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{
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{
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{
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"formula_full": "Sr1 Mg6 Cr1 O8",
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"spacegroup": 123
},
{
"id": "mp-759782",
"created_at": "2022-09-04T14:48:07.877063Z",
"structure_string": "Ti2 Fe22 O32\n1.0\n6.073636 0.000000 0.000000\n0.000000 8.615370 0.000000\n0.000000 0.000000 12.134203\nTi Fe O\n2 22 32\ndirect\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.249310 0.249548 0.874741 Fe\n0.750690 0.249548 0.874741 Fe\n0.250690 0.250452 0.374741 Fe\n0.749310 0.250452 0.374741 Fe\n0.000000 0.369901 0.125256 Fe\n0.000000 0.371963 0.625028 Fe\n0.500000 0.503022 0.743862 Fe\n0.500000 0.496978 0.256138 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.630099 0.874744 Fe\n0.000000 0.628037 0.374972 Fe\n0.750690 0.750452 0.125259 Fe\n0.249310 0.750452 0.125259 Fe\n0.749310 0.749548 0.625259 Fe\n0.250690 0.749548 0.625259 Fe\n0.500000 0.871963 0.874972 Fe\n0.500000 0.869901 0.374744 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.003022 0.756138 Fe\n0.000000 0.996978 0.243862 Fe\n0.500000 0.130099 0.625256 Fe\n0.500000 0.128037 0.125028 Fe\n0.500000 0.261784 0.753929 O\n0.500000 0.269715 0.000384 O\n0.500000 0.261593 0.251251 O\n0.500000 0.252997 0.495238 O\n0.729441 0.502845 0.879147 O\n0.270559 0.502845 0.879147 O\n0.741524 0.499682 0.370283 O\n0.258476 0.499682 0.370283 O\n0.741524 0.500318 0.629717 O\n0.270559 0.497155 0.120853 O\n0.729441 0.497155 0.120853 O\n0.258476 0.500318 0.629717 O\n0.500000 0.730285 0.999616 O\n0.500000 0.738407 0.748749 O\n0.500000 0.738216 0.246071 O\n0.500000 0.747003 0.504762 O\n0.000000 0.761784 0.746071 O\n0.000000 0.761593 0.248749 O\n0.000000 0.752997 0.004762 O\n0.000000 0.769715 0.499616 O\n0.758476 0.999682 0.129717 O\n0.241524 0.999682 0.129717 O\n0.770559 0.002845 0.620853 O\n0.229441 0.002845 0.620853 O\n0.758476 0.000318 0.870283 O\n0.241524 0.000318 0.870283 O\n0.229441 0.997155 0.379147 O\n0.770559 0.997155 0.379147 O\n0.000000 0.230285 0.500384 O\n0.000000 0.238407 0.751251 O\n0.000000 0.247003 0.995238 O\n0.000000 0.238216 0.253929 O\n",
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"volume": 634.941846193614,
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"formula_full": "Ti2 Fe22 O32",
"formula_reduced": "TiFe11O16",
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"spacegroup": 58
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{
"id": "mp-1024991",
"created_at": "2022-09-04T14:48:07.992576Z",
"structure_string": "Er2 Cu4\n1.0\n-2.146091 3.370601 3.616674\n2.146091 -3.370601 3.616674\n2.146091 3.370601 -3.616674\nEr Cu\n2 4\ndirect\n0.208055 0.458055 0.750000 Er\n0.791945 0.541945 0.250000 Er\n0.384996 0.834741 0.550255 Cu\n0.615004 0.165259 0.449745 Cu\n0.215514 0.165259 0.050255 Cu\n0.784486 0.834741 0.949745 Cu\n",
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{
"id": "mp-560186",
"created_at": "2022-09-04T14:48:07.880757Z",
"structure_string": "Ba6 Mg6 Si6 O24\n1.0\n4.620949 -8.003719 0.000000\n4.620949 8.003719 0.000000\n0.000000 0.000000 8.883082\nBa Mg Si O\n6 6 6 24\ndirect\n0.666667 0.333333 0.739167 Ba\n0.000000 0.000000 0.248240 Ba\n0.333333 0.666667 0.239167 Ba\n0.333333 0.666667 0.731256 Ba\n0.000000 0.000000 0.748240 Ba\n0.666667 0.333333 0.231256 Ba\n0.677567 0.666253 0.539060 Mg\n0.011314 0.677567 0.039060 Mg\n0.988686 0.322433 0.539060 Mg\n0.333747 0.011314 0.539060 Mg\n0.666253 0.988686 0.039060 Mg\n0.322433 0.333747 0.039060 Mg\n0.327632 0.338847 0.434476 Si\n0.011215 0.672368 0.434476 Si\n0.661153 0.988785 0.434476 Si\n0.988785 0.327632 0.934476 Si\n0.672368 0.661153 0.934476 Si\n0.338847 0.011215 0.934476 Si\n0.650030 0.943229 0.253706 O\n0.532745 0.095414 0.996501 O\n0.095414 0.562669 0.496501 O\n0.764457 0.906938 0.515119 O\n0.193511 0.430375 0.955584 O\n0.467255 0.904586 0.496501 O\n0.293199 0.349970 0.253706 O\n0.569625 0.763137 0.955584 O\n0.562669 0.467255 0.996501 O\n0.943229 0.293199 0.753706 O\n0.706801 0.650030 0.753706 O\n0.806489 0.569625 0.455584 O\n0.904586 0.437331 0.996501 O\n0.236863 0.806489 0.955584 O\n0.437331 0.532745 0.496501 O\n0.142480 0.235543 0.515119 O\n0.235543 0.093062 0.015119 O\n0.857520 0.764457 0.015119 O\n0.906938 0.142480 0.015119 O\n0.056771 0.706801 0.253706 O\n0.430375 0.236863 0.455584 O\n0.763137 0.193511 0.455584 O\n0.093062 0.857520 0.515119 O\n0.349970 0.056771 0.753706 O\n",
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{
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"structure_string": "Nd3 Pb1 N1\n1.0\n5.044390 0.000000 0.000000\n0.000000 5.044390 0.000000\n0.000000 0.000000 5.044390\nNd Pb N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 N\n",
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{
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"structure_string": "Fe4 B4 P8 N4 O36\n1.0\n8.420037 0.000000 0.000000\n0.000000 9.568810 0.000000\n0.000000 2.056978 9.481374\nFe B P N O\n4 4 8 4 36\ndirect\n0.350971 0.786974 0.933799 Fe\n0.649029 0.213026 0.066201 Fe\n0.850971 0.213026 0.566201 Fe\n0.149029 0.786974 0.433799 Fe\n0.942237 0.663636 0.694235 B\n0.057763 0.336364 0.305765 B\n0.442237 0.336364 0.805765 B\n0.557763 0.663636 0.194235 B\n0.257555 0.576153 0.718097 P\n0.742445 0.423847 0.281903 P\n0.757555 0.423847 0.781903 P\n0.242445 0.576153 0.218097 P\n0.064282 0.924771 0.705242 P\n0.935718 0.075229 0.294758 P\n0.564282 0.075229 0.794758 P\n0.435718 0.924771 0.205242 P\n0.897343 0.808206 0.055853 N\n0.102657 0.191794 0.944147 N\n0.397343 0.191794 0.444147 N\n0.602657 0.808206 0.555853 N\n0.296653 0.413497 0.754386 O\n0.703347 0.586503 0.245614 O\n0.796653 0.586503 0.745614 O\n0.203347 0.413497 0.254386 O\n0.491779 0.926534 0.810431 O\n0.508221 0.073466 0.189569 O\n0.991779 0.073466 0.689569 O\n0.008221 0.926534 0.310431 O\n0.165714 0.908544 0.578399 O\n0.834286 0.091456 0.421601 O\n0.665714 0.091456 0.921601 O\n0.334286 0.908544 0.078399 O\n0.366070 0.657434 0.800680 O\n0.633930 0.342566 0.199320 O\n0.866070 0.342566 0.699320 O\n0.133930 0.657434 0.300680 O\n0.953843 0.693999 0.541178 O\n0.046157 0.306001 0.458822 O\n0.453843 0.306001 0.958822 O\n0.546157 0.693999 0.041178 O\n0.159057 0.890798 0.843967 O\n0.840943 0.109202 0.156033 O\n0.659057 0.109202 0.656033 O\n0.340943 0.890798 0.343967 O\n0.277784 0.633864 0.558710 O\n0.722216 0.366136 0.441290 O\n0.777784 0.366136 0.941290 O\n0.222216 0.633864 0.058710 O\n0.921993 0.810932 0.720471 O\n0.078007 0.189068 0.279529 O\n0.421993 0.189068 0.779529 O\n0.578007 0.810932 0.220471 O\n0.080538 0.586586 0.763951 O\n0.919462 0.413414 0.236049 O\n0.580538 0.413414 0.736049 O\n0.419462 0.586586 0.263951 O\n",
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{
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"structure_string": "Yb2 Ga1 Hg1\n1.0\n0.000000 3.683002 3.683002\n3.683002 0.000000 3.683002\n3.683002 3.683002 0.000000\nYb Ga Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Hg\n",
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{
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"structure_string": "Li2 Nb2 P8 O24\n1.0\n7.421227 0.000000 0.000000\n-2.555177 7.002569 0.000000\n-3.277876 -2.855544 9.034307\nLi Nb P O\n2 2 8 24\ndirect\n0.277613 0.021441 0.248236 Li\n0.722387 0.978559 0.751764 Li\n0.500000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.009261 0.697234 0.694165 P\n0.795940 0.257076 0.525792 P\n0.230540 0.272201 0.977398 P\n0.496113 0.683677 0.193623 P\n0.503887 0.316323 0.806377 P\n0.769460 0.727799 0.022602 P\n0.204060 0.742924 0.474208 P\n0.990739 0.302766 0.305835 P\n0.194694 0.803070 0.840472 O\n0.618002 0.299369 0.426760 O\n0.967813 0.465924 0.655647 O\n0.747107 0.093419 0.591693 O\n0.461039 0.869454 0.179127 O\n0.929726 0.224193 0.432873 O\n0.632620 0.811016 0.926821 O\n0.000279 0.161399 0.911815 O\n0.290494 0.497700 0.069169 O\n0.546354 0.650871 0.342768 O\n0.310723 0.313189 0.847155 O\n0.192607 0.286951 0.320650 O\n0.807393 0.713049 0.679350 O\n0.689277 0.686811 0.152845 O\n0.453646 0.349129 0.657232 O\n0.709506 0.502300 0.930831 O\n0.999721 0.838601 0.088185 O\n0.367380 0.188984 0.073179 O\n0.070274 0.775807 0.567127 O\n0.538961 0.130546 0.820873 O\n0.252893 0.906581 0.408307 O\n0.032187 0.534076 0.344353 O\n0.381998 0.700631 0.573240 O\n0.805306 0.196930 0.159528 O\n",
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],
"chemical_system": "Li-Nb-O-P",
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"formula_full": "Li2 Nb2 P8 O24",
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},
{
"id": "mp-557980",
"created_at": "2022-09-04T14:48:07.909022Z",
"structure_string": "Cu4 S16 Br4 N16\n1.0\n12.399050 0.000000 0.000000\n0.000000 7.174622 0.000000\n0.000000 2.726751 8.991120\nCu S Br N\n4 16 4 16\ndirect\n0.832100 0.871873 0.419867 Cu\n0.167900 0.128127 0.580133 Cu\n0.332100 0.628127 0.580133 Cu\n0.667900 0.371873 0.419867 Cu\n0.923279 0.239202 0.151707 S\n0.893148 0.624575 0.758702 S\n0.423279 0.260798 0.848293 S\n0.425129 0.477765 0.310723 S\n0.393148 0.875425 0.241298 S\n0.616955 0.309850 0.977642 S\n0.106852 0.375425 0.241298 S\n0.076721 0.760798 0.848293 S\n0.574871 0.522235 0.689277 S\n0.074871 0.977765 0.310723 S\n0.883045 0.809850 0.977642 S\n0.576721 0.739202 0.151707 S\n0.383045 0.690150 0.022358 S\n0.606852 0.124575 0.758702 S\n0.925129 0.022235 0.689277 S\n0.116955 0.190150 0.022358 S\n0.161807 0.453877 0.614166 Br\n0.338193 0.953877 0.614166 Br\n0.838193 0.546123 0.385834 Br\n0.661807 0.046123 0.385834 Br\n0.987280 0.228526 0.004010 N\n0.512720 0.728526 0.004010 N\n0.445576 0.471316 0.721170 N\n0.487280 0.271474 0.995990 N\n0.377880 0.659871 0.365884 N\n0.664752 0.142720 0.908671 N\n0.122120 0.159871 0.365884 N\n0.622120 0.340129 0.634116 N\n0.945576 0.028684 0.278830 N\n0.877880 0.840129 0.634116 N\n0.054424 0.971316 0.721170 N\n0.012720 0.771474 0.995990 N\n0.835248 0.642720 0.908671 N\n0.335248 0.857280 0.091329 N\n0.554424 0.528684 0.278830 N\n0.164752 0.357280 0.091329 N\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Br-Cu-N-S",
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"density_atomic": 0.050010219542770046,
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"volume_molar": 12.041820282051969,
"formula_full": "Cu4 S16 Br4 N16",
"formula_reduced": "CuS4BrN4",
"formula_anonymous": "ABC4D4",
"energy": -215.95146017,
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"updated_at": "2021-11-28T01:38:27.522000Z",
"spacegroup": 14
},
{
"id": "mp-1018736",
"created_at": "2022-09-04T14:48:08.757473Z",
"structure_string": "K2 Cd2 As2\n1.0\n4.621924 0.000000 0.000000\n0.000000 4.621924 0.000000\n0.000000 0.000000 8.038765\nK Cd As\n2 2 2\ndirect\n0.000000 0.500000 0.350664 K\n0.500000 0.000000 0.649336 K\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.793469 As\n0.500000 0.000000 0.206531 As\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "As-Cd-K",
"density": 4.3790494863028355,
"density_atomic": 0.03493947037789636,
"volume": 171.72555665857374,
"volume_molar": 17.23592457145477,
"formula_full": "K2 Cd2 As2",
"formula_reduced": "KCdAs",
"formula_anonymous": "ABC",
"energy": -15.903549560000002,
"energy_per_atom": -2.6505915933333335,
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"energy_uncorrected": -15.903549560000002,
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"total_magnetization": 2.2e-06,
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"updated_at": "2021-11-28T01:38:31.533000Z",
"spacegroup": 129
}
]
}