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{
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"results": [
{
"id": "mp-28592",
"created_at": "2022-09-04T14:39:15.316515Z",
"structure_string": "Li7 Br3 O2\n1.0\n-1.991380 1.991380 10.874915\n1.991380 -1.991380 10.874915\n1.991380 1.991380 -10.874915\nLi Br O\n7 3 2\ndirect\n0.093277 0.593277 0.500000 Li\n0.593277 0.093277 0.500000 Li\n0.906723 0.406723 0.500000 Li\n0.406723 0.906723 0.500000 Li\n0.181017 0.181017 0.000000 Li\n0.818983 0.818983 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Br\n0.689235 0.689235 0.000000 Br\n0.310765 0.310765 0.000000 Br\n0.907793 0.907793 0.000000 O\n0.092207 0.092207 0.000000 O\n",
"nsites": 12,
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"formula_full": "Li7 Br3 O2",
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"spacegroup": 139
},
{
"id": "mp-769294",
"created_at": "2022-09-04T14:40:36.319831Z",
"structure_string": "Rb16 Sn2 O12\n1.0\n3.774697 -6.537966 0.000000\n3.774697 6.537966 0.000000\n0.000000 0.000000 15.729666\nRb Sn O\n16 2 12\ndirect\n0.000000 0.717409 0.772380 Rb\n0.000000 0.604479 0.120415 Rb\n0.000000 0.395521 0.620415 Rb\n0.000000 0.282591 0.272380 Rb\n0.333333 0.666667 0.416777 Rb\n0.333333 0.666667 0.916777 Rb\n0.282591 0.282591 0.772380 Rb\n0.395521 0.395521 0.120415 Rb\n0.604479 0.604479 0.620415 Rb\n0.282591 0.000000 0.272380 Rb\n0.717409 0.717409 0.272380 Rb\n0.395521 0.000000 0.620415 Rb\n0.666667 0.333333 0.916777 Rb\n0.666667 0.333333 0.416777 Rb\n0.604479 0.000000 0.120415 Rb\n0.717409 0.000000 0.772380 Rb\n0.000000 0.000000 0.993468 Sn\n0.000000 0.000000 0.493468 Sn\n0.000000 0.747178 0.952806 O\n0.000000 0.252822 0.452806 O\n0.333333 0.666667 0.229183 O\n0.000000 0.000000 0.123406 O\n0.000000 0.000000 0.623406 O\n0.333333 0.666667 0.729183 O\n0.252822 0.252822 0.952806 O\n0.252822 0.000000 0.452806 O\n0.747178 0.747178 0.452806 O\n0.666667 0.333333 0.729183 O\n0.666667 0.333333 0.229183 O\n0.747178 0.000000 0.952806 O\n",
"nsites": 30,
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"elements": [
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"O"
],
"chemical_system": "O-Rb-Sn",
"density": 3.8432459279338933,
"density_atomic": 0.03864087963829378,
"volume": 776.3798412671092,
"volume_molar": 15.584895624456628,
"formula_full": "Rb16 Sn2 O12",
"formula_reduced": "Rb8SnO6",
"formula_anonymous": "AB6C8",
"energy": -128.11865569,
"energy_per_atom": -4.270621856333333,
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"band_gap": 1.071,
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"updated_at": "2021-11-28T01:35:06.475000Z",
"spacegroup": 185
},
{
"id": "mp-1228433",
"created_at": "2022-09-04T14:46:20.783982Z",
"structure_string": "Ba2 Na1 Sn6 As6\n1.0\n6.331293 3.660300 0.000000\n-6.331293 3.660300 0.000000\n0.000000 2.452742 9.507377\nBa Na Sn As\n2 1 6 6\ndirect\n0.666582 0.333418 0.000000 Ba\n0.333418 0.666582 0.000000 Ba\n0.000000 0.000000 0.000000 Na\n0.540491 0.875158 0.374285 Sn\n0.209947 0.209947 0.373665 Sn\n0.875158 0.540491 0.374285 Sn\n0.459509 0.124842 0.625715 Sn\n0.124842 0.459509 0.625715 Sn\n0.790053 0.790053 0.626335 Sn\n0.405384 0.405384 0.769404 As\n0.076690 0.748378 0.769801 As\n0.748378 0.076690 0.769801 As\n0.594616 0.594616 0.230596 As\n0.251622 0.923310 0.230199 As\n0.923310 0.251622 0.230199 As\n",
"nsites": 15,
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"elements": [
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"Sn",
"As"
],
"chemical_system": "As-Ba-Na-Sn",
"density": 5.499631162341678,
"density_atomic": 0.03404014910473988,
"volume": 440.6561191564035,
"volume_molar": 17.691287842101296,
"formula_full": "Ba2 Na1 Sn6 As6",
"formula_reduced": "Ba2Na(SnAs)6",
"formula_anonymous": "AB2C6D6",
"energy": -64.05917393,
"energy_per_atom": -4.2706115953333335,
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"updated_at": "2021-11-28T01:37:25.200000Z",
"spacegroup": 12
},
{
"id": "mp-1110796",
"created_at": "2022-09-04T14:46:39.387697Z",
"structure_string": "Rb2 Ag1 Mo1 Cl6\n1.0\n0.000000 5.206424 5.206424\n5.206424 0.000000 5.206424\n5.206424 5.206424 0.000000\nRb Ag Mo Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Mo\n0.762784 0.237216 0.237216 Cl\n0.237216 0.237216 0.762784 Cl\n0.237216 0.762784 0.762784 Cl\n0.237216 0.762784 0.237216 Cl\n0.762784 0.237216 0.762784 Cl\n0.762784 0.762784 0.237216 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ag-Cl-Mo-Rb",
"density": 3.45605092959688,
"density_atomic": 0.03542838901006623,
"volume": 282.2595178448196,
"volume_molar": 16.998065473112355,
"formula_full": "Rb2 Ag1 Mo1 Cl6",
"formula_reduced": "Rb2AgMoCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.70611299,
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"updated_at": "2021-11-28T01:37:37.362000Z",
"spacegroup": 225
},
{
"id": "mp-1224530",
"created_at": "2022-09-04T14:40:07.248391Z",
"structure_string": "In3 Cu3 Si1 Se8\n1.0\n5.882290 0.000000 0.000000\n0.000000 5.882290 0.000000\n0.000000 0.000000 11.084952\nIn Cu Si Se\n3 3 1 8\ndirect\n0.500000 0.000000 0.266135 In\n0.000000 0.500000 0.733865 In\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.264077 Cu\n0.500000 0.000000 0.735923 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Si\n0.773285 0.260116 0.398249 Se\n0.250653 0.778099 0.867440 Se\n0.226715 0.739884 0.398249 Se\n0.749347 0.221901 0.867440 Se\n0.221901 0.250653 0.132560 Se\n0.739884 0.773285 0.601751 Se\n0.778099 0.749347 0.132560 Se\n0.260116 0.226715 0.601751 Se\n",
"nsites": 15,
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"elements": [
"In",
"Cu",
"Si",
"Se"
],
"chemical_system": "Cu-In-Se-Si",
"density": 5.172952984407017,
"density_atomic": 0.03910790746309919,
"volume": 383.55414475073763,
"volume_molar": 15.398780325135714,
"formula_full": "In3 Cu3 Si1 Se8",
"formula_reduced": "In3Cu3SiSe8",
"formula_anonymous": "AB3C3D8",
"energy": -64.05877002,
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"updated_at": "2021-11-28T01:34:49.081000Z",
"spacegroup": 81
},
{
"id": "mp-1199809",
"created_at": "2022-09-04T14:45:53.719597Z",
"structure_string": "Tl4 Co4 N24 Cl24\n1.0\n10.935436 0.000000 0.000000\n0.000000 10.935436 0.000000\n0.000000 0.000000 10.935436\nTl Co N Cl\n4 4 24 24\ndirect\n0.500000 0.500000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.431978 0.584504 0.639229 N\n0.568022 0.084504 0.860771 N\n0.068022 0.415496 0.139229 N\n0.931978 0.915496 0.360771 N\n0.639229 0.431978 0.584504 N\n0.860771 0.568022 0.084504 N\n0.139229 0.068022 0.415496 N\n0.360771 0.931978 0.915496 N\n0.584504 0.639229 0.431978 N\n0.084504 0.860771 0.568022 N\n0.415496 0.139229 0.068022 N\n0.915496 0.360771 0.931978 N\n0.568022 0.415496 0.360771 N\n0.431978 0.915496 0.139229 N\n0.931978 0.584504 0.860771 N\n0.068022 0.084504 0.639229 N\n0.360771 0.568022 0.415496 N\n0.139229 0.431978 0.915496 N\n0.860771 0.931978 0.584504 N\n0.639229 0.068022 0.084504 N\n0.415496 0.360771 0.568022 N\n0.915496 0.139229 0.431978 N\n0.584504 0.860771 0.931978 N\n0.084504 0.639229 0.068022 N\n0.577506 0.681766 0.286445 Cl\n0.422494 0.181766 0.213555 Cl\n0.922494 0.318234 0.786445 Cl\n0.077506 0.818234 0.713555 Cl\n0.286445 0.577506 0.681766 Cl\n0.213555 0.422494 0.181766 Cl\n0.786445 0.922494 0.318234 Cl\n0.713555 0.077506 0.818234 Cl\n0.681766 0.286445 0.577506 Cl\n0.181766 0.213555 0.422494 Cl\n0.318234 0.786445 0.922494 Cl\n0.818234 0.713555 0.077506 Cl\n0.422494 0.318234 0.713555 Cl\n0.577506 0.818234 0.786445 Cl\n0.077506 0.681766 0.213555 Cl\n0.922494 0.181766 0.286445 Cl\n0.713555 0.422494 0.318234 Cl\n0.786445 0.577506 0.818234 Cl\n0.213555 0.077506 0.681766 Cl\n0.286445 0.922494 0.181766 Cl\n0.318234 0.713555 0.422494 Cl\n0.818234 0.786445 0.577506 Cl\n0.681766 0.213555 0.077506 Cl\n0.181766 0.286445 0.922494 Cl\n",
"nsites": 56,
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"elements": [
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"Co",
"N",
"Cl"
],
"chemical_system": "Cl-Co-N-Tl",
"density": 2.844767188833285,
"density_atomic": 0.04282325918171574,
"volume": 1307.7005596974818,
"volume_molar": 14.062780075766105,
"formula_full": "Tl4 Co4 N24 Cl24",
"formula_reduced": "TlCo(NCl)6",
"formula_anonymous": "ABC6D6",
"energy": -239.15263295,
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"updated_at": "2021-11-28T01:37:12.177000Z",
"spacegroup": 205
},
{
"id": "mp-1186700",
"created_at": "2022-09-04T14:43:42.970006Z",
"structure_string": "Pr6 Br2\n1.0\n3.608214 -6.249610 0.000000\n3.608214 6.249610 0.000000\n0.000000 0.000000 5.597815\nPr Br\n6 2\ndirect\n0.169485 0.338971 0.250000 Pr\n0.661029 0.830515 0.250000 Pr\n0.169485 0.830515 0.250000 Pr\n0.830515 0.661029 0.750000 Pr\n0.338971 0.169485 0.750000 Pr\n0.830515 0.169485 0.750000 Pr\n0.333333 0.666667 0.750000 Br\n0.666667 0.333333 0.250000 Br\n",
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"density": 6.611973787037942,
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"volume": 252.46067612585207,
"volume_molar": 19.00442159993316,
"formula_full": "Pr6 Br2",
"formula_reduced": "Pr3Br",
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"energy": -34.16404238,
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"spacegroup": 194
},
{
"id": "mp-1185949",
"created_at": "2022-09-04T14:44:53.923944Z",
"structure_string": "Mg1 S3\n1.0\n3.654946 0.000000 0.000000\n0.000000 4.116643 0.000000\n0.000000 0.000000 5.040817\nMg S\n1 3\ndirect\n0.132940 0.000000 0.500000 Mg\n0.569303 0.500000 0.000000 S\n0.328788 0.000000 0.000000 S\n0.635639 0.500000 0.500000 S\n",
"nsites": 4,
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"volume": 75.84467631616785,
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"formula_full": "Mg1 S3",
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"energy": -17.08173094,
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"updated_at": "2021-11-28T01:36:47.531000Z",
"spacegroup": 25
},
{
"id": "mp-866177",
"created_at": "2022-09-04T14:48:11.831862Z",
"structure_string": "Yb1 Ag1 Pd2\n1.0\n0.000000 3.311187 3.311187\n3.311187 0.000000 3.311187\n3.311187 3.311187 0.000000\nYb Ag Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Ag\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
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"elements": [
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"volume": 72.60743932966922,
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"formula_full": "Yb1 Ag1 Pd2",
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"energy": -17.08137274,
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"total_magnetization": 2e-05,
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"updated_at": "2021-11-28T01:38:28.166000Z",
"spacegroup": 225
},
{
"id": "mp-27664",
"created_at": "2022-09-04T14:46:36.494833Z",
"structure_string": "Ti2 P2 Cl18\n1.0\n7.277271 0.000000 0.000000\n-0.859923 9.211021 0.000000\n-1.221035 -2.063845 9.567124\nTi P Cl\n2 2 18\ndirect\n0.388128 0.364004 0.324528 Ti\n0.611872 0.635996 0.675472 Ti\n0.052026 0.195718 0.776892 P\n0.947974 0.804282 0.223108 P\n0.921107 0.711494 0.750085 Cl\n0.837132 0.609553 0.114976 Cl\n0.374764 0.571135 0.223718 Cl\n0.625236 0.428865 0.776282 Cl\n0.419703 0.170870 0.439395 Cl\n0.580297 0.829130 0.560605 Cl\n0.078893 0.288506 0.249915 Cl\n0.482229 0.758555 0.858818 Cl\n0.517771 0.241445 0.141182 Cl\n0.300179 0.516393 0.545176 Cl\n0.143274 0.884718 0.128772 Cl\n0.699821 0.483607 0.454824 Cl\n0.943661 0.210542 0.589870 Cl\n0.056339 0.789458 0.410130 Cl\n0.245362 0.061130 0.764223 Cl\n0.754638 0.938870 0.235777 Cl\n0.856726 0.115282 0.871228 Cl\n0.162868 0.390447 0.885024 Cl\n",
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"elements": [
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{
"id": "mp-18482",
"created_at": "2022-09-04T14:44:57.650770Z",
"structure_string": "Yb4 Al23 Ni6\n1.0\n2.039167 7.991505 0.000000\n-2.039167 7.991505 0.000000\n0.000000 7.033660 16.873172\nYb Al Ni\n4 23 6\ndirect\n0.738404 0.738404 0.215534 Yb\n0.578802 0.578802 0.593245 Yb\n0.421198 0.421198 0.406755 Yb\n0.261596 0.261596 0.784466 Yb\n0.000000 0.000000 0.500000 Al\n0.855435 0.855435 0.857498 Al\n0.919315 0.919315 0.687255 Al\n0.080685 0.080685 0.312745 Al\n0.910052 0.910052 0.049195 Al\n0.089948 0.089948 0.950805 Al\n0.908189 0.908189 0.278190 Al\n0.091811 0.091811 0.721810 Al\n0.797765 0.797765 0.521489 Al\n0.202235 0.202235 0.478511 Al\n0.144565 0.144565 0.142502 Al\n0.608879 0.608879 0.838031 Al\n0.744852 0.744852 0.046370 Al\n0.255148 0.255148 0.953630 Al\n0.391121 0.391121 0.161969 Al\n0.467483 0.467483 0.781161 Al\n0.728244 0.728244 0.676532 Al\n0.271756 0.271756 0.323468 Al\n0.621537 0.621537 0.404309 Al\n0.378463 0.378463 0.595691 Al\n0.568485 0.568485 0.060847 Al\n0.431515 0.431515 0.939153 Al\n0.532517 0.532517 0.218839 Al\n0.993253 0.993253 0.134174 Ni\n0.006747 0.006747 0.865826 Ni\n0.772805 0.772805 0.397500 Ni\n0.689372 0.689372 0.932902 Ni\n0.227195 0.227195 0.602500 Ni\n0.310628 0.310628 0.067098 Ni\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Yb",
"Al",
"Ni"
],
"chemical_system": "Al-Ni-Yb",
"density": 5.0272218728235405,
"density_atomic": 0.06000754241873172,
"volume": 549.930869851768,
"volume_molar": 10.035639716716931,
"formula_full": "Yb4 Al23 Ni6",
"formula_reduced": "Yb4Al23Ni6",
"formula_anonymous": "A4B6C23",
"energy": -140.91621169,
"energy_per_atom": -4.270188233030304,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.91621169,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0068093,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.149000Z",
"spacegroup": 12
},
{
"id": "mp-1185765",
"created_at": "2022-09-04T14:46:42.799524Z",
"structure_string": "Mg2 Ir1 Au1\n1.0\n0.000000 3.199472 3.199472\n3.199472 0.000000 3.199472\n3.199472 3.199472 0.000000\nMg Ir Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Ir",
"Au"
],
"chemical_system": "Au-Ir-Mg",
"density": 11.098225326692093,
"density_atomic": 0.061065378625178975,
"volume": 65.50356503235841,
"volume_molar": 9.861792222666907,
"formula_full": "Mg2 Ir1 Au1",
"formula_reduced": "Mg2IrAu",
"formula_anonymous": "ABC2",
"energy": -17.08047409,
"energy_per_atom": -4.2701185225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.08047409,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.812000Z",
"spacegroup": 225
}
]
}