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{
"id": "mp-1402587",
"created_at": "2022-09-04T14:42:24.240260Z",
"structure_string": "Se2 Cl2 O5\n1.0\n-1.851912 1.851912 10.676151\n1.851912 -1.851912 10.676151\n1.851912 1.851912 -10.676151\nSe Cl O\n2 2 5\ndirect\n0.085180 0.085180 0.000000 Se\n0.914820 0.914820 0.000000 Se\n0.194765 0.194765 0.000000 Cl\n0.805235 0.805235 0.000000 Cl\n0.900548 0.400548 0.500000 O\n0.400548 0.900548 0.500000 O\n0.099452 0.599452 0.500000 O\n0.599452 0.099452 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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{
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"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",
"nsites": 10,
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"elements": [
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"Rb",
"Tm",
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"volume": 350.3972318019032,
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"formula_full": "K1 Rb2 Tm1 Cl6",
"formula_reduced": "KRb2TmCl6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:45.775000Z",
"spacegroup": 225
},
{
"id": "mp-1206401",
"created_at": "2022-09-04T14:42:23.057609Z",
"structure_string": "La1 Rh3 C1\n1.0\n4.266945 0.000000 0.000000\n0.000000 4.266945 0.000000\n0.000000 0.000000 4.266945\nLa Rh C\n1 3 1\ndirect\n0.500000 0.500000 0.500000 La\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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"elements": [
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"density": 9.824463710108393,
"density_atomic": 0.06436042000042175,
"volume": 77.68749799903784,
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"formula_full": "La1 Rh3 C1",
"formula_reduced": "LaRh3C",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:35:49.226000Z",
"spacegroup": 221
},
{
"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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"density": 4.310780529118455,
"density_atomic": 0.08659548220324635,
"volume": 277.1507172125923,
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"formula_full": "Mn8 O8 F8",
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"updated_at": "2021-11-28T01:35:42.431000Z",
"spacegroup": 1
},
{
"id": "mp-1219919",
"created_at": "2022-09-04T14:42:23.065661Z",
"structure_string": "Pr2 Cd1 Sb4\n1.0\n4.404663 0.000000 0.000000\n0.000000 4.404663 0.000000\n0.000000 0.000000 10.862510\nPr Cd Sb\n2 1 4\ndirect\n0.500000 0.000000 0.764366 Pr\n0.000000 0.500000 0.235634 Pr\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.328235 Sb\n0.000000 0.500000 0.671765 Sb\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.943855881914449,
"density_atomic": 0.03321562879091784,
"volume": 210.7441663700797,
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"formula_full": "Pr2 Cd1 Sb4",
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"formula_anonymous": "AB2C4",
"energy": -32.72958671,
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"updated_at": "2021-11-28T01:35:45.738000Z",
"spacegroup": 115
},
{
"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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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 3.794512336012801,
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"volume": 286.6509843583679,
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"formula_full": "Li10 Mn6 O16",
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"spacegroup": 15
},
{
"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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],
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"density": 2.271628066909093,
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"volume": 659.258612714822,
"volume_molar": 15.269800626965324,
"formula_full": "Fe2 Ag2 As2 S8 N12",
"formula_reduced": "FeAgAs(S2N3)2",
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"energy": -151.3178713,
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},
{
"id": "mp-758878",
"created_at": "2022-09-04T14:42:23.068471Z",
"structure_string": "Li3 Fe8 O3 F13\n1.0\n3.125663 5.483190 0.000000\n-3.125663 5.483190 0.000000\n0.000000 3.712720 9.769048\nLi Fe O F\n3 8 3 13\ndirect\n0.009231 0.009231 0.989450 Li\n0.186105 0.186105 0.429980 Li\n0.806814 0.806814 0.571841 Li\n0.518745 0.001447 0.991567 Fe\n0.001447 0.518745 0.991567 Fe\n0.262539 0.741730 0.249724 Fe\n0.744497 0.744497 0.265578 Fe\n0.741730 0.262539 0.249724 Fe\n0.239295 0.751515 0.752803 Fe\n0.751515 0.239295 0.752803 Fe\n0.263711 0.263711 0.733682 Fe\n0.643786 0.643786 0.123519 O\n0.896222 0.896222 0.877509 O\n0.360007 0.360007 0.880771 O\n0.101151 0.665826 0.134591 F\n0.117050 0.117050 0.121570 F\n0.665826 0.101151 0.134591 F\n0.370587 0.871522 0.365008 F\n0.881671 0.881671 0.367728 F\n0.378682 0.378682 0.363171 F\n0.871522 0.370587 0.365008 F\n0.615848 0.615848 0.650798 F\n0.117294 0.631765 0.630440 F\n0.126224 0.126224 0.627014 F\n0.631765 0.117294 0.630440 F\n0.345751 0.914398 0.870515 F\n0.914398 0.345751 0.870515 F\n",
"nsites": 27,
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"elements": [
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"density": 3.7815137475771086,
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"volume": 334.85569230889786,
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"formula_full": "Li3 Fe8 O3 F13",
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"updated_at": "2021-11-28T01:35:46.171000Z",
"spacegroup": 8
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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",
"nsites": 64,
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"volume_molar": 16.767194210352137,
"formula_full": "Re4 Pt4 N20 Cl32 O4",
"formula_reduced": "RePtN5Cl8O",
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"spacegroup": 62
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{
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{
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{
"id": "mp-1183936",
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