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{
"id": "mp-1366935",
"created_at": "2022-09-04T14:45:19.480586Z",
"structure_string": "Mg4 Sn2 Sb2 O12\n1.0\n7.972564 0.000000 0.000000\n0.000000 5.368584 0.000000\n0.000000 0.022830 5.501444\nMg Sn Sb O\n4 2 2 12\ndirect\n0.750000 0.498704 0.547051 Mg\n0.250000 0.501296 0.452949 Mg\n0.750000 0.999475 0.039367 Mg\n0.250000 0.000525 0.960633 Mg\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.424920 0.667501 0.677390 O\n0.075085 0.825370 0.175381 O\n0.924920 0.332499 0.322610 O\n0.575085 0.174630 0.824619 O\n0.424915 0.825370 0.175381 O\n0.924915 0.174630 0.824619 O\n0.250000 0.128793 0.584452 O\n0.075080 0.667501 0.677390 O\n0.750000 0.639150 0.909919 O\n0.575080 0.332499 0.322610 O\n0.750000 0.871207 0.415548 O\n0.250000 0.360850 0.090081 O\n",
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{
"id": "mp-1198311",
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"structure_string": "Hf5 Tl20 Se20\n1.0\n9.549036 0.000000 0.000000\n-0.019890 9.549254 0.000000\n-4.170720 -4.055431 15.358806\nHf Tl Se\n5 20 20\ndirect\n0.983333 0.315535 0.400318 Hf\n0.016667 0.684465 0.599682 Hf\n0.825549 0.691604 0.800994 Hf\n0.174451 0.308396 0.199006 Hf\n0.000000 0.500000 0.000000 Hf\n0.951870 0.919830 0.199515 Tl\n0.048130 0.080170 0.800485 Tl\n0.784517 0.281182 0.599602 Tl\n0.215483 0.718818 0.400398 Tl\n0.779474 0.914164 0.405985 Tl\n0.220526 0.085836 0.594015 Tl\n0.777811 0.546899 0.204266 Tl\n0.222189 0.453101 0.795734 Tl\n0.624378 0.904423 0.612577 Tl\n0.375622 0.095577 0.387423 Tl\n0.611704 0.299490 0.809376 Tl\n0.388296 0.700510 0.190624 Tl\n0.588479 0.533614 0.401685 Tl\n0.411521 0.466386 0.598315 Tl\n0.420750 0.900018 0.799126 Tl\n0.579250 0.099982 0.200874 Tl\n0.392152 0.281945 0.002998 Tl\n0.607848 0.718055 0.997002 Tl\n0.225457 0.897177 0.991883 Tl\n0.774543 0.102823 0.008117 Tl\n0.938457 0.951491 0.598589 Se\n0.061543 0.048509 0.401411 Se\n0.929897 0.603003 0.422422 Se\n0.070103 0.396997 0.577578 Se\n0.926436 0.767160 0.979548 Se\n0.073564 0.232840 0.020452 Se\n0.910988 0.420076 0.821585 Se\n0.089012 0.579924 0.178415 Se\n0.759058 0.962692 0.807842 Se\n0.240942 0.037308 0.192158 Se\n0.749369 0.614724 0.622919 Se\n0.250631 0.385276 0.377081 Se\n0.556468 0.617296 0.800907 Se\n0.443532 0.382704 0.199093 Se\n0.286855 0.758787 0.603232 Se\n0.713145 0.241213 0.396768 Se\n0.271381 0.571349 0.995648 Se\n0.728619 0.428651 0.004352 Se\n0.094229 0.739531 0.776419 Se\n0.905771 0.260469 0.223581 Se\n",
"nsites": 45,
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"elements": [
"Hf",
"Tl",
"Se"
],
"chemical_system": "Hf-Se-Tl",
"density": 7.777163345885484,
"density_atomic": 0.032131136202889266,
"volume": 1400.51069827881,
"volume_molar": 18.742383468713072,
"formula_full": "Hf5 Tl20 Se20",
"formula_reduced": "Hf(TlSe)4",
"formula_anonymous": "AB4C4",
"energy": -209.14369504000004,
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"updated_at": "2021-11-28T01:36:56.550000Z",
"spacegroup": 2
},
{
"id": "mp-1017461",
"created_at": "2022-09-04T14:45:19.482993Z",
"structure_string": "La2 Mg12 C2\n1.0\n4.583892 0.000000 0.000000\n0.000000 6.805579 0.000000\n0.000000 0.000000 11.664841\nLa Mg C\n2 12 2\ndirect\n0.000000 0.500000 0.302802 La\n0.000000 0.000000 0.802802 La\n0.000000 0.259457 0.077966 Mg\n0.000000 0.740543 0.077966 Mg\n0.000000 0.500000 0.834623 Mg\n0.500000 0.271865 0.925491 Mg\n0.500000 0.728135 0.925491 Mg\n0.500000 0.500000 0.667565 Mg\n0.000000 0.759457 0.577966 Mg\n0.000000 0.240543 0.577966 Mg\n0.000000 0.000000 0.334623 Mg\n0.500000 0.771865 0.425491 Mg\n0.500000 0.228135 0.425491 Mg\n0.500000 0.000000 0.167565 Mg\n0.500000 0.500000 0.188097 C\n0.500000 0.000000 0.688097 C\n",
"nsites": 16,
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"elements": [
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"Mg",
"C"
],
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"density": 2.708232438236039,
"density_atomic": 0.043968505364680124,
"volume": 363.896836321682,
"volume_molar": 13.696487315299057,
"formula_full": "La2 Mg12 C2",
"formula_reduced": "LaMg6C",
"formula_anonymous": "ABC6",
"energy": -40.01310705,
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"updated_at": "2021-11-28T01:37:05.308000Z",
"spacegroup": 38
},
{
"id": "mp-1211490",
"created_at": "2022-09-04T14:45:19.489780Z",
"structure_string": "K1 Mo1 H8 N2 F6\n1.0\n-4.664963 -4.664963 0.000000\n-4.664963 0.000000 -4.664963\n0.000000 -4.664963 -4.664963\nK Mo H N F\n1 1 8 2 6\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Mo\n0.813964 0.813964 0.813964 H\n0.186036 0.186036 0.186036 H\n0.558107 0.813964 0.813964 H\n0.813964 0.558107 0.813964 H\n0.441893 0.186036 0.186036 H\n0.186036 0.441893 0.186036 H\n0.813964 0.813964 0.558107 H\n0.186036 0.186036 0.441893 H\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.775942 0.775942 0.224058 F\n0.224058 0.224058 0.775942 F\n0.775942 0.224058 0.775942 F\n0.224058 0.775942 0.224058 F\n0.224058 0.775942 0.775942 F\n0.775942 0.224058 0.224058 F\n",
"nsites": 18,
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"elements": [
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"Mo",
"H",
"N",
"F"
],
"chemical_system": "F-H-K-Mo-N",
"density": 2.3317409440628736,
"density_atomic": 0.08865391089934707,
"volume": 203.03672807436823,
"volume_molar": 6.792865310631607,
"formula_full": "K1 Mo1 H8 N2 F6",
"formula_reduced": "KMoH8(NF3)2",
"formula_anonymous": "ABC2D6E8",
"energy": -96.70416267,
"energy_per_atom": -5.372453481666667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:01.383000Z",
"spacegroup": 225
},
{
"id": "mp-1185503",
"created_at": "2022-09-04T14:45:19.492680Z",
"structure_string": "Lu1 Ga1 Ni2\n1.0\n0.000000 3.095522 3.095522\n3.095522 0.000000 3.095522\n3.095522 3.095522 0.000000\nLu Ga Ni\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n",
"nsites": 4,
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"elements": [
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"Ga",
"Ni"
],
"chemical_system": "Ga-Lu-Ni",
"density": 10.134868438375486,
"density_atomic": 0.06742614201304306,
"volume": 59.32417131661235,
"volume_molar": 8.931462753474854,
"formula_full": "Lu1 Ga1 Ni2",
"formula_reduced": "LuGaNi2",
"formula_anonymous": "ABC2",
"energy": -21.1112386,
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"updated_at": "2021-11-28T01:37:02.259000Z",
"spacegroup": 225
},
{
"id": "mp-1174606",
"created_at": "2022-09-04T14:45:19.513234Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.565663 -0.166197 -2.001836\n0.909998 5.915078 -2.703694\n-0.279697 -0.132698 7.725419\nLi Mn Co O\n8 2 4 14\ndirect\n0.206679 0.425203 0.134334 Li\n0.923343 0.852346 0.282553 Li\n0.647247 0.290067 0.424965 Li\n0.354638 0.711396 0.569037 Li\n0.072072 0.146268 0.712808 Li\n0.784215 0.567661 0.865189 Li\n0.507979 0.008123 0.009259 Li\n0.715161 0.429330 0.144820 Li\n0.997730 0.003594 0.001083 Mn\n0.855134 0.709124 0.569690 Mn\n0.441192 0.845723 0.280968 Co\n0.138308 0.282716 0.421277 Co\n0.569296 0.157393 0.724970 Co\n0.289826 0.569916 0.859958 Co\n0.892137 0.260397 0.925125 O\n0.592325 0.722028 0.077339 O\n0.295770 0.135394 0.197911 O\n0.032090 0.569430 0.377242 O\n0.745585 0.985237 0.508628 O\n0.448004 0.431346 0.652854 O\n0.156232 0.842357 0.785489 O\n0.557506 0.589426 0.378256 O\n0.261330 0.014192 0.491426 O\n0.960683 0.444087 0.636257 O\n0.705434 0.863752 0.790977 O\n0.389136 0.291151 0.912107 O\n0.119756 0.720641 0.061898 O\n0.841191 0.131702 0.203582 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1471117649228075,
"density_atomic": 0.11186272519703658,
"volume": 250.3067929972241,
"volume_molar": 5.3835097879052345,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.93440429,
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"spacegroup": 1
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{
"id": "mp-16164",
"created_at": "2022-09-04T14:45:19.515639Z",
"structure_string": "Dy12 Si12 O40 F4\n1.0\n11.268856 0.000000 0.000000\n0.000000 7.390992 0.000000\n0.000000 6.068312 10.391409\nDy Si O F\n12 12 40 4\ndirect\n0.469138 0.743675 0.018513 Dy\n0.969138 0.256325 0.481487 Dy\n0.530862 0.256325 0.981487 Dy\n0.030862 0.743675 0.518513 Dy\n0.229756 0.595288 0.311083 Dy\n0.729756 0.404712 0.188917 Dy\n0.770244 0.404712 0.688917 Dy\n0.270244 0.595288 0.811083 Dy\n0.098216 0.805301 0.996594 Dy\n0.598216 0.194699 0.503406 Dy\n0.901784 0.194699 0.003406 Dy\n0.401784 0.805301 0.496594 Dy\n0.462442 0.285873 0.708675 Si\n0.755132 0.876469 0.889425 Si\n0.744868 0.876469 0.389425 Si\n0.244868 0.123531 0.110575 Si\n0.414042 0.284528 0.240501 Si\n0.914042 0.715472 0.259499 Si\n0.585958 0.715472 0.759499 Si\n0.085958 0.284528 0.740501 Si\n0.037558 0.285873 0.208675 Si\n0.537558 0.714127 0.291325 Si\n0.255132 0.123531 0.610575 Si\n0.962442 0.714127 0.791325 Si\n0.089164 0.657779 0.869555 O\n0.589164 0.342221 0.630445 O\n0.910836 0.342221 0.130445 O\n0.410836 0.657779 0.369555 O\n0.477492 0.104199 0.861735 O\n0.977492 0.895801 0.638265 O\n0.522508 0.895801 0.138265 O\n0.022508 0.104199 0.361735 O\n0.104167 0.495040 0.191907 O\n0.604167 0.504960 0.308093 O\n0.895833 0.504960 0.808093 O\n0.395833 0.495040 0.691907 O\n0.390882 0.198876 0.622348 O\n0.890882 0.801124 0.877652 O\n0.609118 0.801124 0.377652 O\n0.109118 0.198876 0.122348 O\n0.356608 0.512588 0.197374 O\n0.273838 0.897050 0.620680 O\n0.726162 0.102950 0.379320 O\n0.226162 0.897050 0.120680 O\n0.180954 0.286920 0.482474 O\n0.680954 0.713080 0.017526 O\n0.819046 0.713080 0.517526 O\n0.319046 0.286920 0.982474 O\n0.177521 0.114790 0.730896 O\n0.677521 0.885210 0.769104 O\n0.822479 0.885210 0.269104 O\n0.322479 0.114790 0.230896 O\n0.024417 0.649136 0.363146 O\n0.524417 0.350864 0.136854 O\n0.975583 0.350864 0.636854 O\n0.475583 0.649136 0.863146 O\n0.049559 0.148757 0.891644 O\n0.549559 0.851243 0.608356 O\n0.950441 0.851243 0.108356 O\n0.450441 0.148757 0.391644 O\n0.143392 0.512588 0.697374 O\n0.643392 0.487412 0.802626 O\n0.856608 0.487412 0.302626 O\n0.773838 0.102950 0.879320 O\n0.714828 0.244708 0.059332 F\n0.214828 0.755292 0.440668 F\n0.785172 0.244708 0.559332 F\n0.285172 0.755292 0.940668 F\n",
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"volume": 865.4799278507134,
"volume_molar": 7.664767574223,
"formula_full": "Dy12 Si12 O40 F4",
"formula_reduced": "Dy3Si3O10F",
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"energy": -578.9442567599999,
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"updated_at": "2021-11-28T01:36:58.202000Z",
"spacegroup": 14
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{
"id": "mp-752735",
"created_at": "2022-09-04T14:45:19.528449Z",
"structure_string": "Pd1 O2\n1.0\n0.000000 2.512896 2.512896\n2.512896 0.000000 2.512896\n2.512896 2.512896 0.000000\nPd O\n1 2\ndirect\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.750000 O\n",
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{
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"id": "mp-978091",
"created_at": "2022-09-04T14:45:19.577283Z",
"structure_string": "Pr2 Fe17 C3\n1.0\n4.873683 -4.394068 0.000000\n4.873683 4.394068 0.000000\n0.912032 0.000000 6.498370\nPr Fe C\n2 17 3\ndirect\n0.655017 0.655017 0.655017 Pr\n0.344983 0.344983 0.344983 Pr\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.715774 0.284226 0.000000 Fe\n0.000000 0.715774 0.284226 Fe\n0.284226 0.000000 0.715774 Fe\n0.000000 0.284226 0.715774 Fe\n0.715774 0.000000 0.284226 Fe\n0.284226 0.715774 0.000000 Fe\n0.340953 0.340953 0.858718 Fe\n0.858718 0.340953 0.340953 Fe\n0.340953 0.858718 0.340953 Fe\n0.659047 0.659047 0.141282 Fe\n0.141282 0.659047 0.659047 Fe\n0.659047 0.141282 0.659047 Fe\n0.905452 0.905452 0.905452 Fe\n0.094548 0.094548 0.094548 Fe\n0.500000 0.500000 0.000000 C\n0.000000 0.500000 0.500000 C\n0.500000 0.000000 0.500000 C\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Pr",
"Fe",
"C"
],
"chemical_system": "C-Fe-Pr",
"density": 7.560317408443556,
"density_atomic": 0.07904314257598082,
"volume": 278.32901480166146,
"volume_molar": 7.618802294216948,
"formula_full": "Pr2 Fe17 C3",
"formula_reduced": "Pr2Fe17C3",
"formula_anonymous": "A2B3C17",
"energy": -181.55435651,
"energy_per_atom": -8.252470750454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.55435651,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.1567992,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.993000Z",
"spacegroup": 166
}
]
}