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{
"id": "mp-1222493",
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"structure_string": "Li5 Y2 Sb4\n1.0\n2.243223 8.110479 0.000000\n-2.243223 8.110479 0.000000\n0.000000 3.732480 6.903870\nLi Y Sb\n5 2 4\ndirect\n0.759207 0.759207 0.223441 Li\n0.257232 0.257232 0.762622 Li\n0.826754 0.826754 0.508011 Li\n0.672530 0.672530 0.992758 Li\n0.175397 0.175397 0.491601 Li\n0.496920 0.496920 0.502355 Y\n0.998906 0.998906 0.000828 Y\n0.622896 0.622896 0.710370 Sb\n0.121125 0.121125 0.213585 Sb\n0.373379 0.373379 0.284257 Sb\n0.872563 0.872563 0.800322 Sb\n",
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{
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},
{
"id": "mp-10635",
"created_at": "2022-09-04T14:41:58.689471Z",
"structure_string": "Sn1 Sb1\n1.0\n0.000000 3.092193 3.092193\n3.092193 0.000000 3.092193\n3.092193 3.092193 0.000000\nSn Sb\n1 1\ndirect\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sb\n",
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"formula_full": "Sn1 Sb1",
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"updated_at": "2021-11-28T01:35:35.814000Z",
"spacegroup": 225
},
{
"id": "mp-756185",
"created_at": "2022-09-04T14:41:58.677283Z",
"structure_string": "Li2 Fe3 Ni1 O8\n1.0\n5.152410 -2.937452 0.000000\n5.152410 2.937452 0.000000\n3.477733 0.000000 4.804303\nLi Fe Ni O\n2 3 1 8\ndirect\n0.879799 0.879799 0.879799 Li\n0.499936 0.499936 0.499936 Li\n0.993644 0.502407 0.502407 Fe\n0.502407 0.993644 0.502407 Fe\n0.502407 0.502407 0.993644 Fe\n0.120390 0.120390 0.120390 Ni\n0.745037 0.745037 0.745037 O\n0.747164 0.747164 0.293009 O\n0.747164 0.293009 0.747164 O\n0.293009 0.747164 0.747164 O\n0.712303 0.250492 0.250492 O\n0.250492 0.712303 0.250492 O\n0.250492 0.250492 0.712303 O\n0.255755 0.255755 0.255755 O\n",
"nsites": 14,
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"elements": [
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"density": 4.203198913996833,
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"formula_full": "Li2 Fe3 Ni1 O8",
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{
"id": "mp-1201455",
"created_at": "2022-09-04T14:41:58.672245Z",
"structure_string": "Tm8 Co2 B26\n1.0\n7.253199 0.000000 0.000000\n0.000000 7.253199 0.000000\n0.000000 0.000000 6.812588\nTm Co B\n8 2 26\ndirect\n0.684894 0.181631 0.500000 Tm\n0.315106 0.818369 0.500000 Tm\n0.184894 0.318369 0.000000 Tm\n0.815106 0.681631 0.000000 Tm\n0.818369 0.684894 0.500000 Tm\n0.181631 0.315106 0.500000 Tm\n0.681631 0.184894 0.000000 Tm\n0.318369 0.815106 0.000000 Tm\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.909800 0.409800 0.250000 B\n0.090200 0.590200 0.250000 B\n0.409800 0.090200 0.750000 B\n0.590200 0.909800 0.750000 B\n0.590200 0.909800 0.250000 B\n0.409800 0.090200 0.250000 B\n0.909800 0.409800 0.750000 B\n0.090200 0.590200 0.750000 B\n0.538958 0.670592 0.245869 B\n0.461042 0.329408 0.245869 B\n0.038958 0.829408 0.745869 B\n0.961042 0.170592 0.745869 B\n0.329408 0.538958 0.245869 B\n0.670592 0.461042 0.245869 B\n0.170592 0.038958 0.745869 B\n0.829408 0.961042 0.745869 B\n0.461042 0.329408 0.754131 B\n0.538958 0.670592 0.754131 B\n0.961042 0.170592 0.254131 B\n0.038958 0.829408 0.254131 B\n0.670592 0.461042 0.754131 B\n0.329408 0.538958 0.754131 B\n0.829408 0.961042 0.254131 B\n0.170592 0.038958 0.254131 B\n",
"nsites": 36,
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"elements": [
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"Co",
"B"
],
"chemical_system": "B-Co-Tm",
"density": 8.110013163381188,
"density_atomic": 0.1004456629624834,
"volume": 358.4027317679814,
"volume_molar": 5.99542138743141,
"formula_full": "Tm8 Co2 B26",
"formula_reduced": "Tm4CoB13",
"formula_anonymous": "AB4C13",
"energy": -242.3021883,
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"updated_at": "2021-11-28T01:35:38.962000Z",
"spacegroup": 128
},
{
"id": "mp-1222191",
"created_at": "2022-09-04T14:41:58.656200Z",
"structure_string": "Mn4 Cr1 Ga5 Co10\n1.0\n16.551712 -2.021936 0.000000\n16.551712 2.021936 0.000000\n16.304714 0.000000 3.493376\nMn Cr Ga Co\n4 1 5 10\ndirect\n0.599736 0.599736 0.599736 Mn\n0.199952 0.199952 0.199952 Mn\n0.800048 0.800048 0.800048 Mn\n0.400264 0.400264 0.400264 Mn\n0.000000 0.000000 0.000000 Cr\n0.699924 0.699924 0.699924 Ga\n0.500000 0.500000 0.500000 Ga\n0.100126 0.100126 0.100126 Ga\n0.300076 0.300076 0.300076 Ga\n0.899874 0.899874 0.899874 Ga\n0.049634 0.049634 0.049634 Co\n0.849963 0.849963 0.849963 Co\n0.449990 0.449990 0.449990 Co\n0.650041 0.650041 0.650041 Co\n0.249999 0.249999 0.249999 Co\n0.349959 0.349959 0.349959 Co\n0.150037 0.150037 0.150037 Co\n0.750001 0.750001 0.750001 Co\n0.950366 0.950366 0.950366 Co\n0.550010 0.550010 0.550010 Co\n",
"nsites": 20,
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"elements": [
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"Ga",
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],
"chemical_system": "Co-Cr-Ga-Mn",
"density": 8.590914798695612,
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"formula_full": "Mn4 Cr1 Ga5 Co10",
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"updated_at": "2021-11-28T01:35:36.755000Z",
"spacegroup": 166
},
{
"id": "mp-1217687",
"created_at": "2022-09-04T14:41:58.654376Z",
"structure_string": "Tb2 Al3 Fe1\n1.0\n4.635125 -2.763768 0.000000\n4.635125 2.763768 0.000000\n2.987183 0.000000 4.494389\nTb Al Fe\n2 3 1\ndirect\n0.625719 0.625719 0.625719 Tb\n0.374281 0.374281 0.374281 Tb\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 6,
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],
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"density": 6.556217501706993,
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"formula_full": "Tb2 Al3 Fe1",
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{
"id": "mp-22620",
"created_at": "2022-09-04T14:41:58.626040Z",
"structure_string": "Ce2 Zn2 Sb2 O2\n1.0\n4.157669 0.000000 0.000000\n0.000000 4.157669 0.000000\n0.000000 0.000000 9.603213\nCe Zn Sb O\n2 2 2 2\ndirect\n0.000000 0.500000 0.379689 Ce\n0.500000 0.000000 0.620311 Ce\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.186854 Sb\n0.000000 0.500000 0.813146 Sb\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n",
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{
"id": "mp-1075273",
"created_at": "2022-09-04T14:41:57.622327Z",
"structure_string": "Mg6 Si8\n1.0\n5.394534 0.000000 0.000000\n-1.413683 7.279973 0.000000\n-2.237756 -3.103096 6.389590\nMg Si\n6 8\ndirect\n0.410697 0.727221 0.107312 Mg\n0.890057 0.191488 0.275545 Mg\n0.422062 0.463856 0.679772 Mg\n0.956255 0.649822 0.647947 Mg\n0.119182 0.963089 0.510524 Mg\n0.125377 0.103059 0.945741 Mg\n0.880331 0.291878 0.702410 Si\n0.887907 0.774491 0.050889 Si\n0.077821 0.567720 0.274278 Si\n0.463721 0.445338 0.295737 Si\n0.451502 0.133840 0.373151 Si\n0.635262 0.908408 0.554948 Si\n0.651517 0.339736 0.981157 Si\n0.534958 0.940166 0.854042 Si\n",
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"formula_full": "Mg6 Si8",
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{
"id": "mp-695957",
"created_at": "2022-09-04T14:41:57.629164Z",
"structure_string": "Ni4 H48 Br8 O48\n1.0\n11.131511 0.000000 0.000000\n0.000000 11.131511 0.000000\n0.000000 0.000000 11.131511\nNi H Br O\n4 48 8 48\ndirect\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.046955 0.633839 0.203604 H\n0.953045 0.133839 0.296396 H\n0.453045 0.366161 0.703604 H\n0.546955 0.866161 0.796396 H\n0.203604 0.046955 0.633839 H\n0.296396 0.953045 0.133839 H\n0.703604 0.453045 0.366161 H\n0.796396 0.546955 0.866161 H\n0.633839 0.203604 0.046955 H\n0.133839 0.296396 0.953045 H\n0.366161 0.703604 0.453045 H\n0.866161 0.796396 0.546955 H\n0.953045 0.366161 0.796396 H\n0.046955 0.866161 0.703604 H\n0.546955 0.633839 0.296396 H\n0.453045 0.133839 0.203604 H\n0.796396 0.953045 0.366161 H\n0.703604 0.046955 0.866161 H\n0.296396 0.546955 0.633839 H\n0.203604 0.453045 0.133839 H\n0.366161 0.796396 0.953045 H\n0.866161 0.703604 0.046955 H\n0.633839 0.296396 0.546955 H\n0.133839 0.203604 0.453045 H\n0.197322 0.401773 0.885697 H\n0.802678 0.901773 0.614303 H\n0.302678 0.598227 0.385697 H\n0.697322 0.098227 0.114303 H\n0.885697 0.197322 0.401773 H\n0.614303 0.802678 0.901773 H\n0.385697 0.302678 0.598227 H\n0.114303 0.697322 0.098227 H\n0.401773 0.885697 0.197322 H\n0.901773 0.614303 0.802678 H\n0.598227 0.385697 0.302678 H\n0.098227 0.114303 0.697322 H\n0.802678 0.598227 0.114303 H\n0.197322 0.098227 0.385697 H\n0.697322 0.401773 0.614303 H\n0.302678 0.901773 0.885697 H\n0.114303 0.802678 0.598227 H\n0.385697 0.197322 0.098227 H\n0.614303 0.697322 0.401773 H\n0.885697 0.302678 0.901773 H\n0.598227 0.114303 0.802678 H\n0.098227 0.385697 0.197322 H\n0.401773 0.614303 0.697322 H\n0.901773 0.885697 0.302678 H\n0.167687 0.832313 0.332313 Br\n0.832313 0.332313 0.167687 Br\n0.332313 0.167687 0.832313 Br\n0.667687 0.667687 0.667687 Br\n0.832313 0.167687 0.667687 Br\n0.167687 0.667687 0.832313 Br\n0.667687 0.832313 0.167687 Br\n0.332313 0.332313 0.332313 Br\n0.126525 0.643660 0.166245 O\n0.873475 0.143660 0.333755 O\n0.373475 0.356340 0.666245 O\n0.626525 0.856340 0.833755 O\n0.166245 0.126525 0.643660 O\n0.333755 0.873475 0.143660 O\n0.666245 0.373475 0.356340 O\n0.833755 0.626525 0.856340 O\n0.643660 0.166245 0.126525 O\n0.143660 0.333755 0.873475 O\n0.356340 0.666245 0.373475 O\n0.856340 0.833755 0.626525 O\n0.873475 0.356340 0.833755 O\n0.126525 0.856340 0.666245 O\n0.626525 0.643660 0.333755 O\n0.373475 0.143660 0.166245 O\n0.833755 0.873475 0.356340 O\n0.666245 0.126525 0.856340 O\n0.333755 0.626525 0.643660 O\n0.166245 0.373475 0.143660 O\n0.356340 0.833755 0.873475 O\n0.856340 0.666245 0.126525 O\n0.643660 0.333755 0.626525 O\n0.143660 0.166245 0.373475 O\n0.512405 0.470209 0.839254 O\n0.487595 0.970209 0.660746 O\n0.987595 0.529791 0.339254 O\n0.012405 0.029791 0.160746 O\n0.839254 0.512405 0.470209 O\n0.660746 0.487595 0.970209 O\n0.339254 0.987595 0.529791 O\n0.160746 0.012405 0.029791 O\n0.470209 0.839254 0.512405 O\n0.970209 0.660746 0.487595 O\n0.529791 0.339254 0.987595 O\n0.029791 0.160746 0.012405 O\n0.487595 0.529791 0.160746 O\n0.512405 0.029791 0.339254 O\n0.012405 0.470209 0.660746 O\n0.987595 0.970209 0.839254 O\n0.160746 0.487595 0.529791 O\n0.339254 0.512405 0.029791 O\n0.660746 0.012405 0.470209 O\n0.839254 0.987595 0.970209 O\n0.529791 0.160746 0.487595 O\n0.029791 0.339254 0.512405 O\n0.470209 0.660746 0.012405 O\n0.970209 0.839254 0.987595 O\n",
"nsites": 108,
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"elements": [
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"H",
"Br",
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{
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{
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"structure_string": "Yb2 I6 O22\n1.0\n7.206137 0.000000 0.000000\n2.594772 7.011410 0.000000\n0.859196 1.483596 9.411685\nYb I O\n2 6 22\ndirect\n0.768489 0.346163 0.835760 Yb\n0.231511 0.653837 0.164240 Yb\n0.842530 0.743556 0.507972 I\n0.157470 0.256444 0.492028 I\n0.368025 0.858887 0.801999 I\n0.631975 0.141113 0.198001 I\n0.243933 0.389608 0.863953 I\n0.756067 0.610392 0.136047 I\n0.918463 0.508108 0.639418 O\n0.081537 0.491892 0.360582 O\n0.656059 0.706128 0.415588 O\n0.343941 0.293872 0.584412 O\n0.693184 0.890555 0.644148 O\n0.306816 0.109445 0.355852 O\n0.482811 0.609580 0.767797 O\n0.517189 0.390420 0.232203 O\n0.185840 0.806761 0.929915 O\n0.814160 0.193239 0.070085 O\n0.210358 0.952235 0.642618 O\n0.789642 0.047765 0.357382 O\n0.501381 0.225939 0.883113 O\n0.498619 0.774061 0.116887 O\n0.122597 0.211565 0.859010 O\n0.877403 0.788435 0.140990 O\n0.204272 0.413426 0.052201 O\n0.795728 0.586574 0.947799 O\n0.803400 0.257727 0.590866 O\n0.196600 0.742273 0.409134 O\n0.847249 0.017427 0.759969 O\n0.152751 0.982573 0.240031 O\n",
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}
]
}