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{
"id": "mp-36194",
"created_at": "2022-09-04T14:42:51.089333Z",
"structure_string": "Ba2 Ti1 O4\n1.0\n3.982053 0.000000 0.000000\n0.000000 3.982053 0.000000\n0.000000 0.000000 8.788151\nBa Ti O\n2 1 4\ndirect\n0.000000 0.000000 0.725571 Ba\n0.000000 0.000000 0.274429 Ba\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.726617 O\n0.500000 0.500000 0.273383 O\n0.500000 0.000000 0.500000 O\n",
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{
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"structure_string": "As4 Pd4 S4\n1.0\n6.033486 0.000000 0.000000\n0.000000 6.033486 0.000000\n0.000000 0.000000 6.033486\nAs Pd S\n4 4 4\ndirect\n0.612639 0.612639 0.612639 As\n0.887361 0.387361 0.112639 As\n0.112639 0.887361 0.387361 As\n0.387361 0.112639 0.887361 As\n0.000394 0.499606 0.500394 Pd\n0.499606 0.500394 0.000394 Pd\n0.500394 0.000394 0.499606 Pd\n0.999606 0.999606 0.999606 Pd\n0.606857 0.893143 0.106857 S\n0.893143 0.106857 0.606857 S\n0.106857 0.606857 0.893143 S\n0.393143 0.393143 0.393143 S\n",
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"volume": 219.63670916778818,
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"formula_full": "As4 Pd4 S4",
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"formula_anonymous": "ABC",
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{
"id": "mp-1095186",
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"structure_string": "K1 Np2 Se6\n1.0\n-2.058887 2.757225 10.892896\n2.058887 -2.757225 10.892896\n2.058887 2.757225 -10.892896\nK Np Se\n1 2 6\ndirect\n0.000000 0.000000 0.000000 K\n0.681231 0.181231 0.500000 Np\n0.318769 0.818769 0.500000 Np\n0.774412 0.774412 0.000000 Se\n0.225588 0.225588 0.000000 Se\n0.846116 0.605876 0.240240 Se\n0.153884 0.394124 0.759760 Se\n0.634364 0.394124 0.240240 Se\n0.365636 0.605876 0.759760 Se\n",
"nsites": 9,
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],
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"density": 6.625151714326939,
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"volume": 247.34780892711115,
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"formula_full": "K1 Np2 Se6",
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"formula_anonymous": "AB2C6",
"energy": -60.12957419,
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{
"id": "mp-673439",
"created_at": "2022-09-04T14:42:50.837574Z",
"structure_string": "H20 Br4 O8\n1.0\n4.390399 0.000000 0.000000\n-0.146402 12.432922 0.000000\n-1.786502 -0.202905 6.749126\nH Br O\n20 4 8\ndirect\n0.718345 0.584107 0.303863 H\n0.483004 0.668601 0.396629 H\n0.416350 0.420305 0.356703 H\n0.590395 0.076800 0.840627 H\n0.537681 0.843582 0.891368 H\n0.290013 0.901372 0.793384 H\n0.582555 0.561559 0.643156 H\n0.277777 0.405465 0.697871 H\n0.420096 0.938223 0.146188 H\n0.743216 0.095545 0.183183 H\n0.257181 0.892296 0.385970 H\n0.219405 0.791636 0.501244 H\n0.734940 0.601961 0.893108 H\n0.756854 0.710072 0.008687 H\n0.508039 0.316984 0.601215 H\n0.881811 0.219444 0.558947 H\n0.575537 0.072170 0.510466 H\n0.273903 0.406598 0.108219 H\n0.233921 0.304701 0.990078 H\n0.466419 0.181499 0.096204 H\n0.042228 0.653890 0.171455 Br\n0.977714 0.805757 0.655860 Br\n0.970939 0.343639 0.835386 Br\n0.064426 0.152073 0.327884 Br\n0.586002 0.549975 0.370442 O\n0.423649 0.953280 0.859645 O\n0.404316 0.436059 0.629531 O\n0.583387 0.057275 0.122802 O\n0.363180 0.823953 0.438600 O\n0.676739 0.709335 0.934172 O\n0.653475 0.179563 0.564675 O\n0.350607 0.314870 0.059974 O\n",
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"elements": [
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"chemical_system": "Br-H-O",
"density": 2.108418056433606,
"density_atomic": 0.08686108349766204,
"volume": 368.40433841538845,
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"formula_full": "H20 Br4 O8",
"formula_reduced": "H5BrO2",
"formula_anonymous": "AB2C5",
"energy": -81.60345661000001,
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"updated_at": "2021-11-28T01:35:54.111000Z",
"spacegroup": 1
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{
"id": "mp-1217204",
"created_at": "2022-09-04T14:42:50.839645Z",
"structure_string": "Ti2 Cu1 S4\n1.0\n-1.697615 -2.939856 -0.000336\n-5.364034 3.096453 0.061131\n0.040213 -0.023677 -5.673172\nTi Cu S\n2 1 4\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Cu\n0.500048 0.168498 0.757243 S\n0.999942 0.666467 0.743989 S\n0.000058 0.333533 0.256011 S\n0.499952 0.831502 0.242757 S\n",
"nsites": 7,
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"elements": [
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"chemical_system": "Cu-S-Ti",
"density": 4.003119161049686,
"density_atomic": 0.05868798411580203,
"volume": 119.27484144263212,
"volume_molar": 10.261284061345888,
"formula_full": "Ti2 Cu1 S4",
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"energy": -45.49232791,
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"updated_at": "2021-11-28T01:35:53.711000Z",
"spacegroup": 10
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{
"id": "mp-561419",
"created_at": "2022-09-04T14:42:50.847777Z",
"structure_string": "V2 Fe1 S4\n1.0\n1.599813 6.086486 0.000000\n-1.599813 6.086486 0.000000\n0.000000 2.546325 5.248146\nV Fe S\n2 1 4\ndirect\n0.740391 0.740391 0.313753 V\n0.259609 0.259609 0.686247 V\n0.000000 0.000000 0.000000 Fe\n0.104613 0.104613 0.562864 S\n0.895387 0.895387 0.437136 S\n0.636545 0.636545 0.023082 S\n0.363455 0.363455 0.976918 S\n",
"nsites": 7,
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"elements": [
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"formula_full": "V2 Fe1 S4",
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{
"id": "mp-722910",
"created_at": "2022-09-04T14:42:50.855110Z",
"structure_string": "K4 B12 H10 N2 O4\n1.0\n3.027066 -8.499629 0.000000\n3.027066 8.499629 0.000000\n0.000000 0.000000 8.219378\nK B H N O\n4 12 10 2 4\ndirect\n0.710445 0.289555 0.750000 K\n0.289555 0.710445 0.250000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.422077 0.577923 0.750000 B\n0.577923 0.422077 0.250000 B\n0.504644 0.209247 0.355018 B\n0.495356 0.790753 0.855018 B\n0.495356 0.790753 0.644982 B\n0.504644 0.209247 0.144982 B\n0.209247 0.504644 0.644982 B\n0.790753 0.495356 0.144982 B\n0.790753 0.495356 0.355018 B\n0.209247 0.504644 0.855018 B\n0.281026 0.718974 0.750000 B\n0.718974 0.281026 0.250000 B\n0.631280 0.930449 0.539458 H\n0.368720 0.069551 0.039458 H\n0.368720 0.069551 0.460542 H\n0.631280 0.930449 0.960542 H\n0.069551 0.368720 0.539458 H\n0.930449 0.631280 0.039458 H\n0.930449 0.631280 0.460542 H\n0.069551 0.368720 0.960542 H\n0.210502 0.789498 0.750000 H\n0.789498 0.210502 0.250000 H\n0.510542 0.489458 0.750000 N\n0.489458 0.510542 0.250000 N\n0.728826 0.631681 0.750000 O\n0.271174 0.368319 0.250000 O\n0.368319 0.271174 0.750000 O\n0.631681 0.728826 0.250000 O\n",
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"formula_full": "K4 B12 H10 N2 O4",
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{
"id": "mp-684725",
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"structure_string": "K1 Mg1 H5 S2 O10\n1.0\n5.822072 0.000000 0.000000\n-1.154062 6.141237 0.000000\n-0.982769 -1.774186 6.333310\nK Mg H S O\n1 1 5 2 10\ndirect\n0.312926 0.283153 0.517192 K\n0.034160 0.874517 0.947855 Mg\n0.600808 0.669991 0.197380 H\n0.468587 0.967357 0.232910 H\n0.300976 0.778436 0.299189 H\n0.452041 0.095285 0.888489 H\n0.397760 0.451589 0.957305 H\n0.881251 0.687529 0.474154 S\n0.902403 0.367042 0.224719 S\n0.051280 0.669966 0.665572 O\n0.251407 0.322863 0.892542 O\n0.299874 0.891674 0.219278 O\n0.316692 0.143915 0.980396 O\n0.622651 0.613426 0.483929 O\n0.589835 0.045980 0.739905 O\n0.829077 0.622346 0.017394 O\n0.809511 0.046357 0.829271 O\n0.599624 0.672531 0.048008 O\n0.794137 0.181040 0.321511 O\n",
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{
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"structure_string": "Li6 Co2 Si2 C2 O14\n1.0\n6.289562 0.000000 0.000000\n0.000000 5.036366 0.000000\n0.000000 0.706898 8.364734\nLi Co Si C O\n6 2 2 2 14\ndirect\n0.750000 0.243761 0.898191 Li\n0.979753 0.755110 0.722083 Li\n0.520247 0.755110 0.722083 Li\n0.479753 0.244890 0.277917 Li\n0.020247 0.244890 0.277917 Li\n0.250000 0.756239 0.101809 Li\n0.250000 0.198184 0.668690 Co\n0.750000 0.801816 0.331310 Co\n0.750000 0.291499 0.578645 Si\n0.250000 0.708501 0.421355 Si\n0.250000 0.290184 0.968029 C\n0.750000 0.709816 0.031971 C\n0.750000 0.650066 0.885084 O\n0.250000 0.045578 0.931082 O\n0.250000 0.479236 0.852613 O\n0.950005 0.188255 0.696080 O\n0.549995 0.188255 0.696080 O\n0.750000 0.620158 0.552741 O\n0.250000 0.829929 0.594406 O\n0.750000 0.170071 0.405594 O\n0.250000 0.379842 0.447259 O\n0.450005 0.811745 0.303920 O\n0.049995 0.811745 0.303920 O\n0.750000 0.520764 0.147387 O\n0.750000 0.954422 0.068918 O\n0.250000 0.349934 0.114916 O\n",
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"formula_full": "Li6 Co2 Si2 C2 O14",
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{
"id": "mp-1040470",
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"structure_string": "Li2 Fe4 S8\n1.0\n0.000000 4.858820 4.858820\n4.858820 0.000000 4.858820\n4.858820 4.858820 0.000000\nLi Fe S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.125000 0.125000 Fe\n0.125000 0.625000 0.125000 Fe\n0.917850 0.360717 0.360717 S\n0.360717 0.360717 0.917850 S\n0.360717 0.360717 0.360717 S\n0.332150 0.889283 0.889283 S\n0.889283 0.332150 0.889283 S\n0.889283 0.889283 0.332150 S\n0.360717 0.917850 0.360717 S\n0.889283 0.889283 0.889283 S\n",
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{
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"structure_string": "Na2 Sc2 Ge4 O12\n1.0\n4.626089 5.185373 0.000000\n-4.626089 5.185373 0.000000\n0.000000 1.719231 5.397620\nNa Sc Ge O\n2 2 4 12\ndirect\n0.301952 0.698048 0.250000 Na\n0.698048 0.301952 0.750000 Na\n0.899597 0.100403 0.250000 Sc\n0.100403 0.899597 0.750000 Sc\n0.379363 0.196953 0.262057 Ge\n0.803047 0.620637 0.237943 Ge\n0.620637 0.803047 0.737943 Ge\n0.196953 0.379363 0.762057 Ge\n0.354421 0.364603 0.976208 O\n0.635397 0.645579 0.523792 O\n0.645579 0.635397 0.023792 O\n0.364603 0.354421 0.476208 O\n0.097608 0.621779 0.694968 O\n0.378221 0.902392 0.805032 O\n0.902392 0.378221 0.305032 O\n0.621779 0.097608 0.194968 O\n0.190215 0.029015 0.363551 O\n0.970985 0.809785 0.136449 O\n0.809785 0.970985 0.636449 O\n0.029015 0.190215 0.863551 O\n",
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"volume_molar": 7.797352974475815,
"formula_full": "Na2 Sc2 Ge4 O12",
"formula_reduced": "NaSc(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -145.95459689,
"energy_per_atom": -7.2977298445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.71059689,
"band_gap": 3.5612000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.492000Z",
"spacegroup": 15
},
{
"id": "mp-973815",
"created_at": "2022-09-04T14:45:41.118613Z",
"structure_string": "Pa6 Ta2\n1.0\n3.129965 -5.421258 0.000000\n3.129965 5.421258 0.000000\n0.000000 0.000000 5.568226\nPa Ta\n6 2\ndirect\n0.172844 0.345687 0.250000 Pa\n0.654313 0.827156 0.250000 Pa\n0.172844 0.827156 0.250000 Pa\n0.827156 0.654313 0.750000 Pa\n0.345687 0.172844 0.750000 Pa\n0.827156 0.172844 0.750000 Pa\n0.333333 0.666667 0.750000 Ta\n0.666667 0.333333 0.250000 Ta\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pa",
"Ta"
],
"chemical_system": "Pa-Ta",
"density": 15.361432125688651,
"density_atomic": 0.042335391494605336,
"volume": 188.9671907491257,
"volume_molar": 14.224837771412561,
"formula_full": "Pa6 Ta2",
"formula_reduced": "Pa3Ta",
"formula_anonymous": "AB3",
"energy": -79.24968014,
"energy_per_atom": -9.9062100175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.24968014,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.659000Z",
"spacegroup": 194
}
]
}