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{
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{
"id": "mp-11703",
"created_at": "2022-09-04T14:43:33.863171Z",
"structure_string": "K2 Sb2 S4\n1.0\n4.733473 4.434291 0.000000\n-4.733473 4.434291 0.000000\n0.000000 3.660595 5.939518\nK Sb S\n2 2 4\ndirect\n0.857827 0.142173 0.750000 K\n0.142173 0.857827 0.250000 K\n0.585092 0.414908 0.250000 Sb\n0.414908 0.585092 0.750000 Sb\n0.626653 0.780456 0.279881 S\n0.219544 0.373347 0.220119 S\n0.780456 0.626653 0.779881 S\n0.373347 0.219544 0.720119 S\n",
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{
"id": "mp-1094569",
"created_at": "2022-09-04T14:43:33.867239Z",
"structure_string": "Li4 Mg2\n1.0\n1.582137 -2.740342 0.000000\n1.582137 2.740342 0.000000\n0.000000 0.000000 14.709771\nLi Mg\n4 2\ndirect\n0.333333 0.666667 0.916413 Li\n0.666667 0.333333 0.753830 Li\n0.333333 0.666667 0.246170 Li\n0.666667 0.333333 0.083587 Li\n0.333333 0.666667 0.587469 Mg\n0.666667 0.333333 0.412531 Mg\n",
"nsites": 6,
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"elements": [
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"density": 0.9942826767629374,
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"volume": 127.55126246934103,
"volume_molar": 12.802194278434616,
"formula_full": "Li4 Mg2",
"formula_reduced": "Li2Mg",
"formula_anonymous": "AB2",
"energy": -10.84332721,
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"updated_at": "2021-11-28T01:36:27.214000Z",
"spacegroup": 164
},
{
"id": "mp-1206187",
"created_at": "2022-09-04T14:43:33.967746Z",
"structure_string": "Rb2 Li1 Rh1 Cl6\n1.0\n3.562545 -6.170509 0.000000\n3.562545 6.170509 0.000000\n0.000000 0.000000 6.075098\nRb Li Rh Cl\n2 1 1 6\ndirect\n0.333333 0.666667 0.254900 Rb\n0.666667 0.333333 0.745100 Rb\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Rh\n0.843931 0.156069 0.273027 Cl\n0.156069 0.843931 0.726973 Cl\n0.843931 0.687862 0.273027 Cl\n0.156069 0.312138 0.726973 Cl\n0.312138 0.156069 0.273027 Cl\n0.687862 0.843931 0.726973 Cl\n",
"nsites": 10,
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"elements": [
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"Rh",
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],
"chemical_system": "Cl-Li-Rb-Rh",
"density": 3.068115535907391,
"density_atomic": 0.037439959245321876,
"volume": 267.09430783500386,
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"formula_full": "Rb2 Li1 Rh1 Cl6",
"formula_reduced": "Rb2LiRhCl6",
"formula_anonymous": "ABC2D6",
"energy": -40.33595867,
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"updated_at": "2021-11-28T01:36:23.979000Z",
"spacegroup": 164
},
{
"id": "mp-1246212",
"created_at": "2022-09-04T14:43:34.038801Z",
"structure_string": "Ca8 Fe3 N8\n1.0\n9.280509 -0.023700 -0.015885\n1.361282 4.815129 0.000000\n1.909527 -0.539842 6.841697\nCa Fe N\n8 3 8\ndirect\n0.058989 0.970506 0.742265 Ca\n0.941011 0.029494 0.257735 Ca\n0.667883 0.666059 0.469427 Ca\n0.332117 0.333941 0.530573 Ca\n0.814466 0.592768 0.964810 Ca\n0.185534 0.407232 0.035190 Ca\n0.601233 0.199384 0.808115 Ca\n0.398767 0.800616 0.191885 Ca\n0.000000 0.500000 0.500000 Fe\n0.375564 0.812217 0.793466 Fe\n0.624436 0.187783 0.206534 Fe\n0.208734 0.895633 0.996023 N\n0.791266 0.104367 0.003977 N\n0.354746 0.822627 0.557533 N\n0.645254 0.177373 0.442467 N\n0.560621 0.719690 0.831538 N\n0.439379 0.280310 0.168462 N\n0.059267 0.470367 0.728443 N\n0.940733 0.529633 0.271557 N\n",
"nsites": 19,
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"elements": [
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"Fe",
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],
"chemical_system": "Ca-Fe-N",
"density": 3.2559173916457236,
"density_atomic": 0.06206871765134099,
"volume": 306.1123335385922,
"volume_molar": 9.70237663653406,
"formula_full": "Ca8 Fe3 N8",
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"formula_anonymous": "A3B8C8",
"energy": -125.35939151,
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"updated_at": "2021-11-28T01:36:29.829000Z",
"spacegroup": 12
},
{
"id": "mp-1212695",
"created_at": "2022-09-04T14:43:34.120308Z",
"structure_string": "Ga2 Hg5 Se8\n1.0\n-4.295960 4.295960 5.901262\n4.295960 -4.295960 5.901262\n4.295960 4.295960 -5.901262\nGa Hg Se\n2 5 8\ndirect\n0.237500 0.237500 0.000000 Ga\n0.762500 0.762500 0.000000 Ga\n0.250000 0.750000 0.500000 Hg\n0.765020 0.234980 0.000000 Hg\n0.234980 0.765020 0.000000 Hg\n0.765020 0.765020 0.530039 Hg\n0.234980 0.234980 0.469961 Hg\n0.891995 0.147053 0.744943 Se\n0.402110 0.147053 0.255057 Se\n0.852947 0.597890 0.744943 Se\n0.852947 0.108005 0.255057 Se\n0.400969 0.631389 0.769579 Se\n0.861810 0.631389 0.230421 Se\n0.368610 0.138190 0.769579 Se\n0.368610 0.599031 0.230421 Se\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ga",
"Hg",
"Se"
],
"chemical_system": "Ga-Hg-Se",
"density": 6.762323957971038,
"density_atomic": 0.03443229046024112,
"volume": 435.6375890044394,
"volume_molar": 17.48980587554508,
"formula_full": "Ga2 Hg5 Se8",
"formula_reduced": "Ga2Hg5Se8",
"formula_anonymous": "A2B5C8",
"energy": -44.22690699,
"energy_per_atom": -2.9484604660000002,
"energy_above_hull": null,
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"energy_uncorrected": -40.45090699,
"band_gap": 0.1601000000000001,
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"updated_at": "2021-11-28T01:36:13.587000Z",
"spacegroup": 119
},
{
"id": "mp-1097411",
"created_at": "2022-09-04T14:43:34.127954Z",
"structure_string": "Ga1 Sn1 Ru2\n1.0\n-4.986511 5.526028 7.832858\n4.986511 -5.526028 7.832858\n4.986511 5.526028 -7.832858\nGa Sn Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Sn\n0.000000 0.246131 0.246131 Ru\n0.000000 0.753869 0.753869 Ru\n",
"nsites": 4,
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"elements": [
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"Sn",
"Ru"
],
"chemical_system": "Ga-Ru-Sn",
"density": 0.7512097357034585,
"density_atomic": 0.0046330809044680355,
"volume": 863.3563890806424,
"volume_molar": 129.98134252722392,
"formula_full": "Ga1 Sn1 Ru2",
"formula_reduced": "GaSnRu2",
"formula_anonymous": "ABC2",
"energy": -15.18011943,
"energy_per_atom": -3.7950298575,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:14.765000Z",
"spacegroup": 71
},
{
"id": "mp-555087",
"created_at": "2022-09-04T14:43:34.310227Z",
"structure_string": "Ba10 Si2 Cl12 O8\n1.0\n7.507268 4.833311 0.000000\n-7.507268 4.833311 0.000000\n0.000000 2.927369 11.486737\nBa Si Cl O\n10 2 12 8\ndirect\n0.683971 0.429035 0.520279 Ba\n0.798363 0.201637 0.250000 Ba\n0.766341 0.922578 0.633850 Ba\n0.077422 0.233659 0.866150 Ba\n0.316029 0.570965 0.479721 Ba\n0.201637 0.798363 0.750000 Ba\n0.922578 0.766341 0.133850 Ba\n0.233659 0.077422 0.366150 Ba\n0.429035 0.683971 0.020279 Ba\n0.570965 0.316029 0.979721 Ba\n0.422565 0.577435 0.750000 Si\n0.577435 0.422565 0.250000 Si\n0.201821 0.143473 0.633834 Cl\n0.019234 0.720018 0.548705 Cl\n0.720018 0.019234 0.048705 Cl\n0.798179 0.856527 0.366166 Cl\n0.856527 0.798179 0.866166 Cl\n0.758222 0.241778 0.750000 Cl\n0.980766 0.279982 0.451295 Cl\n0.143473 0.201821 0.133834 Cl\n0.241778 0.758222 0.250000 Cl\n0.000000 0.500000 0.000000 Cl\n0.279982 0.980766 0.951295 Cl\n0.500000 0.000000 0.500000 Cl\n0.402115 0.442838 0.867551 O\n0.236254 0.523253 0.713977 O\n0.557162 0.597885 0.632449 O\n0.523253 0.236254 0.213977 O\n0.476747 0.763746 0.786023 O\n0.442838 0.402115 0.367551 O\n0.763746 0.476747 0.286023 O\n0.597885 0.557162 0.132449 O\n",
"nsites": 32,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Ba-Cl-O-Si",
"density": 3.9499398982537635,
"density_atomic": 0.0383881023804472,
"volume": 833.5916082244026,
"volume_molar": 15.687518753381646,
"formula_full": "Ba10 Si2 Cl12 O8",
"formula_reduced": "Ba5Si(Cl3O2)2",
"formula_anonymous": "AB4C5D6",
"energy": -192.51137027,
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"updated_at": "2021-11-28T01:36:14.620000Z",
"spacegroup": 15
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{
"id": "mp-1012678",
"created_at": "2022-09-04T14:43:33.853012Z",
"structure_string": "Na2 Mo6 P6 O26\n1.0\n6.681944 0.000000 0.000000\n0.000000 7.630287 0.000000\n0.000000 1.710108 10.772812\nNa Mo P O\n2 6 6 26\ndirect\n0.750000 0.345522 0.190160 Na\n0.250000 0.654478 0.809840 Na\n0.250000 0.646097 0.206029 Mo\n0.750000 0.353903 0.793971 Mo\n0.250000 0.233510 0.448167 Mo\n0.500000 0.000000 0.000000 Mo\n0.750000 0.766490 0.551833 Mo\n0.000000 0.000000 0.000000 Mo\n0.250000 0.783803 0.487458 P\n0.750000 0.216197 0.512542 P\n0.250000 0.252219 0.768870 P\n0.750000 0.747781 0.231130 P\n0.750000 0.684859 0.880634 P\n0.250000 0.315141 0.119366 P\n0.750000 0.644178 0.742902 O\n0.565433 0.255813 0.428273 O\n0.250000 0.184737 0.644968 O\n0.556677 0.783547 0.902802 O\n0.750000 0.350201 0.609263 O\n0.750000 0.128945 0.901269 O\n0.250000 0.649799 0.390737 O\n0.056677 0.216453 0.097198 O\n0.250000 0.972852 0.411728 O\n0.750000 0.027148 0.588272 O\n0.066420 0.365712 0.790801 O\n0.250000 0.871055 0.098731 O\n0.566420 0.634288 0.209199 O\n0.750000 0.489808 0.949238 O\n0.750000 0.815263 0.355032 O\n0.443323 0.216453 0.097198 O\n0.934567 0.255813 0.428273 O\n0.434567 0.744187 0.571727 O\n0.433580 0.365712 0.790801 O\n0.250000 0.355822 0.257098 O\n0.750000 0.918046 0.124862 O\n0.250000 0.081954 0.875138 O\n0.933580 0.634288 0.209199 O\n0.943323 0.783547 0.902802 O\n0.065433 0.744187 0.571727 O\n0.250000 0.510192 0.050762 O\n",
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],
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"density": 3.698803825390096,
"density_atomic": 0.07282612552510409,
"volume": 549.253440459516,
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"formula_full": "Na2 Mo6 P6 O26",
"formula_reduced": "NaMo3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -325.59420615,
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"spacegroup": 11
},
{
"id": "mp-504966",
"created_at": "2022-09-04T14:43:33.853764Z",
"structure_string": "Ba8 Y8 Cu4 Pt4 O32\n1.0\n5.749990 0.000000 0.000000\n0.000000 10.448633 0.000000\n0.000000 0.000000 13.381043\nBa Y Cu Pt O\n8 8 4 4 32\ndirect\n0.750000 0.186297 0.293055 Ba\n0.750000 0.591328 0.577185 Ba\n0.250000 0.408672 0.422815 Ba\n0.750000 0.313703 0.793055 Ba\n0.250000 0.686297 0.206945 Ba\n0.750000 0.908672 0.077185 Ba\n0.250000 0.813703 0.706945 Ba\n0.250000 0.091328 0.922815 Ba\n0.250000 0.311836 0.142184 Y\n0.250000 0.014066 0.416759 Y\n0.750000 0.811836 0.357816 Y\n0.750000 0.688164 0.857816 Y\n0.250000 0.188164 0.642184 Y\n0.250000 0.485934 0.916759 Y\n0.750000 0.514066 0.083241 Y\n0.750000 0.985934 0.583241 Y\n0.750000 0.232041 0.038969 Cu\n0.750000 0.267959 0.538969 Cu\n0.250000 0.767959 0.961031 Cu\n0.250000 0.732041 0.461031 Cu\n0.750000 0.532286 0.306538 Pt\n0.750000 0.967714 0.806538 Pt\n0.250000 0.032286 0.193462 Pt\n0.250000 0.467714 0.693462 Pt\n0.007130 0.636957 0.992845 O\n0.493490 0.361946 0.614152 O\n0.750000 0.814176 0.704063 O\n0.992870 0.136957 0.507155 O\n0.506510 0.861946 0.885848 O\n0.750000 0.391185 0.411394 O\n0.006510 0.138054 0.114152 O\n0.750000 0.685824 0.204063 O\n0.509237 0.443434 0.217167 O\n0.490763 0.943434 0.282833 O\n0.992870 0.363043 0.007155 O\n0.493490 0.138054 0.114152 O\n0.250000 0.314176 0.795937 O\n0.009237 0.556566 0.782833 O\n0.507130 0.363043 0.007155 O\n0.990763 0.443434 0.217167 O\n0.250000 0.608815 0.588606 O\n0.509237 0.056566 0.717167 O\n0.006510 0.361946 0.614152 O\n0.492870 0.863043 0.492845 O\n0.009237 0.943434 0.282833 O\n0.990763 0.056566 0.717167 O\n0.993490 0.638054 0.385848 O\n0.993490 0.861946 0.885848 O\n0.507130 0.136957 0.507155 O\n0.506510 0.638054 0.385848 O\n0.490763 0.556566 0.782833 O\n0.007130 0.863043 0.492845 O\n0.750000 0.108815 0.911394 O\n0.492870 0.636957 0.992845 O\n0.250000 0.185824 0.295937 O\n0.250000 0.891185 0.088606 O\n",
"nsites": 56,
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"density": 6.932686619038488,
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"volume": 803.9268447831846,
"volume_molar": 8.645286821476802,
"formula_full": "Ba8 Y8 Cu4 Pt4 O32",
"formula_reduced": "Ba2Y2CuPtO8",
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"energy": -415.02097809,
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"spacegroup": 62
},
{
"id": "mp-1105175",
"created_at": "2022-09-04T14:43:33.857277Z",
"structure_string": "La2 Cr2 Te2 O12\n1.0\n-2.624623 -4.546258 0.000062\n-2.624985 4.546467 -0.000252\n-0.000656 0.000075 -10.436728\nLa Cr Te O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.333307 0.666666 0.249984 Cr\n0.666693 0.333334 0.750016 Cr\n0.333361 0.666655 0.749998 Te\n0.666639 0.333345 0.250002 Te\n0.374788 0.364871 0.144815 O\n0.635225 0.010065 0.144804 O\n0.990095 0.625340 0.144807 O\n0.625212 0.635129 0.855185 O\n0.364775 0.989935 0.855196 O\n0.009905 0.374660 0.855193 O\n0.635169 0.625240 0.355166 O\n0.374739 0.009959 0.355139 O\n0.990027 0.364808 0.355137 O\n0.364831 0.374760 0.644834 O\n0.625261 0.990041 0.644861 O\n0.009973 0.635192 0.644863 O\n",
"nsites": 18,
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"elements": [
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"density": 5.526449451337569,
"density_atomic": 0.07226320278343641,
"volume": 249.08943012038506,
"volume_molar": 8.33362005562857,
"formula_full": "La2 Cr2 Te2 O12",
"formula_reduced": "LaCrTeO6",
"formula_anonymous": "ABCD6",
"energy": -140.81824109,
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"updated_at": "2021-11-28T01:36:26.600000Z",
"spacegroup": 163
},
{
"id": "mp-1096355",
"created_at": "2022-09-04T14:43:33.870156Z",
"structure_string": "La2 Sn1 Hg1\n1.0\n-6.043030 6.389413 9.014085\n6.043030 -6.389413 9.014085\n6.043030 6.389413 -9.014085\nLa Sn Hg\n2 1 1\ndirect\n0.000000 0.244634 0.244634 La\n0.000000 0.755366 0.755366 La\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Sn",
"Hg"
],
"chemical_system": "Hg-La-Sn",
"density": 0.7122078792453508,
"density_atomic": 0.002873178709925346,
"volume": 1392.186286979668,
"volume_molar": 209.5985446083329,
"formula_full": "La2 Sn1 Hg1",
"formula_reduced": "La2SnHg",
"formula_anonymous": "ABC2",
"energy": -8.07945228,
"energy_per_atom": -2.01986307,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:27.265000Z",
"spacegroup": 71
},
{
"id": "mp-1226478",
"created_at": "2022-09-04T14:43:21.709677Z",
"structure_string": "Cr8 B12 Os4\n1.0\n2.917886 0.000000 0.000000\n0.000000 4.263817 0.000000\n0.000000 0.137906 17.377786\nCr B Os\n8 12 4\ndirect\n0.000000 0.888114 0.605252 Cr\n0.000000 0.886571 0.273403 Cr\n0.500000 0.387459 0.892963 Cr\n0.500000 0.376348 0.563535 Cr\n0.500000 0.377150 0.234458 Cr\n0.500000 0.110567 0.720010 Cr\n0.500000 0.109393 0.389341 Cr\n0.500000 0.118869 0.062974 Cr\n0.000000 0.121206 0.819905 B\n0.000000 0.114379 0.488495 B\n0.000000 0.115155 0.158436 B\n0.000000 0.383248 0.989835 B\n0.000000 0.383437 0.652410 B\n0.000000 0.385113 0.322810 B\n0.500000 0.900523 0.841496 B\n0.500000 0.900264 0.511935 B\n0.500000 0.902102 0.181291 B\n0.500000 0.607648 0.672197 B\n0.500000 0.609701 0.342950 B\n0.500000 0.600251 0.011722 B\n0.000000 0.613429 0.768840 Os\n0.000000 0.609618 0.441369 Os\n0.000000 0.607122 0.113238 Os\n0.000000 0.892333 0.941136 Os\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"B",
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],
"chemical_system": "B-Cr-Os",
"density": 10.035461358505858,
"density_atomic": 0.11100688600092354,
"volume": 216.20280384948668,
"volume_molar": 5.425015489534495,
"formula_full": "Cr8 B12 Os4",
"formula_reduced": "Cr2B3Os",
"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:36:20.002000Z",
"spacegroup": 6
}
]
}