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{
"id": "mp-16626",
"created_at": "2022-09-04T14:39:29.652185Z",
"structure_string": "Sm2 Al14 Au6\n1.0\n7.451563 -4.068817 0.000000\n7.451563 4.068817 0.000000\n5.229845 0.000000 6.688033\nSm Al Au\n2 14 6\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.930590 0.147261 0.332148 Al\n0.332148 0.930590 0.147261 Al\n0.147261 0.332148 0.930590 Al\n0.569410 0.167852 0.352739 Al\n0.352739 0.569410 0.167852 Al\n0.167852 0.352739 0.569410 Al\n0.069410 0.852739 0.667852 Al\n0.667852 0.069410 0.852739 Al\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.832148 0.647261 0.430590 Al\n0.647261 0.430590 0.832148 Al\n0.430590 0.832148 0.647261 Al\n0.852739 0.667852 0.069410 Al\n0.250000 0.572001 0.927999 Au\n0.927999 0.250000 0.572001 Au\n0.572001 0.927999 0.250000 Au\n0.750000 0.427999 0.072001 Au\n0.072001 0.750000 0.427999 Au\n0.427999 0.072001 0.750000 Au\n",
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{
"id": "mp-866714",
"created_at": "2022-09-04T14:39:29.654089Z",
"structure_string": "La12 Ni4 Br12\n1.0\n-6.113339 6.113339 5.808900\n6.113339 -6.113339 5.808900\n6.113339 6.113339 -5.808900\nLa Ni Br\n12 4 12\ndirect\n0.387571 0.612429 0.000000 La\n0.612429 0.387571 0.000000 La\n0.637571 0.137571 0.275143 La\n0.862429 0.362429 0.724857 La\n0.407628 0.402222 0.262995 La\n0.139227 0.144634 0.737005 La\n0.110773 0.347778 0.505406 La\n0.842372 0.605366 0.494594 La\n0.597778 0.592372 0.737005 La\n0.855366 0.860773 0.262995 La\n0.652222 0.889227 0.494594 La\n0.394634 0.157628 0.505406 La\n0.626962 0.626962 0.253923 Ni\n0.373038 0.373038 0.746077 Ni\n0.876962 0.123038 0.500000 Ni\n0.623038 0.376962 0.500000 Ni\n0.366040 0.633960 0.500000 Br\n0.133960 0.866040 0.500000 Br\n0.116040 0.116040 0.232080 Br\n0.883960 0.883960 0.767920 Br\n0.891565 0.636661 0.000953 Br\n0.635708 0.890611 0.999047 Br\n0.614292 0.113339 0.754903 Br\n0.358435 0.859389 0.245097 Br\n0.363339 0.108435 0.999047 Br\n0.109389 0.364292 0.000953 Br\n0.886661 0.385708 0.245097 Br\n0.140611 0.641565 0.754903 Br\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Br-La-Ni",
"density": 5.469885839927629,
"density_atomic": 0.03224387148308477,
"volume": 868.3820742397168,
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"formula_full": "La12 Ni4 Br12",
"formula_reduced": "La3NiBr3",
"formula_anonymous": "AB3C3",
"energy": -145.04262776,
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"updated_at": "2021-11-28T01:34:34.027000Z",
"spacegroup": 98
},
{
"id": "mp-1209224",
"created_at": "2022-09-04T14:39:29.613630Z",
"structure_string": "Rb4 Yb4 P8 O28\n1.0\n11.255984 0.000000 0.000000\n0.000000 7.924839 0.000000\n0.000000 2.379450 8.577766\nRb Yb P O\n4 4 8 28\ndirect\n0.819558 0.818924 0.556922 Rb\n0.180442 0.181076 0.443078 Rb\n0.319558 0.181076 0.943078 Rb\n0.680442 0.818924 0.056922 Rb\n0.399914 0.762819 0.757393 Yb\n0.600086 0.237181 0.242607 Yb\n0.899914 0.237181 0.742607 Yb\n0.100086 0.762819 0.257393 Yb\n0.133311 0.566019 0.692001 P\n0.866689 0.433981 0.307999 P\n0.633311 0.433981 0.807999 P\n0.366689 0.566019 0.192001 P\n0.097997 0.866549 0.821989 P\n0.902003 0.133451 0.178011 P\n0.597997 0.133451 0.678011 P\n0.402003 0.866549 0.321989 P\n0.073594 0.387178 0.728565 O\n0.926406 0.612822 0.271435 O\n0.573594 0.612822 0.771435 O\n0.426406 0.387178 0.228565 O\n0.223756 0.918869 0.759810 O\n0.776244 0.081131 0.240190 O\n0.723756 0.081131 0.740190 O\n0.276244 0.918869 0.259810 O\n0.264504 0.551817 0.736650 O\n0.735496 0.448183 0.263350 O\n0.764504 0.448183 0.763350 O\n0.235496 0.551817 0.236650 O\n0.109050 0.669411 0.523396 O\n0.890950 0.330589 0.476604 O\n0.609050 0.330589 0.976604 O\n0.390950 0.669411 0.023396 O\n0.408386 0.851340 0.495795 O\n0.591614 0.148660 0.504205 O\n0.908386 0.148660 0.004205 O\n0.091614 0.851340 0.995795 O\n0.067634 0.671799 0.802903 O\n0.932366 0.328201 0.197097 O\n0.567634 0.328201 0.697097 O\n0.432366 0.671799 0.302903 O\n0.502993 0.012648 0.771915 O\n0.497007 0.987352 0.228085 O\n0.002993 0.987352 0.728085 O\n0.997007 0.012648 0.271915 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Yb",
"P",
"O"
],
"chemical_system": "O-P-Rb-Yb",
"density": 3.7540323383485914,
"density_atomic": 0.05750486217636412,
"volume": 765.1526903073782,
"volume_molar": 10.47240273619027,
"formula_full": "Rb4 Yb4 P8 O28",
"formula_reduced": "RbYbP2O7",
"formula_anonymous": "ABC2D7",
"energy": -317.45174838,
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"updated_at": "2021-11-28T01:34:34.534000Z",
"spacegroup": 14
},
{
"id": "mp-27677",
"created_at": "2022-09-04T14:39:29.677049Z",
"structure_string": "K1 Cu4 S3\n1.0\n3.897430 0.000000 0.000000\n0.000000 3.897430 0.000000\n0.000000 0.000000 9.295117\nK Cu S\n1 4 3\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.841862 Cu\n0.500000 0.000000 0.841862 Cu\n0.000000 0.500000 0.158138 Cu\n0.500000 0.000000 0.158138 Cu\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.708456 S\n0.500000 0.500000 0.291544 S\n",
"nsites": 8,
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"elements": [
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"Cu",
"S"
],
"chemical_system": "Cu-K-S",
"density": 4.580572272795164,
"density_atomic": 0.056660249000716256,
"volume": 141.19246104793626,
"volume_molar": 10.628510933518616,
"formula_full": "K1 Cu4 S3",
"formula_reduced": "KCu4S3",
"formula_anonymous": "AB3C4",
"energy": -34.6629612,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:25.720000Z",
"spacegroup": 123
},
{
"id": "mp-1208327",
"created_at": "2022-09-04T14:39:28.287877Z",
"structure_string": "Tb3 Al9 Ni6\n1.0\n4.529699 -7.845669 0.000000\n4.529699 7.845669 0.000000\n0.000000 0.000000 4.060542\nTb Al Ni\n3 9 6\ndirect\n0.333333 0.666667 0.500000 Tb\n0.666667 0.333333 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.295995 0.000000 0.500000 Al\n0.704005 0.000000 0.500000 Al\n0.000000 0.295995 0.500000 Al\n0.000000 0.704005 0.500000 Al\n0.704005 0.704005 0.500000 Al\n0.295995 0.295995 0.500000 Al\n0.181683 0.363367 0.000000 Ni\n0.818317 0.636633 0.000000 Ni\n0.636633 0.818317 0.000000 Ni\n0.363367 0.181683 0.000000 Ni\n0.181683 0.818317 0.000000 Ni\n0.818317 0.181683 0.000000 Ni\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Al-Ni-Tb",
"density": 6.1664822555126,
"density_atomic": 0.06236762077787198,
"volume": 288.6112982265053,
"volume_molar": 9.655877015813074,
"formula_full": "Tb3 Al9 Ni6",
"formula_reduced": "TbAl3Ni2",
"formula_anonymous": "AB2C3",
"energy": -94.09832513,
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"updated_at": "2021-11-28T01:34:36.505000Z",
"spacegroup": 191
},
{
"id": "mp-1046067",
"created_at": "2022-09-04T14:39:29.737389Z",
"structure_string": "Ca2 Mn10 O14\n1.0\n3.161269 -0.000123 0.000000\n1.580432 5.202489 -0.000029\n0.000000 -0.000131 18.277800\nCa Mn O\n2 10 14\ndirect\n0.201795 0.596355 0.750014 Ca\n0.798155 0.403733 0.249982 Ca\n0.000039 0.999835 0.500059 Mn\n0.276532 0.446870 0.073865 Mn\n0.723483 0.553109 0.926114 Mn\n0.540600 0.918803 0.153339 Mn\n0.459370 0.081248 0.846696 Mn\n0.000215 0.999793 0.999978 Mn\n0.723556 0.552966 0.573900 Mn\n0.276436 0.447032 0.426094 Mn\n0.459324 0.081313 0.653340 Mn\n0.540632 0.918749 0.346651 Mn\n0.547265 0.905486 0.750009 O\n0.452659 0.094654 0.249992 O\n0.351888 0.296171 0.971188 O\n0.648125 0.703822 0.028785 O\n0.648135 0.703772 0.471269 O\n0.351833 0.296254 0.528741 O\n0.816273 0.367315 0.835552 O\n0.183709 0.632710 0.164441 O\n0.183701 0.632731 0.335555 O\n0.816265 0.367323 0.664435 O\n0.092840 0.814446 0.895208 O\n0.907172 0.185533 0.104763 O\n0.907231 0.185400 0.395222 O\n0.092770 0.814576 0.604812 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 4.7148210991185415,
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"volume": 300.6087912283442,
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"formula_full": "Ca2 Mn10 O14",
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"spacegroup": 63
},
{
"id": "mp-17017",
"created_at": "2022-09-04T14:39:27.711130Z",
"structure_string": "Al36 Co12 Cu3\n1.0\n4.016126 7.618923 0.000000\n-4.016126 7.618923 0.000000\n0.000000 3.866277 11.757396\nAl Co Cu\n36 12 3\ndirect\n0.964623 0.393312 0.163200 Al\n0.393312 0.964623 0.163200 Al\n0.972820 0.397897 0.385667 Al\n0.397897 0.972820 0.385667 Al\n0.150108 0.591905 0.389171 Al\n0.591905 0.150108 0.389171 Al\n0.260196 0.722260 0.173260 Al\n0.722260 0.260196 0.173260 Al\n0.163013 0.576264 0.020990 Al\n0.576264 0.163013 0.020990 Al\n0.252602 0.747398 0.500000 Al\n0.747398 0.252602 0.500000 Al\n0.035377 0.606688 0.836800 Al\n0.606688 0.035377 0.836800 Al\n0.027180 0.602103 0.614333 Al\n0.520479 0.520479 0.331654 Al\n0.238627 0.238627 0.538306 Al\n0.056561 0.056561 0.324627 Al\n0.235615 0.235615 0.966780 Al\n0.479521 0.479521 0.668346 Al\n0.761373 0.761373 0.461694 Al\n0.943439 0.943439 0.675373 Al\n0.764385 0.764385 0.033220 Al\n0.075313 0.075313 0.912388 Al\n0.299590 0.299590 0.730687 Al\n0.924687 0.924687 0.087612 Al\n0.700410 0.700410 0.269313 Al\n0.668099 0.668099 0.780507 Al\n0.331901 0.331901 0.219493 Al\n0.423736 0.836987 0.979010 Al\n0.836987 0.423736 0.979010 Al\n0.277740 0.739804 0.826740 Al\n0.739804 0.277740 0.826740 Al\n0.408095 0.849892 0.610829 Al\n0.849892 0.408095 0.610829 Al\n0.602103 0.027180 0.614333 Al\n0.038812 0.597049 0.219350 Co\n0.597049 0.038812 0.219350 Co\n0.961188 0.402951 0.780650 Co\n0.402951 0.961188 0.780650 Co\n0.913219 0.913219 0.890013 Co\n0.907670 0.907670 0.496113 Co\n0.600828 0.600828 0.482706 Co\n0.396607 0.396607 0.869365 Co\n0.086781 0.086781 0.109987 Co\n0.092330 0.092330 0.503887 Co\n0.399172 0.399172 0.517294 Co\n0.603393 0.603393 0.130635 Co\n0.910173 0.910173 0.287263 Cu\n0.089827 0.089827 0.712737 Cu\n0.500000 0.500000 0.000000 Cu\n",
"nsites": 51,
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"Co",
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],
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"density": 4.313762648159755,
"density_atomic": 0.07088071999870459,
"volume": 719.518650500899,
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"formula_full": "Al36 Co12 Cu3",
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"formula_anonymous": "AB4C12",
"energy": -253.58838671,
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"updated_at": "2021-11-28T01:34:34.997000Z",
"spacegroup": 12
},
{
"id": "mp-1191515",
"created_at": "2022-09-04T14:39:29.944947Z",
"structure_string": "Ca2 Mn2 Si4 O17\n1.0\n2.980588 4.432623 0.000000\n-2.980588 4.432623 0.000000\n0.000000 1.723269 11.803977\nCa Mn Si O\n2 2 4 17\ndirect\n0.703363 0.703363 0.729032 Ca\n0.296637 0.296637 0.270968 Ca\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.047696 0.047696 0.849079 Si\n0.952304 0.952304 0.150921 Si\n0.118936 0.118936 0.590165 Si\n0.881064 0.881064 0.409835 Si\n0.909024 0.366729 0.874067 O\n0.366729 0.909024 0.874067 O\n0.090976 0.633271 0.125933 O\n0.633271 0.090976 0.125933 O\n0.871652 0.871652 0.922970 O\n0.128348 0.128348 0.077030 O\n0.005934 0.005934 0.718610 O\n0.994066 0.994066 0.281390 O\n0.982520 0.447823 0.592000 O\n0.447823 0.982520 0.592000 O\n0.017480 0.552177 0.408000 O\n0.552177 0.017480 0.408000 O\n0.000000 0.000000 0.500000 O\n0.364233 0.364233 0.940534 O\n0.635767 0.635767 0.059466 O\n0.415298 0.415298 0.751200 O\n0.584702 0.584702 0.248800 O\n",
"nsites": 25,
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"elements": [
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"formula_full": "Ca2 Mn2 Si4 O17",
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"energy": -185.78120943,
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},
{
"id": "mp-1224475",
"created_at": "2022-09-04T14:39:29.791202Z",
"structure_string": "Hf4 Pt16\n1.0\n4.016696 0.000000 0.000000\n0.000000 4.016696 0.000000\n0.000000 0.000000 20.177991\nHf Pt\n4 16\ndirect\n0.000000 0.000000 0.196580 Hf\n0.000000 0.000000 0.399447 Hf\n0.000000 0.000000 0.600553 Hf\n0.000000 0.000000 0.803420 Hf\n0.500000 0.500000 0.000000 Pt\n0.500000 0.500000 0.200373 Pt\n0.500000 0.500000 0.400216 Pt\n0.500000 0.500000 0.599784 Pt\n0.500000 0.500000 0.799627 Pt\n0.500000 0.000000 0.101438 Pt\n0.500000 0.000000 0.300376 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.000000 0.699624 Pt\n0.500000 0.000000 0.898562 Pt\n0.000000 0.500000 0.101438 Pt\n0.000000 0.500000 0.300376 Pt\n0.000000 0.500000 0.500000 Pt\n0.000000 0.500000 0.699624 Pt\n0.000000 0.500000 0.898562 Pt\n0.000000 0.000000 0.000000 Pt\n",
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"volume": 325.5486146463412,
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"formula_full": "Hf4 Pt16",
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