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{
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{
"id": "mp-1212760",
"created_at": "2022-09-04T14:48:07.897810Z",
"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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"formula_full": "Fe4 B4 P8 N4 O36",
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"energy": -409.91446264,
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"spacegroup": 14
},
{
"id": "mp-979967",
"created_at": "2022-09-04T14:48:07.903475Z",
"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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"formula_full": "Yb2 Ga1 Hg1",
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"energy": -8.72284339,
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},
{
"id": "mp-757464",
"created_at": "2022-09-04T14:48:07.904612Z",
"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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"formula_full": "Li2 Nb2 P8 O24",
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"spacegroup": 2
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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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],
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"density": 2.7216549675236776,
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"volume": 799.8365207293473,
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"formula_full": "Cu4 S16 Br4 N16",
"formula_reduced": "CuS4BrN4",
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"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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],
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"density": 4.3790494863028355,
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"formula_full": "K2 Cd2 As2",
"formula_reduced": "KCdAs",
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"energy": -15.903549560000002,
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},
{
"id": "mp-1100520",
"created_at": "2022-09-04T14:48:07.915106Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.094550 0.000000 0.000000\n2.296009 7.342837 0.000000\n0.558750 1.308103 8.008119\nLi Mn O\n9 7 16\ndirect\n0.506925 0.561896 0.800289 Li\n0.498668 0.813080 0.066948 Li\n0.493075 0.438104 0.199711 Li\n0.490156 0.693314 0.438927 Li\n0.509844 0.306686 0.561073 Li\n0.501332 0.186920 0.933052 Li\n0.514580 0.060928 0.317853 Li\n0.485420 0.939072 0.682147 Li\n0.000000 0.000000 0.500000 Li\n0.006202 0.627859 0.622769 Mn\n0.993798 0.372141 0.377231 Mn\n0.001271 0.876692 0.868453 Mn\n0.998729 0.123308 0.131547 Mn\n0.000000 0.500000 0.000000 Mn\n0.995682 0.752142 0.255322 Mn\n0.004318 0.247858 0.744678 Mn\n0.770414 0.463845 0.609763 O\n0.765789 0.717092 0.857875 O\n0.791700 0.331593 0.954794 O\n0.769520 0.593569 0.227382 O\n0.758790 0.230288 0.342294 O\n0.768638 0.094396 0.730684 O\n0.768552 0.965627 0.110414 O\n0.783889 0.823580 0.454063 O\n0.208300 0.668407 0.045206 O\n0.231362 0.905604 0.269316 O\n0.229586 0.536155 0.390237 O\n0.241210 0.769712 0.657706 O\n0.230480 0.406431 0.772618 O\n0.234211 0.282908 0.142125 O\n0.216111 0.176420 0.545937 O\n0.231448 0.034373 0.889586 O\n",
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{
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"structure_string": "Na8 Co2 O6\n1.0\n2.897740 5.557834 0.000000\n-2.897740 5.557834 0.000000\n0.000000 3.352114 7.505641\nNa Co O\n8 2 6\ndirect\n0.926958 0.241625 0.935205 Na\n0.648725 0.328112 0.616413 Na\n0.098063 0.439510 0.523668 Na\n0.893545 0.476072 0.212443 Na\n0.241625 0.926958 0.435205 Na\n0.439510 0.098063 0.023668 Na\n0.328112 0.648725 0.116413 Na\n0.476072 0.893545 0.712443 Na\n0.007204 0.704893 0.813418 Co\n0.704893 0.007204 0.313418 Co\n0.685017 0.694668 0.454026 O\n0.359438 0.257595 0.268761 O\n0.006845 0.026665 0.231067 O\n0.026665 0.006845 0.731067 O\n0.257595 0.359438 0.768761 O\n0.694668 0.685017 0.954026 O\n",
"nsites": 16,
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"volume": 241.75906681877322,
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"formula_full": "Na8 Co2 O6",
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{
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"created_at": "2022-09-04T14:48:07.943718Z",
"structure_string": "Ho8 Pt2\n1.0\n-5.468723 -5.468723 0.000000\n-5.468723 0.000000 -5.468723\n0.000000 -5.468723 -5.468723\nHo Pt\n8 2\ndirect\n0.610271 0.610271 0.610271 Ho\n0.169186 0.610271 0.610271 Ho\n0.610271 0.169186 0.610271 Ho\n0.580814 0.139729 0.139729 Ho\n0.139729 0.139729 0.139729 Ho\n0.610271 0.610271 0.169186 Ho\n0.139729 0.580814 0.139729 Ho\n0.139729 0.139729 0.580814 Ho\n0.000000 0.000000 0.000000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 10,
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"elements": [
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],
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"volume": 327.10544558056085,
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{
"id": "mp-1074259",
"created_at": "2022-09-04T14:48:07.945455Z",
"structure_string": "Mg8 Si6\n1.0\n4.832410 0.000000 0.000000\n2.041821 7.455494 0.000000\n2.063383 2.389542 8.073091\nMg Si\n8 6\ndirect\n0.068938 0.406900 0.327605 Mg\n0.755597 0.889525 0.925814 Mg\n0.694745 0.161949 0.578572 Mg\n0.272908 0.888132 0.513779 Mg\n0.417064 0.617234 0.877480 Mg\n0.461538 0.658499 0.261132 Mg\n0.083720 0.411868 0.720612 Mg\n0.117602 0.105383 0.065245 Mg\n0.598991 0.004448 0.205524 Si\n0.644405 0.285000 0.252341 Si\n0.240403 0.023686 0.768166 Si\n0.887234 0.766514 0.402861 Si\n0.895671 0.503692 0.021366 Si\n0.611322 0.527129 0.579403 Si\n",
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{
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{
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{
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],
"chemical_system": "C-Fe-H-N",
"density": 2.7165123532414186,
"density_atomic": 0.10676090215261282,
"volume": 168.60104810906637,
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"updated_at": "2021-11-28T01:38:26.245000Z",
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}
]
}