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{
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{
"id": "mp-1114032",
"created_at": "2022-09-04T14:42:24.243364Z",
"structure_string": "K1 Rb2 Tm1 Cl6\n1.0\n0.000000 5.595560 5.595560\n5.595560 0.000000 5.595560\n5.595560 5.595560 0.000000\nK Rb Tm Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tm\n0.767793 0.232207 0.232207 Cl\n0.232207 0.232207 0.767793 Cl\n0.232207 0.767793 0.767793 Cl\n0.232207 0.767793 0.232207 Cl\n0.767793 0.232207 0.767793 Cl\n0.767793 0.767793 0.232207 Cl\n",
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{
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"structure_string": "Ta8 Mn2 S16\n1.0\n3.343626 -5.791331 0.000000\n3.343626 5.791331 0.000000\n0.000000 0.000000 12.497301\nTa Mn S\n8 2 16\ndirect\n0.505900 0.494100 0.750000 Ta\n0.011799 0.505900 0.250000 Ta\n0.494100 0.988201 0.250000 Ta\n0.505900 0.011799 0.750000 Ta\n0.988201 0.494100 0.750000 Ta\n0.494100 0.505900 0.250000 Ta\n0.000000 0.000000 0.750000 Ta\n0.000000 0.000000 0.250000 Ta\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.831599 0.168401 0.374544 S\n0.831599 0.663198 0.374544 S\n0.336802 0.168401 0.374544 S\n0.663198 0.831599 0.874544 S\n0.168401 0.336802 0.625456 S\n0.168401 0.831599 0.874544 S\n0.168401 0.336802 0.874544 S\n0.831599 0.168401 0.125456 S\n0.336802 0.168401 0.125456 S\n0.663198 0.831599 0.625456 S\n0.333333 0.666667 0.121535 S\n0.666667 0.333333 0.621535 S\n0.666667 0.333333 0.878465 S\n0.333333 0.666667 0.378465 S\n0.831599 0.663198 0.125456 S\n0.168401 0.831599 0.625456 S\n",
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"formula_full": "Ta8 Mn2 S16",
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"updated_at": "2021-11-28T01:35:45.428000Z",
"spacegroup": 194
},
{
"id": "mp-752784",
"created_at": "2022-09-04T14:42:24.221862Z",
"structure_string": "Mn8 O8 F8\n1.0\n5.656334 0.000000 0.000000\n-0.119740 6.934801 0.000000\n-0.237135 -0.433530 7.065566\nMn O F\n8 8 8\ndirect\n0.463204 0.751267 0.251011 Mn\n0.506023 0.751195 0.751433 Mn\n0.564310 0.245322 0.262063 Mn\n0.401270 0.253937 0.757040 Mn\n0.118731 0.498509 0.486911 Mn\n0.855946 0.500011 0.993722 Mn\n0.927101 0.999015 0.509223 Mn\n0.137677 0.002035 0.994757 Mn\n0.175314 0.030340 0.729856 O\n0.368863 0.693297 0.502436 O\n0.373198 0.197946 0.024704 O\n0.345536 0.300197 0.489677 O\n0.379521 0.808850 0.996219 O\n0.629979 0.987334 0.323246 O\n0.629105 0.507922 0.191214 O\n0.603432 0.489667 0.802001 O\n0.096809 0.465264 0.792254 F\n0.111881 0.540811 0.192977 F\n0.130969 0.964232 0.269545 F\n0.653428 0.016408 0.709735 F\n0.889038 0.800003 0.954271 F\n0.863022 0.295762 0.456593 F\n0.885578 0.701961 0.528185 F\n0.890066 0.198713 0.030931 F\n",
"nsites": 24,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.310780529118455,
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"volume": 277.1507172125923,
"volume_molar": 6.954335961621608,
"formula_full": "Mn8 O8 F8",
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"energy": -183.83597022,
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"spacegroup": 1
},
{
"id": "mp-1018899",
"created_at": "2022-09-04T14:42:24.223299Z",
"structure_string": "Pr2 Sb2 Pd2\n1.0\n2.313945 -4.007870 0.000000\n2.313945 4.007870 0.000000\n0.000000 0.000000 8.117843\nPr Sb Pd\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n0.333333 0.666667 0.250000 Pd\n0.666667 0.333333 0.750000 Pd\n",
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"density": 8.140879098458896,
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"formula_full": "Pr2 Sb2 Pd2",
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"updated_at": "2021-11-28T01:35:51.040000Z",
"spacegroup": 194
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{
"id": "mp-1297800",
"created_at": "2022-09-04T14:42:24.249373Z",
"structure_string": "Li10 Mn6 O16\n1.0\n-1.677156 4.851578 2.964435\n1.724683 -4.719874 8.705464\n3.426818 4.768485 0.067503\nLi Mn O\n10 6 16\ndirect\n0.749830 0.249939 0.499581 Li\n0.250730 0.749919 0.499426 Li\n0.512017 0.999941 0.999571 Li\n0.988366 0.499869 0.999484 Li\n0.244667 0.252521 0.504005 Li\n0.751442 0.752541 0.504124 Li\n0.520681 0.006385 0.506179 Li\n0.977927 0.493658 0.495276 Li\n0.026620 0.993689 0.495338 Li\n0.473293 0.506410 0.506028 Li\n0.486689 0.499174 0.999487 Mn\n0.250561 0.750026 0.999797 Mn\n0.751005 0.750376 0.000879 Mn\n0.013555 0.999174 0.999671 Mn\n0.747805 0.250395 0.001584 Mn\n0.249621 0.249967 0.999785 Mn\n0.348429 0.380203 0.239586 O\n0.911721 0.880212 0.239620 O\n0.150705 0.119280 0.761539 O\n0.587869 0.619283 0.761699 O\n0.894519 0.357566 0.212452 O\n0.392849 0.857554 0.212424 O\n0.131677 0.125544 0.223401 O\n0.611571 0.618005 0.217245 O\n0.670909 0.118034 0.217391 O\n0.144634 0.625646 0.223577 O\n0.604533 0.142506 0.787480 O\n0.108212 0.642563 0.787646 O\n0.367804 0.373857 0.774511 O\n0.889143 0.881005 0.778504 O\n0.832667 0.381002 0.778329 O\n0.357948 0.873755 0.774382 O\n",
"nsites": 32,
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],
"chemical_system": "Li-Mn-O",
"density": 3.794512336012801,
"density_atomic": 0.11163401399659578,
"volume": 286.6509843583679,
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"formula_full": "Li10 Mn6 O16",
"formula_reduced": "Li5Mn3O8",
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"energy": -221.70535639,
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"spacegroup": 15
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{
"id": "mp-1181427",
"created_at": "2022-09-04T14:42:24.494107Z",
"structure_string": "Fe2 Ag2 As2 S8 N12\n1.0\n10.000572 0.000000 0.000000\n0.000000 10.000572 0.000000\n0.000000 0.000000 6.591832\nFe Ag As S N\n2 2 2 8 12\ndirect\n0.000000 0.500000 0.750000 Fe\n0.500000 0.000000 0.250000 Fe\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.589907 0.355643 0.287425 S\n0.910093 0.855643 0.787425 S\n0.355643 0.410093 0.712575 S\n0.144357 0.910093 0.212575 S\n0.410093 0.644357 0.287425 S\n0.089907 0.144357 0.787425 S\n0.644357 0.589907 0.712575 S\n0.855643 0.089907 0.212575 S\n0.951280 0.346530 0.874562 N\n0.548720 0.846530 0.374562 N\n0.346530 0.048720 0.125438 N\n0.153470 0.548720 0.625438 N\n0.048720 0.653470 0.874562 N\n0.451280 0.153470 0.374562 N\n0.653470 0.951280 0.125438 N\n0.846530 0.451280 0.625438 N\n0.154227 0.654227 0.750000 N\n0.345773 0.154227 0.250000 N\n0.654227 0.845773 0.250000 N\n0.845773 0.345773 0.750000 N\n",
"nsites": 26,
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"formula_full": "Fe2 Ag2 As2 S8 N12",
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{
"id": "mp-1079089",
"created_at": "2022-09-04T14:42:24.513395Z",
"structure_string": "Dy2 Si4 Ir4\n1.0\n4.128097 0.000000 0.000000\n0.000000 4.128097 0.000000\n0.000000 0.000000 9.871454\nDy Si Ir\n2 4 4\ndirect\n0.000000 0.500000 0.254952 Dy\n0.500000 0.000000 0.745048 Dy\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.868932 Si\n0.500000 0.000000 0.131068 Si\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.628673 Ir\n0.500000 0.000000 0.371327 Ir\n",
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"formula_full": "Dy2 Si4 Ir4",
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{
"id": "mp-1199902",
"created_at": "2022-09-04T14:42:24.518516Z",
"structure_string": "Re4 Pt4 N20 Cl32 O4\n1.0\n8.163987 0.000000 0.000000\n0.000000 8.561900 0.000000\n0.000000 0.000000 25.492769\nRe Pt N Cl O\n4 4 20 32 4\ndirect\n0.250000 0.762059 0.080090 Re\n0.250000 0.737941 0.580090 Re\n0.750000 0.237941 0.919910 Re\n0.750000 0.262059 0.419910 Re\n0.250000 0.819600 0.841054 Pt\n0.250000 0.680400 0.341054 Pt\n0.750000 0.180400 0.158946 Pt\n0.750000 0.319600 0.658946 Pt\n0.250000 0.991029 0.886029 N\n0.250000 0.508971 0.386029 N\n0.750000 0.008971 0.113971 N\n0.750000 0.491029 0.613971 N\n0.093671 0.955557 0.784929 N\n0.406329 0.544443 0.284929 N\n0.593671 0.044443 0.215071 N\n0.906329 0.455557 0.715071 N\n0.906329 0.044443 0.215071 N\n0.593671 0.455557 0.715071 N\n0.406329 0.955557 0.784929 N\n0.093671 0.544443 0.284929 N\n0.117299 0.667283 0.882995 N\n0.382701 0.832717 0.382995 N\n0.617299 0.332717 0.117005 N\n0.882701 0.167283 0.617005 N\n0.882701 0.332717 0.117005 N\n0.617299 0.167283 0.617005 N\n0.382701 0.667283 0.882995 N\n0.117299 0.832717 0.382995 N\n0.250000 0.499803 0.061447 Cl\n0.250000 0.000197 0.561447 Cl\n0.750000 0.500197 0.938553 Cl\n0.750000 0.999803 0.438553 Cl\n0.051202 0.722433 0.142493 Cl\n0.448798 0.777567 0.642493 Cl\n0.551202 0.277567 0.857507 Cl\n0.948798 0.222433 0.357507 Cl\n0.948798 0.277567 0.857507 Cl\n0.551202 0.222433 0.357507 Cl\n0.448798 0.722433 0.142493 Cl\n0.051202 0.777567 0.642493 Cl\n0.051256 0.801819 0.017673 Cl\n0.448744 0.698181 0.517673 Cl\n0.551256 0.198181 0.982327 Cl\n0.948744 0.301819 0.482327 Cl\n0.948744 0.198181 0.982327 Cl\n0.551256 0.301819 0.482327 Cl\n0.448744 0.801819 0.017673 Cl\n0.051256 0.698181 0.517673 Cl\n0.250000 0.024636 0.099533 Cl\n0.250000 0.475364 0.599533 Cl\n0.750000 0.975364 0.900467 Cl\n0.750000 0.524636 0.400467 Cl\n0.250000 0.631137 0.771070 Cl\n0.250000 0.868863 0.271070 Cl\n0.750000 0.368863 0.228930 Cl\n0.750000 0.131137 0.728930 Cl\n0.750000 0.983792 0.241989 Cl\n0.750000 0.516208 0.741989 Cl\n0.250000 0.016208 0.758011 Cl\n0.250000 0.483792 0.258011 Cl\n0.250000 0.591264 0.901514 O\n0.250000 0.908736 0.401514 O\n0.750000 0.408736 0.098486 O\n0.750000 0.091264 0.598486 O\n",
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"formula_full": "Re4 Pt4 N20 Cl32 O4",
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{
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"structure_string": "Dy5 Al15\n1.0\n12.073569 -3.055458 0.000000\n12.073569 3.055458 0.000000\n11.300324 0.000000 5.235414\nDy Al\n5 15\ndirect\n0.000000 0.000000 0.000000 Dy\n0.869209 0.869209 0.869209 Dy\n0.130791 0.130791 0.130791 Dy\n0.599913 0.599913 0.599913 Dy\n0.400087 0.400087 0.400087 Dy\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.364052 0.870627 0.364052 Al\n0.364052 0.364052 0.870627 Al\n0.870627 0.364052 0.364052 Al\n0.635948 0.129373 0.635948 Al\n0.635948 0.635948 0.129373 Al\n0.129373 0.635948 0.635948 Al\n0.118589 0.563882 0.118589 Al\n0.118589 0.118589 0.563882 Al\n0.563882 0.118589 0.118589 Al\n0.881411 0.436118 0.881411 Al\n0.881411 0.881411 0.436118 Al\n0.436118 0.881411 0.881411 Al\n",
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{
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],
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"formula_full": "K2 Li1 Pd1 F6",
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{
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"formula_full": "Y2 Hg6",
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"spacegroup": 194
},
{
"id": "mp-540569",
"created_at": "2022-09-04T14:42:24.257969Z",
"structure_string": "Cs1 Cr5 S8\n1.0\n1.762712 9.053629 0.000000\n-1.762712 9.053629 0.000000\n0.000000 2.274088 8.543707\nCs Cr S\n1 5 8\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Cr\n0.340034 0.340034 0.979627 Cr\n0.659966 0.659966 0.020373 Cr\n0.295403 0.295403 0.334678 Cr\n0.704597 0.704597 0.665322 Cr\n0.576471 0.576471 0.851307 S\n0.423529 0.423529 0.148693 S\n0.088848 0.088848 0.160822 S\n0.911152 0.911152 0.839178 S\n0.173642 0.173642 0.514638 S\n0.826358 0.826358 0.485362 S\n0.238819 0.238819 0.842711 S\n0.761181 0.761181 0.157289 S\n",
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"elements": [
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],
"chemical_system": "Cr-Cs-S",
"density": 3.954439770889595,
"density_atomic": 0.051339027633042794,
"volume": 272.6970230146963,
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"formula_full": "Cs1 Cr5 S8",
"formula_reduced": "CsCr5S8",
"formula_anonymous": "AB5C8",
"energy": -97.48322861,
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"updated_at": "2021-11-28T01:35:43.445000Z",
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}
]
}