693366 0.000000\n4.382101 7.693366 0.000000\n0.000000 0.000000 3.060959\nTi Fe B Os Rh\n2 1 6 6 3\ndirect\n0.998202 0.585003 0.000000 Ti\n0.585003 0.998202 0.000000 Ti\n0.402331 0.402331 0.000000 Fe\n0.333050 0.667332 0.000000 B\n0.667332 0.333050 0.000000 B\n0.239819 0.239819 0.500000 B\n0.997072 0.787256 0.500000 B\n0.787256 0.997072 0.500000 B\n0.003313 0.003313 0.500000 B\n0.185347 0.466303 0.500000 Os\n0.285046 0.818913 0.500000 Os\n0.531453 0.708870 0.500000 Os\n0.466303 0.185347 0.500000 Os\n0.818913 0.285046 0.500000 Os\n0.708870 0.531453 0.500000 Os\n0.997058 0.171972 0.000000 Rh\n0.171972 0.997058 0.000000 Rh\n0.821761 0.821761 0.000000 Rh\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:43:18.267455Z",
"structure_string": "Ba4 Na1 Bi3 O12\n1.0\n-4.349661 4.349661 4.349661\n4.349661 -4.349661 4.349661\n4.349661 4.349661 -4.349661\nBa Na Bi O\n4 1 3 12\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.734917 0.734917 0.000000 O\n0.250000 0.500000 0.750000 O\n0.265083 0.000000 0.265083 O\n0.500000 0.750000 0.250000 O\n0.750000 0.250000 0.500000 O\n0.750000 0.500000 0.250000 O\n0.000000 0.734917 0.734917 O\n0.000000 0.265083 0.265083 O\n0.265083 0.265083 0.000000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.734917 0.000000 0.734917 O\n",
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{
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"structure_string": "Li12 V4 O16\n1.0\n5.175642 0.000000 0.000000\n0.000000 6.409420 0.000000\n0.000000 0.000000 11.014794\nLi V O\n12 4 16\ndirect\n0.191216 0.996270 0.665795 Li\n0.808784 0.496270 0.334205 Li\n0.308784 0.996270 0.165795 Li\n0.808784 0.003730 0.334205 Li\n0.306330 0.750000 0.921817 Li\n0.193670 0.750000 0.421817 Li\n0.691216 0.003730 0.834205 Li\n0.806330 0.250000 0.578183 Li\n0.691216 0.496270 0.834205 Li\n0.191216 0.503730 0.665795 Li\n0.308784 0.503730 0.165795 Li\n0.693670 0.250000 0.078183 Li\n0.186836 0.250000 0.913177 V\n0.813164 0.750000 0.086823 V\n0.686836 0.750000 0.586823 V\n0.313164 0.250000 0.413177 V\n0.701777 0.750000 0.937771 O\n0.348427 0.750000 0.586689 O\n0.203027 0.472571 0.337568 O\n0.203027 0.027429 0.337568 O\n0.201777 0.250000 0.562229 O\n0.703027 0.527429 0.162432 O\n0.796973 0.972571 0.662432 O\n0.703027 0.972571 0.162432 O\n0.298223 0.250000 0.062229 O\n0.798223 0.750000 0.437771 O\n0.296973 0.027429 0.837568 O\n0.796973 0.527429 0.662432 O\n0.651573 0.250000 0.413311 O\n0.151573 0.750000 0.086689 O\n0.848427 0.250000 0.913311 O\n0.296973 0.472571 0.837568 O\n",
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{
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{
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"structure_string": "Cs2 Rb1 Sb1 Br6\n1.0\n0.000000 6.100958 6.100958\n6.100958 0.000000 6.100958\n6.100958 6.100958 0.000000\nCs Rb Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n0.769058 0.230942 0.230942 Br\n0.230942 0.230942 0.769058 Br\n0.230942 0.769058 0.769058 Br\n0.230942 0.769058 0.230942 Br\n0.769058 0.230942 0.769058 Br\n0.769058 0.769058 0.230942 Br\n",
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{
"id": "mp-657233",
"created_at": "2022-09-04T14:43:18.252372Z",
"structure_string": "Eu4 Tl4 P4 S16\n1.0\n6.639595 0.000000 0.000000\n0.000000 9.006255 0.000000\n0.000000 0.000000 12.151708\nEu Tl P S\n4 4 4 16\ndirect\n0.250000 0.395170 0.143410 Eu\n0.750000 0.604830 0.856590 Eu\n0.750000 0.895170 0.356590 Eu\n0.250000 0.104830 0.643410 Eu\n0.250000 0.868573 0.103730 Tl\n0.750000 0.368573 0.396270 Tl\n0.250000 0.631427 0.603730 Tl\n0.750000 0.131427 0.896270 Tl\n0.250000 0.122681 0.346413 P\n0.750000 0.877319 0.653587 P\n0.750000 0.622681 0.153587 P\n0.250000 0.377319 0.846413 P\n0.498259 0.366525 0.744083 S\n0.250000 0.573436 0.933090 S\n0.750000 0.073436 0.566910 S\n0.250000 0.926564 0.433090 S\n0.750000 0.426564 0.066910 S\n0.250000 0.196228 0.948970 S\n0.501741 0.866525 0.755917 S\n0.498259 0.133475 0.244083 S\n0.250000 0.303772 0.448970 S\n0.501741 0.633475 0.255917 S\n0.750000 0.803772 0.051030 S\n0.998259 0.866525 0.755917 S\n0.001741 0.133475 0.244083 S\n0.998259 0.633475 0.255917 S\n0.750000 0.696228 0.551030 S\n0.001741 0.366525 0.744083 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Eu",
"Tl",
"P",
"S"
],
"chemical_system": "Eu-P-S-Tl",
"density": 4.712842128866323,
"density_atomic": 0.038533182358527644,
"volume": 726.6464456394274,
"volume_molar": 15.628454208551142,
"formula_full": "Eu4 Tl4 P4 S16",
"formula_reduced": "EuTlPS4",
"formula_anonymous": "ABCD4",
"energy": -171.73508702,
"energy_per_atom": -6.133395965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.68708702,
"band_gap": 0.0566000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9974918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.242000Z",
"spacegroup": 62
},
{
"id": "mp-29870",
"created_at": "2022-09-04T14:43:18.253732Z",
"structure_string": "Ir2 Cl8 F12\n1.0\n11.415986 0.000000 0.000000\n0.000000 5.465329 0.000000\n0.000000 0.260592 7.739645\nIr Cl F\n2 8 12\ndirect\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.856120 0.760662 0.960824 Cl\n0.356120 0.239338 0.539176 Cl\n0.143880 0.239338 0.039176 Cl\n0.643880 0.760662 0.460824 Cl\n0.848345 0.037412 0.117852 Cl\n0.348345 0.962588 0.382148 Cl\n0.151655 0.962588 0.882148 Cl\n0.651655 0.037412 0.617852 Cl\n0.070391 0.631024 0.295848 F\n0.570391 0.368976 0.204152 F\n0.929609 0.368976 0.704152 F\n0.429609 0.631024 0.795848 F\n0.870862 0.389577 0.368906 F\n0.370862 0.610423 0.131094 F\n0.129138 0.610423 0.631094 F\n0.629138 0.389577 0.868906 F\n0.079944 0.202709 0.467801 F\n0.579944 0.797291 0.032199 F\n0.420056 0.202709 0.967801 F\n0.920056 0.797291 0.532199 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ir",
"Cl",
"F"
],
"chemical_system": "Cl-F-Ir",
"density": 3.081237343434807,
"density_atomic": 0.04555876069021035,
"volume": 482.8928545619405,
"volume_molar": 13.218403373500973,
"formula_full": "Ir2 Cl8 F12",
"formula_reduced": "Ir(Cl2F3)2",
"formula_anonymous": "AB4C6",
"energy": -81.26011502,
"energy_per_atom": -3.693641591818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.71611502,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9912359,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.009000Z",
"spacegroup": 14
}
]
}