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{
"id": "mp-973792",
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{
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{
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"structure_string": "Ni3 Cl6 O12\n1.0\n6.582652 0.000000 0.000000\n0.419195 6.645813 0.000000\n1.653537 0.207332 12.156502\nNi Cl O\n3 6 12\ndirect\n0.582561 0.595167 0.505786 Ni\n0.998311 0.001681 0.294159 Ni\n0.974740 0.008481 0.802141 Ni\n0.997999 0.496855 0.960409 Cl\n0.534044 0.001080 0.917752 Cl\n0.913502 0.524197 0.499287 Cl\n0.516051 0.916601 0.500253 Cl\n0.489915 0.463905 0.362623 Cl\n0.464857 0.468467 0.664141 Cl\n0.081835 0.040290 0.023874 O\n0.954271 0.977588 0.969373 O\n0.966836 0.055752 0.451082 O\n0.055518 0.938696 0.513030 O\n0.792347 0.004723 0.237765 O\n0.226970 0.964082 0.231197 O\n0.089664 0.433295 0.222233 O\n0.942293 0.555763 0.237786 O\n0.239359 0.028694 0.761788 O\n0.699211 0.006125 0.806973 O\n0.030074 0.567273 0.733660 O\n0.949641 0.451285 0.804687 O\n",
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},
{
"id": "mp-1173753",
"created_at": "2022-09-04T14:46:54.304109Z",
"structure_string": "Na4 Ga4 Se6\n1.0\n6.115031 3.457259 0.000000\n-6.115031 3.457259 0.000000\n0.000000 2.357362 8.385212\nNa Ga Se\n4 4 6\ndirect\n0.666637 0.333363 0.000000 Na\n0.333363 0.666637 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.881768 0.214876 0.354144 Ga\n0.785124 0.118232 0.645856 Ga\n0.214876 0.881768 0.354144 Ga\n0.118232 0.785124 0.645856 Ga\n0.414345 0.072022 0.761892 Se\n0.072022 0.414345 0.761892 Se\n0.927978 0.585655 0.238108 Se\n0.753515 0.753515 0.761462 Se\n0.585655 0.927978 0.238108 Se\n0.246485 0.246485 0.238538 Se\n",
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"spacegroup": 12
},
{
"id": "mp-21024",
"created_at": "2022-09-04T14:41:53.569697Z",
"structure_string": "Sr2 In4 Pd2\n1.0\n2.303405 -5.484818 0.000000\n2.303405 5.484818 0.000000\n0.000000 0.000000 8.018383\nSr In Pd\n2 4 2\ndirect\n0.939248 0.060752 0.750000 Sr\n0.060752 0.939248 0.250000 Sr\n0.651617 0.348383 0.945627 In\n0.348383 0.651617 0.054373 In\n0.348383 0.651617 0.445627 In\n0.651617 0.348383 0.554373 In\n0.219965 0.780035 0.750000 Pd\n0.780035 0.219965 0.250000 Pd\n",
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"elements": [
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"density": 6.94486227651549,
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"volume": 202.60460800204967,
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"formula_full": "Sr2 In4 Pd2",
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"updated_at": "2021-11-28T01:35:35.606000Z",
"spacegroup": 63
},
{
"id": "mp-703293",
"created_at": "2022-09-04T14:46:31.048419Z",
"structure_string": "P20 H4 C4 N12 Cl72\n1.0\n8.309244 -11.069598 0.000000\n8.309244 11.069598 0.000000\n0.000000 0.000000 15.418926\nP H C N Cl\n20 4 4 12 72\ndirect\n0.436157 0.436157 0.288940 P\n0.563843 0.563843 0.711060 P\n0.063843 0.063843 0.788940 P\n0.936157 0.936157 0.211060 P\n0.257494 0.257494 0.237560 P\n0.742506 0.742506 0.762440 P\n0.242506 0.242506 0.737560 P\n0.757494 0.757494 0.262440 P\n0.614498 0.359112 0.271878 P\n0.640888 0.385502 0.728122 P\n0.140888 0.885502 0.771878 P\n0.114498 0.859112 0.228122 P\n0.385502 0.640888 0.728122 P\n0.359112 0.614498 0.271878 P\n0.859112 0.114498 0.228122 P\n0.885502 0.140888 0.771878 P\n0.500000 0.000000 0.500000 P\n0.000000 0.500000 0.500000 P\n0.500000 0.000000 0.000000 P\n0.000000 0.500000 0.000000 P\n0.000115 0.000115 0.600964 H\n0.999885 0.999885 0.399036 H\n0.499885 0.499885 0.100964 H\n0.500115 0.500115 0.899036 H\n0.030814 0.030814 0.537317 C\n0.969186 0.969186 0.462683 C\n0.469186 0.469186 0.037317 C\n0.530814 0.530814 0.962683 C\n0.350009 0.350009 0.243992 N\n0.649991 0.649991 0.756008 N\n0.149991 0.149991 0.743992 N\n0.850009 0.850009 0.256008 N\n0.546767 0.431653 0.263497 N\n0.568347 0.453233 0.736503 N\n0.068347 0.953233 0.763497 N\n0.046767 0.931653 0.236503 N\n0.453233 0.568347 0.736503 N\n0.431653 0.546767 0.263497 N\n0.931653 0.046767 0.236503 N\n0.953233 0.068347 0.763497 N\n0.418395 0.418395 0.419627 Cl\n0.581605 0.581605 0.580373 Cl\n0.081605 0.081605 0.919627 Cl\n0.918395 0.918395 0.080373 Cl\n0.199891 0.199891 0.351392 Cl\n0.800109 0.800109 0.648608 Cl\n0.300109 0.300109 0.851392 Cl\n0.699891 0.699891 0.148608 Cl\n0.285174 0.143772 0.172363 Cl\n0.856228 0.714826 0.827637 Cl\n0.356228 0.214826 0.672363 Cl\n0.785174 0.643772 0.327637 Cl\n0.714826 0.856228 0.827637 Cl\n0.143772 0.285174 0.172363 Cl\n0.643772 0.785174 0.327637 Cl\n0.214826 0.356228 0.672363 Cl\n0.685861 0.368308 0.385647 Cl\n0.631692 0.314139 0.614353 Cl\n0.131692 0.814139 0.885647 Cl\n0.185861 0.868308 0.114353 Cl\n0.314139 0.631692 0.614353 Cl\n0.368308 0.685861 0.385647 Cl\n0.868308 0.185861 0.114353 Cl\n0.814139 0.131692 0.885647 Cl\n0.545799 0.213397 0.255793 Cl\n0.786603 0.454201 0.744207 Cl\n0.286603 0.954201 0.755793 Cl\n0.045799 0.713397 0.244207 Cl\n0.454201 0.786603 0.744207 Cl\n0.213397 0.545799 0.255793 Cl\n0.713397 0.045799 0.244207 Cl\n0.954201 0.286603 0.755793 Cl\n0.723710 0.392517 0.183747 Cl\n0.607483 0.276290 0.816253 Cl\n0.107483 0.776290 0.683747 Cl\n0.223710 0.892517 0.316253 Cl\n0.276290 0.607483 0.816253 Cl\n0.392517 0.723710 0.183747 Cl\n0.892517 0.223710 0.316253 Cl\n0.776290 0.107483 0.683747 Cl\n0.488134 0.961052 0.362663 Cl\n0.038948 0.511866 0.637337 Cl\n0.538948 0.011866 0.862663 Cl\n0.988134 0.461052 0.137337 Cl\n0.511866 0.038948 0.637337 Cl\n0.961052 0.488134 0.362663 Cl\n0.461052 0.988134 0.137337 Cl\n0.011866 0.538948 0.862663 Cl\n0.430630 0.119692 0.474692 Cl\n0.880308 0.569370 0.525308 Cl\n0.380308 0.069370 0.974692 Cl\n0.930630 0.619692 0.025308 Cl\n0.569370 0.880308 0.525308 Cl\n0.119692 0.430630 0.474692 Cl\n0.619692 0.930630 0.025308 Cl\n0.069370 0.380308 0.974692 Cl\n0.647232 0.103756 0.477371 Cl\n0.896244 0.352768 0.522629 Cl\n0.396244 0.852768 0.977371 Cl\n0.147232 0.603756 0.022629 Cl\n0.352768 0.896244 0.522629 Cl\n0.103756 0.647232 0.477371 Cl\n0.603756 0.147232 0.022629 Cl\n0.852768 0.396244 0.977371 Cl\n0.158271 0.026184 0.531587 Cl\n0.973816 0.841729 0.468413 Cl\n0.473816 0.341729 0.031587 Cl\n0.658271 0.526184 0.968413 Cl\n0.841729 0.973816 0.468413 Cl\n0.026184 0.158271 0.531587 Cl\n0.526184 0.658271 0.968413 Cl\n0.341729 0.473816 0.031587 Cl\n",
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"formula_full": "P20 H4 C4 N12 Cl72",
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{
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"structure_string": "La1 Yb1 Zn2\n1.0\n0.000000 3.699987 3.699987\n3.699987 0.000000 3.699987\n3.699987 3.699987 0.000000\nLa Yb Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Yb\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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{
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{
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"id": "mp-1018940",
"created_at": "2022-09-04T14:42:19.366817Z",
"structure_string": "Pr2 Se4\n1.0\n4.187245 0.000000 0.000000\n0.000000 4.187245 0.000000\n0.000000 0.000000 8.667653\nPr Se\n2 4\ndirect\n0.000000 0.500000 0.725512 Pr\n0.500000 0.000000 0.274488 Pr\n0.000000 0.500000 0.367086 Se\n0.500000 0.000000 0.632914 Se\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pr",
"Se"
],
"chemical_system": "Pr-Se",
"density": 6.530427477661703,
"density_atomic": 0.03948144039586814,
"volume": 151.97013938295723,
"volume_molar": 15.253092844683133,
"formula_full": "Pr2 Se4",
"formula_reduced": "PrSe2",
"formula_anonymous": "AB2",
"energy": -35.08573655,
"energy_per_atom": -5.847622758333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.19773655,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.83e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.439000Z",
"spacegroup": 129
},
{
"id": "mp-27916",
"created_at": "2022-09-04T14:41:24.659820Z",
"structure_string": "Ag1 Bi1 Se2\n1.0\n6.741203 -2.100115 0.000000\n6.741203 2.100115 0.000000\n6.086945 0.000000 3.578184\nAg Bi Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Bi\n0.254161 0.254161 0.254161 Se\n0.745839 0.745839 0.745839 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ag",
"Bi",
"Se"
],
"chemical_system": "Ag-Bi-Se",
"density": 7.781403540067989,
"density_atomic": 0.039480881797865984,
"volume": 101.31485969536293,
"volume_molar": 15.253308654128157,
"formula_full": "Ag1 Bi1 Se2",
"formula_reduced": "AgBiSe2",
"formula_anonymous": "ABC2",
"energy": -15.69348729,
"energy_per_atom": -3.9233718225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.74948729,
"band_gap": 0.2403000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015212,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.987000Z",
"spacegroup": 166
}
]
}