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{
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"results": [
{
"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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"formula_full": "Sm2 Al14 Au6",
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"spacegroup": 167
},
{
"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,
"nelements": 3,
"elements": [
"La",
"Ni",
"Br"
],
"chemical_system": "Br-La-Ni",
"density": 5.469885839927629,
"density_atomic": 0.03224387148308477,
"volume": 868.3820742397168,
"volume_molar": 18.676853873329804,
"formula_full": "La12 Ni4 Br12",
"formula_reduced": "La3NiBr3",
"formula_anonymous": "AB3C3",
"energy": -145.04262776,
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"energy_uncorrected": -138.63462776,
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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": [
"Rb",
"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": [
"K",
"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,
"energy_per_atom": -4.33287015,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:25.720000Z",
"spacegroup": 123
},
{
"id": "mp-1103471",
"created_at": "2022-09-04T14:39:29.689592Z",
"structure_string": "La4 As4 S4\n1.0\n3.980286 0.000000 0.000000\n0.000000 4.048213 0.000000\n0.000000 0.000000 17.760787\nLa As S\n4 4 4\ndirect\n0.250000 0.780619 0.146627 La\n0.250000 0.719381 0.646627 La\n0.750000 0.219381 0.853373 La\n0.750000 0.280619 0.353373 La\n0.750000 0.799266 0.497504 As\n0.750000 0.700734 0.997504 As\n0.250000 0.200734 0.502496 As\n0.250000 0.299266 0.002496 As\n0.250000 0.780612 0.314438 S\n0.250000 0.719388 0.814438 S\n0.750000 0.219388 0.685562 S\n0.750000 0.280612 0.185562 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"La",
"As",
"S"
],
"chemical_system": "As-La-S",
"density": 5.707077519388607,
"density_atomic": 0.041931597259562234,
"volume": 286.1803695604149,
"volume_molar": 14.361820568680315,
"formula_full": "La4 As4 S4",
"formula_reduced": "LaAsS",
"formula_anonymous": "ABC",
"energy": -76.83541612,
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"updated_at": "2021-11-28T01:34:26.202000Z",
"spacegroup": 62
},
{
"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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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.7148210991185415,
"density_atomic": 0.08649114982219613,
"volume": 300.6087912283442,
"volume_molar": 6.9627248248867,
"formula_full": "Ca2 Mn10 O14",
"formula_reduced": "CaMn5O7",
"formula_anonymous": "AB5C7",
"energy": -221.80926435,
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{
"id": "mp-1228280",
"created_at": "2022-09-04T14:39:29.737438Z",
"structure_string": "Ca2 Al4 Si8 O33\n1.0\n7.582001 0.000000 0.000000\n2.526312 9.678842 0.000000\n2.644610 0.588347 9.736929\nCa Al Si O\n2 4 8 33\ndirect\n0.727000 0.259508 0.262331 Ca\n0.276838 0.745715 0.741058 Ca\n0.731013 0.177919 0.567375 Al\n0.734008 0.566891 0.176754 Al\n0.268382 0.821836 0.434767 Al\n0.266219 0.434472 0.823322 Al\n0.145929 0.146762 0.381067 Si\n0.147211 0.380234 0.145484 Si\n0.854672 0.852438 0.619523 Si\n0.854474 0.619825 0.854353 Si\n0.316501 0.303859 0.539179 Si\n0.318258 0.538525 0.302067 Si\n0.683412 0.696057 0.461641 Si\n0.681464 0.461849 0.698788 Si\n0.264230 0.450131 0.448909 O\n0.735835 0.549242 0.551082 O\n0.725479 0.299318 0.677403 O\n0.728809 0.674207 0.300495 O\n0.273993 0.700964 0.323913 O\n0.269875 0.327203 0.699883 O\n0.249928 0.987310 0.356559 O\n0.250633 0.354650 0.987102 O\n0.750233 0.011851 0.643499 O\n0.749058 0.646244 0.012734 O\n0.215665 0.240140 0.240136 O\n0.783025 0.759611 0.760394 O\n0.915269 0.172952 0.411914 O\n0.916693 0.410182 0.170691 O\n0.084891 0.826999 0.590214 O\n0.084038 0.591644 0.830180 O\n0.197412 0.198516 0.511197 O\n0.198945 0.511492 0.197749 O\n0.804396 0.800461 0.488889 O\n0.801581 0.488890 0.802708 O\n0.011556 0.026670 0.140322 O\n0.984028 0.972194 0.862053 O\n0.543680 0.234720 0.479972 O\n0.545167 0.478231 0.233308 O\n0.456756 0.765501 0.520946 O\n0.455152 0.523027 0.767562 O\n0.387946 0.927786 0.824816 O\n0.410700 0.868137 0.945711 O\n0.601146 0.072293 0.160880 O\n0.624929 0.161816 0.065891 O\n0.474805 0.930427 0.016369 O\n0.991440 0.094309 0.832478 O\n0.007330 0.903989 0.169335 O\n",
"nsites": 47,
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"elements": [
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"O"
],
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"density": 2.186212637879798,
"density_atomic": 0.06577617531442258,
"volume": 714.5444345970421,
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"formula_full": "Ca2 Al4 Si8 O33",
"formula_reduced": "Ca2Al4Si8O33",
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"energy": -334.21785018,
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"updated_at": "2021-11-28T01:34:30.688000Z",
"spacegroup": 1
},
{
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