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{
"id": "mp-569565",
"created_at": "2022-09-04T14:47:42.334622Z",
"structure_string": "La3 Cr2 N6\n1.0\n-1.927705 1.927705 10.014025\n1.927705 -1.927705 10.014025\n1.927705 1.927705 -10.014025\nLa Cr N\n3 2 6\ndirect\n0.178976 0.178976 0.000000 La\n0.821024 0.821024 0.000000 La\n0.000000 0.000000 0.000000 La\n0.602257 0.602257 0.000000 Cr\n0.397743 0.397743 0.000000 Cr\n0.693512 0.693512 0.000000 N\n0.586825 0.086825 0.500000 N\n0.413175 0.913175 0.500000 N\n0.086825 0.586825 0.500000 N\n0.913175 0.413175 0.500000 N\n0.306488 0.306488 0.000000 N\n",
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{
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"elements": [
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"density": 4.741615989304604,
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"volume": 444.5990806729225,
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"formula_full": "Sr8 Ni4 Cl4 O12",
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"updated_at": "2021-11-28T01:38:18.062000Z",
"spacegroup": 51
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{
"id": "mp-26658",
"created_at": "2022-09-04T14:47:42.632213Z",
"structure_string": "Bi2 P4 O14\n1.0\n6.543359 0.000000 0.000000\n-0.267951 6.772696 0.000000\n-2.150099 -0.204770 6.585752\nBi P O\n2 4 14\ndirect\n0.185012 0.849335 0.720198 Bi\n0.814988 0.150665 0.279802 Bi\n0.289816 0.346177 0.654003 P\n0.710184 0.653823 0.345997 P\n0.674946 0.110889 0.754369 P\n0.325054 0.889111 0.245631 P\n0.866504 0.647494 0.562419 O\n0.542175 0.928567 0.781184 O\n0.457825 0.071433 0.218816 O\n0.812258 0.063496 0.616175 O\n0.224406 0.196506 0.789163 O\n0.521239 0.280184 0.637048 O\n0.819809 0.198736 0.960725 O\n0.133496 0.352506 0.437581 O\n0.775594 0.803494 0.210837 O\n0.339855 0.552128 0.756799 O\n0.660145 0.447872 0.243201 O\n0.180191 0.801264 0.039275 O\n0.478761 0.719816 0.362952 O\n0.187742 0.936504 0.383825 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Bi2 P4 O14",
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{
"id": "mp-1213740",
"created_at": "2022-09-04T14:47:42.112186Z",
"structure_string": "Cr2 Ni2 Ag4 F14\n1.0\n-3.724445 3.857860 5.277797\n3.724445 -3.857860 5.277797\n3.724445 3.857860 -5.277797\nCr Ni Ag F\n2 2 4 14\ndirect\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.866153 0.593624 0.272530 F\n0.178906 0.906376 0.272530 F\n0.200542 0.818207 0.775575 F\n0.457368 0.681793 0.382335 F\n0.457368 0.075033 0.775575 F\n0.200542 0.424967 0.382335 F\n0.799458 0.575033 0.617665 F\n0.542632 0.924967 0.224425 F\n0.542632 0.318207 0.617665 F\n0.799458 0.181793 0.224425 F\n0.415002 0.250000 0.165002 F\n0.133847 0.406376 0.727470 F\n0.821094 0.093624 0.727470 F\n0.584998 0.750000 0.834998 F\n",
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"spacegroup": 74
},
{
"id": "mp-17388",
"created_at": "2022-09-04T14:47:42.142810Z",
"structure_string": "Yb3 Cu6 Sn5\n1.0\n-2.194687 4.947531 6.376069\n2.194687 -4.947531 6.376069\n2.194687 4.947531 -6.376069\nYb Cu Sn\n3 6 5\ndirect\n0.000000 0.000000 0.000000 Yb\n0.687070 0.687070 0.000000 Yb\n0.312930 0.312930 0.000000 Yb\n0.305758 0.500000 0.805758 Cu\n0.694242 0.500000 0.194242 Cu\n0.397047 0.116817 0.280229 Cu\n0.836588 0.116817 0.719771 Cu\n0.163412 0.883183 0.280229 Cu\n0.602953 0.883183 0.719771 Cu\n0.326566 0.673166 0.653400 Sn\n0.500000 0.000000 0.500000 Sn\n0.673434 0.326834 0.346600 Sn\n0.980234 0.326834 0.653400 Sn\n0.019766 0.673166 0.346600 Sn\n",
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"volume": 276.9326201925178,
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"formula_full": "Yb3 Cu6 Sn5",
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{
"id": "mp-1228095",
"created_at": "2022-09-04T14:47:42.168441Z",
"structure_string": "Ba3 Mo2 N2 O6\n1.0\n7.426170 -3.047113 0.000000\n7.426170 3.047113 0.000000\n6.175875 0.000000 5.127520\nBa Mo N O\n3 2 2 6\ndirect\n0.201553 0.201553 0.201553 Ba\n0.798447 0.798447 0.798447 Ba\n0.000000 0.000000 0.000000 Ba\n0.593530 0.593530 0.593530 Mo\n0.406470 0.406470 0.406470 Mo\n0.674235 0.674235 0.674235 N\n0.325765 0.325765 0.325765 N\n0.267697 0.267697 0.768148 O\n0.768148 0.267697 0.267697 O\n0.267697 0.768148 0.267697 O\n0.732303 0.732303 0.231852 O\n0.231852 0.732303 0.732303 O\n0.732303 0.231852 0.732303 O\n",
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"formula_full": "Ba3 Mo2 N2 O6",
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{
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"structure_string": "Er1 Ga1 Rh2\n1.0\n0.000000 3.216720 3.216720\n3.216720 0.000000 3.216720\n3.216720 3.216720 0.000000\nEr Ga Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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{
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"volume": 457.4973011044589,
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{
"id": "mp-1176992",
"created_at": "2022-09-04T14:47:42.632965Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.703432 0.000000 0.000000\n0.016175 8.767280 0.000000\n0.140911 0.055995 12.276222\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.077380 0.903896 0.303396 Li\n0.078409 0.295973 0.242334 Li\n0.212396 0.227727 0.820528 Li\n0.290207 0.726264 0.677701 Li\n0.419479 0.797663 0.256394 Li\n0.420957 0.406428 0.196688 Li\n0.581943 0.592390 0.803755 Li\n0.578884 0.205650 0.742059 Li\n0.707382 0.275537 0.322759 Li\n0.791398 0.774033 0.177191 Li\n0.917224 0.702558 0.758994 Li\n0.921732 0.095037 0.698406 Li\n0.253398 0.041247 0.609516 Mn\n0.752987 0.533466 0.606494 Mn\n0.246566 0.467524 0.390176 V\n0.247523 0.542000 0.888238 V\n0.252641 0.968750 0.109107 V\n0.745400 0.958668 0.388441 V\n0.746736 0.032863 0.889959 V\n0.753599 0.458556 0.111153 V\n0.035074 0.745408 0.505486 P\n0.105706 0.611800 0.147082 P\n0.107556 0.902375 0.848488 P\n0.392617 0.111304 0.354829 P\n0.399893 0.405386 0.649426 P\n0.460984 0.251787 0.993578 P\n0.539008 0.748715 0.005787 P\n0.603008 0.600068 0.347926 P\n0.604297 0.889172 0.646810 P\n0.893693 0.099045 0.149349 P\n0.896091 0.388243 0.855814 P\n0.960838 0.247379 0.494437 P\n0.051446 0.132682 0.567316 O\n0.064561 0.322547 0.406238 O\n0.070863 0.407244 0.832956 O\n0.072864 0.105549 0.151881 O\n0.108435 0.634637 0.423181 O\n0.148373 0.585387 0.027849 O\n0.148977 0.778309 0.180931 O\n0.154300 0.025329 0.759920 O\n0.157602 0.740068 0.812065 O\n0.160782 0.823072 0.571451 O\n0.172592 0.950899 0.956464 O\n0.193342 0.491350 0.217964 O\n0.303741 0.991589 0.285580 O\n0.332329 0.450582 0.540989 O\n0.332143 0.333842 0.930609 O\n0.353860 0.244786 0.690528 O\n0.349939 0.277733 0.320030 O\n0.354632 0.528432 0.736652 O\n0.357267 0.087364 0.476320 O\n0.385426 0.139373 0.074819 O\n0.423807 0.607127 0.345258 O\n0.427701 0.906730 0.665585 O\n0.434903 0.824922 0.093426 O\n0.449802 0.635948 0.933694 O\n0.550058 0.364186 0.065981 O\n0.564831 0.175438 0.906133 O\n0.567544 0.093677 0.333508 O\n0.580786 0.399797 0.650904 O\n0.614873 0.860733 0.924967 O\n0.647028 0.915389 0.527333 O\n0.646435 0.477748 0.259374 O\n0.647332 0.723333 0.682091 O\n0.654094 0.762731 0.310621 O\n0.668291 0.666314 0.068755 O\n0.670503 0.549220 0.454074 O\n0.690847 0.009190 0.717339 O\n0.805160 0.510061 0.790625 O\n0.827768 0.050556 0.041881 O\n0.832102 0.164655 0.431566 O\n0.842047 0.260173 0.188467 O\n0.850053 0.976043 0.237861 O\n0.853098 0.222357 0.819917 O\n0.859286 0.407226 0.977224 O\n0.888241 0.357764 0.577070 O\n0.928415 0.898052 0.844749 O\n0.930755 0.594413 0.167825 O\n0.929183 0.667899 0.593726 O\n0.946575 0.860634 0.433997 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9044797358897516,
"density_atomic": 0.08540235293257877,
"volume": 936.7423408481067,
"volume_molar": 7.051492790548995,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -612.9877581000001,
"energy_per_atom": -7.662346976250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -566.4757581,
"band_gap": 0.3305000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0002116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.305000Z",
"spacegroup": 1
},
{
"id": "mp-13906",
"created_at": "2022-09-04T14:47:42.849583Z",
"structure_string": "Cu1 Sn1 F6\n1.0\n4.912187 -2.653448 0.000000\n4.912187 2.653448 0.000000\n3.478857 0.000000 4.366684\nCu Sn F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sn\n0.865170 0.249502 0.637386 F\n0.637386 0.865170 0.249502 F\n0.750498 0.362614 0.134830 F\n0.362614 0.134830 0.750498 F\n0.134830 0.750498 0.362614 F\n0.249502 0.637386 0.865170 F\n",
"nsites": 8,
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"elements": [
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"Sn",
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],
"chemical_system": "Cu-F-Sn",
"density": 4.321504544494796,
"density_atomic": 0.07027854376420677,
"volume": 113.83275138484646,
"volume_molar": 8.56896064922038,
"formula_full": "Cu1 Sn1 F6",
"formula_reduced": "CuSnF6",
"formula_anonymous": "ABC6",
"energy": -38.91739151,
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"energy_above_hull": null,
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"energy_uncorrected": -36.14539151,
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"updated_at": "2021-11-28T01:38:10.165000Z",
"spacegroup": 148
},
{
"id": "mp-1185187",
"created_at": "2022-09-04T14:47:43.032195Z",
"structure_string": "Li3 Mo1\n1.0\n4.015207 0.000000 0.000000\n0.000000 4.015207 0.000000\n0.000000 0.000000 4.015207\nLi Mo\n3 1\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 4,
"nelements": 2,
"elements": [
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],
"chemical_system": "Li-Mo",
"density": 2.9952323856449428,
"density_atomic": 0.06179255771605009,
"volume": 64.73271455085009,
"volume_molar": 9.745737970052987,
"formula_full": "Li3 Mo1",
"formula_reduced": "Li3Mo",
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"updated_at": "2021-11-28T01:38:15.789000Z",
"spacegroup": 221
}
]
}