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{
"id": "mp-1196424",
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"structure_string": "Cd24 P48 N96\n1.0\n-0.000000 0.000000 -7.914444\n-8.510230 -14.740151 -0.000000\n-8.510415 14.740258 -0.000000\nCd P N\n24 48 96\ndirect\n0.500000 0.000004 -0.000000 Cd\n-0.000000 0.999996 0.000000 Cd\n0.997287 0.666650 0.333319 Cd\n0.002713 0.333331 0.666681 Cd\n0.497287 0.333350 0.666681 Cd\n0.502713 0.666669 0.333319 Cd\n0.500000 0.474655 0.000000 Cd\n0.499998 0.525362 0.525356 Cd\n0.500002 0.000006 0.474644 Cd\n0.000000 0.525345 1.000000 Cd\n0.999998 0.474638 0.474644 Cd\n0.000002 0.999994 0.525356 Cd\n0.006522 0.805342 0.144954 Cd\n0.006499 0.339617 0.194660 Cd\n0.006537 0.855036 0.660366 Cd\n0.993478 0.660388 0.855046 Cd\n0.993501 0.144957 0.805340 Cd\n0.993463 0.194670 0.339634 Cd\n0.506522 0.194658 0.855046 Cd\n0.506499 0.660384 0.805340 Cd\n0.506537 0.144964 0.339634 Cd\n0.493478 0.339612 0.144954 Cd\n0.493501 0.855043 0.194660 Cd\n0.493463 0.805330 0.660366 Cd\n0.303070 0.831020 0.999233 P\n0.303052 0.168211 0.168971 P\n0.303071 0.000764 0.831785 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N\n0.281822 0.103802 0.398284 N\n0.281807 0.294485 0.896196 N\n0.281779 0.601708 0.705512 N\n0.718178 0.705518 0.601716 N\n0.718193 0.398290 0.103804 N\n0.718221 0.896197 0.294488 N\n0.781822 0.896198 0.601716 N\n0.781807 0.705514 0.103804 N\n0.781779 0.398292 0.294488 N\n0.218178 0.294482 0.398284 N\n0.218193 0.601710 0.896196 N\n0.218221 0.103803 0.705512 N\n0.279477 0.439166 0.064476 N\n0.279458 0.625314 0.560831 N\n0.279507 0.935516 0.374673 N\n0.720523 0.374690 0.935524 N\n0.720542 0.064484 0.439169 N\n0.720493 0.560843 0.625327 N\n0.779477 0.560834 0.935524 N\n0.779458 0.374686 0.439170 N\n0.779508 0.064484 0.625327 N\n0.220523 0.625310 0.064476 N\n0.220542 0.935516 0.560830 N\n0.220492 0.439157 0.374673 N\n0.750000 0.559496 0.118992 N\n0.750017 0.559495 0.440505 N\n0.749983 0.881010 0.440505 N\n0.250000 0.440504 0.881008 N\n0.249983 0.118990 0.559495 N\n0.250017 0.440505 0.559495 N\n0.750000 0.225962 0.451923 N\n0.749973 0.225955 0.774057 N\n0.750027 0.548102 0.774057 N\n0.250000 0.774039 0.548077 N\n0.250027 0.451898 0.225943 N\n0.249973 0.774045 0.225943 N\n0.750000 0.893203 0.786406 N\n0.749972 0.893204 0.106807 N\n0.750029 0.213603 0.106807 N\n0.250000 0.106797 0.213594 N\n0.250028 0.786397 0.893193 N\n0.249971 0.106796 0.893193 N\n",
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"elements": [
"Cd",
"P",
"N"
],
"chemical_system": "Cd-N-P",
"density": 4.623972221248022,
"density_atomic": 0.08460759469824543,
"volume": 1985.6373485048848,
"volume_molar": 7.1177307208390435,
"formula_full": "Cd24 P48 N96",
"formula_reduced": "Cd(PN2)2",
"formula_anonymous": "AB2C4",
"energy": -1147.23046699,
"energy_per_atom": -6.828752779702381,
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"is_stable": null,
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"energy_uncorrected": -1112.57446699,
"band_gap": 1.2364000000000006,
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"is_magnetic": false,
"total_magnetization": 0.0011312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.796000Z",
"spacegroup": 182
},
{
"id": "mp-1196033",
"created_at": "2022-09-04T14:42:00.442280Z",
"structure_string": "Ba4 Mn36 V24 O104\n1.0\n12.951741 0.000000 0.000000\n0.000000 12.951741 0.000000\n0.000000 0.000000 12.951741\nBa Mn V O\n4 36 24 104\ndirect\n-0.000000 0.500000 0.500000 Ba\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.321206 0.821206 0.678794 Mn\n0.678794 0.321206 0.821206 Mn\n0.178794 0.178794 0.178794 Mn\n0.821206 0.678794 0.321206 Mn\n0.678794 0.178794 0.321206 Mn\n0.321206 0.678794 0.178794 Mn\n0.821206 0.821206 0.821206 Mn\n0.178794 0.321206 0.678794 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.000000 0.500000 Mn\n-0.000000 0.500000 0.000000 Mn\n0.309126 0.000802 0.839602 Mn\n0.690874 0.500802 0.660398 Mn\n0.190874 0.999198 0.339602 Mn\n0.809126 0.499198 0.160398 Mn\n0.839602 0.309126 0.000802 Mn\n0.660398 0.690874 0.500802 Mn\n0.339602 0.190874 0.999198 Mn\n0.160398 0.809126 0.499198 Mn\n0.000802 0.839602 0.309126 Mn\n0.500802 0.660398 0.690874 Mn\n0.999198 0.339602 0.190874 Mn\n0.499198 0.160398 0.809126 Mn\n0.690874 0.999198 0.160398 Mn\n0.309126 0.499198 0.339602 Mn\n0.809126 0.000802 0.660398 Mn\n0.190874 0.500802 0.839602 Mn\n0.160398 0.690874 0.999198 Mn\n0.339602 0.309126 0.499198 Mn\n0.660398 0.809126 0.000802 Mn\n0.839602 0.190874 0.500802 Mn\n0.999198 0.160398 0.690874 Mn\n0.499198 0.339602 0.309126 Mn\n0.000802 0.660398 0.809126 Mn\n0.500802 0.839602 0.190874 Mn\n0.074916 0.906062 0.745200 V\n0.925084 0.406062 0.754800 V\n0.425084 0.093938 0.245200 V\n0.574916 0.593938 0.254800 V\n0.745200 0.074916 0.906062 V\n0.754800 0.925084 0.406062 V\n0.245200 0.425084 0.093938 V\n0.254800 0.574916 0.593938 V\n0.906062 0.745200 0.074916 V\n0.406062 0.754800 0.925084 V\n0.093938 0.245200 0.425084 V\n0.593938 0.254800 0.574916 V\n0.925084 0.093938 0.254800 V\n0.074916 0.593938 0.245200 V\n0.574916 0.906062 0.754800 V\n0.425084 0.406062 0.745200 V\n0.254800 0.925084 0.093938 V\n0.245200 0.074916 0.593938 V\n0.754800 0.574916 0.906062 V\n0.745200 0.425084 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"elements": [
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],
"chemical_system": "Ba-Mn-O-V",
"density": 4.137630530036209,
"density_atomic": 0.07732587238735772,
"volume": 2172.623402920274,
"volume_molar": 7.788002351700052,
"formula_full": "Ba4 Mn36 V24 O104",
"formula_reduced": "BaMn9V6O26",
"formula_anonymous": "AB6C9D26",
"energy": -1457.06966174,
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"band_gap": 0.0062000000000002,
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"updated_at": "2021-11-28T01:35:35.795000Z",
"spacegroup": 205
},
{
"id": "mp-1197795",
"created_at": "2022-09-04T14:48:06.472791Z",
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{
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{
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{
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{
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}