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{
"id": "mp-1103508",
"created_at": "2022-09-04T14:40:19.435389Z",
"structure_string": "Sr3 Mg1 Ta2 O9\n1.0\n2.860130 -4.953890 0.000000\n2.860130 4.953890 0.000000\n0.000000 0.000000 7.032658\nSr Mg Ta O\n3 1 2 9\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.326284 Sr\n0.333333 0.666667 0.673716 Sr\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.818938 Ta\n0.333333 0.666667 0.181062 Ta\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.831496 0.662991 0.672946 O\n0.831496 0.168504 0.672946 O\n0.337009 0.168504 0.672946 O\n0.168504 0.337009 0.327054 O\n0.168504 0.831496 0.327054 O\n0.662991 0.831496 0.327054 O\n",
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"spacegroup": 164
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{
"id": "mp-1103510",
"created_at": "2022-09-04T14:47:34.125400Z",
"structure_string": "Al4 Hg2 Se8\n1.0\n0.000000 5.502402 5.502402\n5.502402 0.000000 5.502402\n5.502402 5.502402 0.000000\nAl Hg Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Hg\n0.830770 0.389743 0.389743 Se\n0.389743 0.830770 0.389743 Se\n0.389743 0.389743 0.830770 Se\n0.389743 0.389743 0.389743 Se\n0.419230 0.860257 0.860257 Se\n0.860257 0.419230 0.860257 Se\n0.860257 0.860257 0.419230 Se\n0.860257 0.860257 0.860257 Se\n",
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"elements": [
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"volume": 333.1861534246492,
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"formula_full": "Al4 Hg2 Se8",
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"updated_at": "2021-11-28T01:38:12.722000Z",
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},
{
"id": "mp-1103511",
"created_at": "2022-09-04T14:39:44.005288Z",
"structure_string": "Lu1 Al8 Cu4\n1.0\n-4.415216 4.415216 2.552686\n4.415216 -4.415216 2.552686\n4.415216 4.415216 -2.552686\nLu Al Cu\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.346898 0.346898 Al\n0.000000 0.653102 0.653102 Al\n0.653102 0.000000 0.653102 Al\n0.346898 0.000000 0.346898 Al\n0.500000 0.282897 0.782897 Al\n0.500000 0.717103 0.217103 Al\n0.717103 0.500000 0.217103 Al\n0.282897 0.500000 0.782897 Al\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n",
"nsites": 13,
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"elements": [
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"chemical_system": "Al-Cu-Lu",
"density": 5.38083583651013,
"density_atomic": 0.06531035654843588,
"volume": 199.0495946896088,
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"formula_full": "Lu1 Al8 Cu4",
"formula_reduced": "Lu(Al2Cu)4",
"formula_anonymous": "AB4C8",
"energy": -54.63359937999999,
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"updated_at": "2021-11-28T01:34:31.148000Z",
"spacegroup": 139
},
{
"id": "mp-1103512",
"created_at": "2022-09-04T14:42:13.348082Z",
"structure_string": "Te10 Ir5\n1.0\n4.030139 0.000000 0.000000\n-1.977559 6.558747 0.000000\n-0.441858 -2.582082 14.221649\nTe Ir\n10 5\ndirect\n0.782076 0.690078 0.090919 Te\n0.472179 0.835342 0.889644 Te\n0.052597 0.051492 0.687505 Te\n0.627951 0.263316 0.486615 Te\n0.200602 0.470197 0.282227 Te\n0.527821 0.164658 0.110356 Te\n0.217924 0.309922 0.909081 Te\n0.799398 0.529803 0.717773 Te\n0.372049 0.736684 0.513385 Te\n0.947403 0.948508 0.312495 Te\n0.852921 0.573977 0.908389 Ir\n0.426210 0.792402 0.703030 Ir\n0.000000 0.000000 0.500000 Ir\n0.147079 0.426023 0.091611 Ir\n0.573790 0.207598 0.296970 Ir\n",
"nsites": 15,
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"elements": [
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"density": 9.881906119996898,
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"volume": 375.9160421781083,
"volume_molar": 15.0921287995911,
"formula_full": "Te10 Ir5",
"formula_reduced": "Te2Ir",
"formula_anonymous": "AB2",
"energy": -83.87759523,
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"spacegroup": 2
},
{
"id": "mp-1103513",
"created_at": "2022-09-04T14:45:29.391774Z",
"structure_string": "Li3 Mg8 Si4\n1.0\n6.575961 0.000000 0.000000\n0.000000 6.575961 0.000000\n0.000000 0.000000 6.575961\nLi Mg Si\n3 8 4\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.254064 0.254064 0.254064 Mg\n0.745936 0.745936 0.254064 Mg\n0.745936 0.254064 0.745936 Mg\n0.254064 0.745936 0.745936 Mg\n0.254064 0.254064 0.745936 Mg\n0.745936 0.745936 0.745936 Mg\n0.745936 0.254064 0.254064 Mg\n0.254064 0.745936 0.254064 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n",
"nsites": 15,
"nelements": 3,
"elements": [
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],
"chemical_system": "Li-Mg-Si",
"density": 1.9130306680258498,
"density_atomic": 0.052748920033407996,
"volume": 284.3660114842143,
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"formula_full": "Li3 Mg8 Si4",
"formula_reduced": "Li3(Mg2Si)4",
"formula_anonymous": "A3B4C8",
"energy": -40.89698897,
"energy_per_atom": -2.7264659313333337,
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"updated_at": "2021-11-28T01:36:55.500000Z",
"spacegroup": 221
},
{
"id": "mp-1103514",
"created_at": "2022-09-04T14:39:49.177929Z",
"structure_string": "Eu2 Cu6 P5\n1.0\n-2.027290 2.027290 12.379194\n2.027290 -2.027290 12.379194\n2.027290 2.027290 -12.379194\nEu Cu P\n2 6 5\ndirect\n0.648876 0.648876 0.000000 Eu\n0.351124 0.351124 0.000000 Eu\n0.447498 0.947498 0.500000 Cu\n0.947498 0.447498 0.500000 Cu\n0.552502 0.052502 0.500000 Cu\n0.052502 0.552502 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 P\n0.894878 0.894878 0.000000 P\n0.105122 0.105122 0.000000 P\n0.802259 0.802259 0.000000 P\n0.197741 0.197741 0.000000 P\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Cu-Eu-P",
"density": 6.854596727657965,
"density_atomic": 0.06387916574711422,
"volume": 203.509232594937,
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"formula_full": "Eu2 Cu6 P5",
"formula_reduced": "Eu2Cu6P5",
"formula_anonymous": "A2B5C6",
"energy": -78.79483244,
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"updated_at": "2021-11-28T01:34:30.093000Z",
"spacegroup": 139
},
{
"id": "mp-1103515",
"created_at": "2022-09-04T14:44:04.421298Z",
"structure_string": "Na2 U1 Te2 O10\n1.0\n0.000000 -3.934859 0.000000\n-6.467640 1.967430 0.309005\n-0.167938 0.000000 -8.606547\nNa U Te O\n2 1 2 10\ndirect\n0.092604 0.185207 0.931080 Na\n0.527423 0.054847 0.499423 Na\n0.809930 0.619861 0.718109 U\n0.239591 0.479182 0.363856 Te\n0.377889 0.755779 0.071833 Te\n0.950421 0.900842 0.689661 O\n0.227652 0.455303 0.135497 O\n0.859573 0.719146 0.024357 O\n0.669301 0.338603 0.749177 O\n0.101337 0.202675 0.402095 O\n0.300016 0.600032 0.574759 O\n0.389536 0.779071 0.300316 O\n0.516417 0.032835 0.035375 O\n0.318614 0.637228 0.860525 O\n0.756415 0.512829 0.410518 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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],
"chemical_system": "Na-O-Te-U",
"density": 5.295944083113707,
"density_atomic": 0.06841992788134078,
"volume": 219.23437314950374,
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"formula_full": "Na2 U1 Te2 O10",
"formula_reduced": "Na2U(TeO5)2",
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"energy": -102.56839236,
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"updated_at": "2021-11-28T01:36:26.914000Z",
"spacegroup": 12
},
{
"id": "mp-1103516",
"created_at": "2022-09-04T14:40:30.985408Z",
"structure_string": "Tm1 Mn4 Al8\n1.0\n0.000000 0.000000 -5.144012\n-4.372169 -4.372169 -2.572006\n-4.372169 4.372169 -2.572006\nTm Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.664340 0.335660 Al\n0.000000 0.335660 0.664340 Al\n0.664340 0.335660 0.335660 Al\n0.335660 0.664340 0.664340 Al\n0.500000 0.223479 0.776521 Al\n0.500000 0.776521 0.223479 Al\n0.723479 0.776521 0.776521 Al\n0.276521 0.223479 0.223479 Al\n",
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],
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"volume": 196.66444461448594,
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"formula_full": "Tm1 Mn4 Al8",
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"spacegroup": 139
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{
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"created_at": "2022-09-04T14:41:46.877019Z",
"structure_string": "Dy1 Mo6 S8\n1.0\n4.623941 -4.576358 0.000000\n4.623941 4.576358 0.000000\n0.094676 0.000000 6.504992\nDy Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Dy\n0.776430 0.579947 0.439607 Mo\n0.439607 0.776430 0.579947 Mo\n0.579947 0.439607 0.776430 Mo\n0.223570 0.420053 0.560393 Mo\n0.560393 0.223570 0.420053 Mo\n0.420053 0.560393 0.223570 Mo\n0.761560 0.761560 0.761560 S\n0.238440 0.238440 0.238440 S\n0.248552 0.631696 0.871897 S\n0.871897 0.248552 0.631696 S\n0.631696 0.871897 0.248552 S\n0.751448 0.368304 0.128103 S\n0.128103 0.751448 0.368304 S\n0.368304 0.128103 0.751448 S\n",
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"density": 5.999495240053263,
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"volume": 275.30179155033255,
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"formula_full": "Dy1 Mo6 S8",
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"updated_at": "2021-11-28T01:35:26.301000Z",
"spacegroup": 148
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{
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"created_at": "2022-09-04T14:43:05.806986Z",
"structure_string": "K4 Cu4 O4\n1.0\n-4.693324 4.693324 2.778923\n4.693324 -4.693324 2.778923\n4.693324 4.693324 -2.778923\nK Cu O\n4 4 4\ndirect\n0.748353 0.937057 0.188704 K\n0.748353 0.559649 0.811296 K\n0.062943 0.251647 0.811296 K\n0.440351 0.251647 0.188704 K\n0.389088 0.610912 0.500000 Cu\n0.110912 0.889088 0.500000 Cu\n0.389088 0.889088 0.778177 Cu\n0.110912 0.610912 0.221823 Cu\n0.238867 0.015498 0.776631 O\n0.238867 0.462236 0.223369 O\n0.984502 0.761133 0.223369 O\n0.537764 0.761133 0.776631 O\n",
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"volume": 244.84857311296514,
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"formula_full": "K4 Cu4 O4",
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"formula_anonymous": "ABC",
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"spacegroup": 119
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{
"id": "mp-1103520",
"created_at": "2022-09-04T14:47:22.525123Z",
"structure_string": "Cs4 Si2 S6\n1.0\n3.643391 7.014410 0.000000\n-3.643391 7.014410 0.000000\n0.000000 5.984534 8.215615\nCs Si S\n4 2 6\ndirect\n0.919951 0.919951 0.860051 Cs\n0.080049 0.080049 0.139949 Cs\n0.697879 0.697879 0.686400 Cs\n0.302121 0.302121 0.313600 Cs\n0.611486 0.611486 0.327655 Si\n0.388514 0.388514 0.672345 Si\n0.722921 0.277079 0.500000 S\n0.277079 0.722921 0.500000 S\n0.608961 0.608961 0.124291 S\n0.391039 0.391039 0.875709 S\n0.778538 0.778538 0.280782 S\n0.221462 0.221462 0.719218 S\n",
"nsites": 12,
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"volume": 419.9204288556783,
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"spacegroup": 12
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{
"id": "mp-1103521",
"created_at": "2022-09-04T14:41:08.703732Z",
"structure_string": "Sr8 Rh5\n1.0\n7.315578 0.000000 0.000000\n0.000000 7.315578 0.000000\n0.000000 0.000000 7.315578\nSr Rh\n8 5\ndirect\n0.251100 0.251100 0.748900 Sr\n0.251100 0.748900 0.251100 Sr\n0.748900 0.251100 0.251100 Sr\n0.748900 0.748900 0.748900 Sr\n0.748900 0.748900 0.251100 Sr\n0.748900 0.251100 0.748900 Sr\n0.251100 0.748900 0.748900 Sr\n0.251100 0.251100 0.251100 Sr\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n",
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"chemical_system": "Rh-Sr",
"density": 5.155296625963179,
"density_atomic": 0.033204536070820787,
"volume": 391.51277320281656,
"volume_molar": 18.13650022742552,
"formula_full": "Sr8 Rh5",
"formula_reduced": "Sr8Rh5",
"formula_anonymous": "A5B8",
"energy": -51.91975062,
"energy_per_atom": -3.993826970769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.91975062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0520998,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.942000Z",
"spacegroup": 221
}
]
}