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{
"id": "mp-567530",
"created_at": "2022-09-04T14:43:07.314783Z",
"structure_string": "K4 Mn4 Cl12\n1.0\n3.903595 0.000000 0.000000\n0.000000 8.924018 0.000000\n0.000000 0.000000 14.612946\nK Mn Cl\n4 4 12\ndirect\n0.750000 0.563461 0.824414 K\n0.250000 0.936539 0.324414 K\n0.250000 0.436539 0.175586 K\n0.750000 0.063461 0.675586 K\n0.250000 0.165242 0.943901 Mn\n0.250000 0.665242 0.556099 Mn\n0.750000 0.334758 0.443901 Mn\n0.750000 0.834758 0.056099 Mn\n0.250000 0.520433 0.402435 Cl\n0.250000 0.674442 0.996124 Cl\n0.750000 0.479567 0.597565 Cl\n0.750000 0.722847 0.206922 Cl\n0.250000 0.277153 0.793078 Cl\n0.750000 0.979567 0.902435 Cl\n0.250000 0.020433 0.097565 Cl\n0.750000 0.222847 0.293078 Cl\n0.750000 0.325558 0.003876 Cl\n0.250000 0.777153 0.706922 Cl\n0.750000 0.825558 0.496124 Cl\n0.250000 0.174442 0.503876 Cl\n",
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{
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"nsites": 9,
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"formula_full": "Sr1 Ce2 S2 F4",
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"updated_at": "2021-11-28T01:35:58.197000Z",
"spacegroup": 139
},
{
"id": "mp-9858",
"created_at": "2022-09-04T14:43:07.368983Z",
"structure_string": "Ba12 Ge16\n1.0\n5.965544 -6.170931 0.000000\n5.965544 6.170931 0.000000\n0.000000 0.000000 12.271843\nBa Ge\n12 16\ndirect\n0.000000 0.500000 0.744516 Ba\n0.500000 0.000000 0.255484 Ba\n0.000000 0.500000 0.255484 Ba\n0.500000 0.000000 0.744516 Ba\n0.500000 0.500000 0.325397 Ba\n0.500000 0.500000 0.674603 Ba\n0.000000 0.000000 0.161423 Ba\n0.000000 0.000000 0.838577 Ba\n0.336811 0.336811 0.000000 Ba\n0.663189 0.663189 0.000000 Ba\n0.840840 0.159160 0.500000 Ba\n0.159160 0.840840 0.500000 Ba\n0.803273 0.803273 0.349813 Ge\n0.196727 0.196727 0.349813 Ge\n0.803273 0.803273 0.650187 Ge\n0.196727 0.196727 0.650187 Ge\n0.295145 0.704855 0.138173 Ge\n0.704855 0.295145 0.138173 Ge\n0.704855 0.295145 0.861827 Ge\n0.295145 0.704855 0.861827 Ge\n0.063832 0.659780 0.000000 Ge\n0.936168 0.340220 0.000000 Ge\n0.659780 0.063832 0.000000 Ge\n0.340220 0.936168 0.000000 Ge\n0.588726 0.800526 0.500000 Ge\n0.411274 0.199474 0.500000 Ge\n0.800526 0.588726 0.500000 Ge\n0.199474 0.411274 0.500000 Ge\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Ba-Ge",
"density": 5.164642128842317,
"density_atomic": 0.03098970924111749,
"volume": 903.5257408239664,
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"formula_full": "Ba12 Ge16",
"formula_reduced": "Ba3Ge4",
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"energy": -112.95226483000002,
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"updated_at": "2021-11-28T01:35:57.758000Z",
"spacegroup": 65
},
{
"id": "mp-1180894",
"created_at": "2022-09-04T14:43:07.391350Z",
"structure_string": "Li6 B2 H12\n1.0\n5.353607 -0.158567 -0.259598\n-0.264696 5.349410 -0.259598\n-0.155454 -0.158567 5.357642\nLi B H\n6 2 12\ndirect\n0.268274 0.506233 0.072593 Li\n0.072593 0.268274 0.506233 Li\n0.506233 0.072593 0.268274 Li\n0.731726 0.493767 0.927407 Li\n0.927407 0.731726 0.493767 Li\n0.493767 0.927407 0.731726 Li\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.500000 B\n0.785329 0.894150 0.047597 H\n0.047596 0.785328 0.894150 H\n0.894149 0.047596 0.785329 H\n0.214671 0.105850 0.952403 H\n0.952404 0.214672 0.105850 H\n0.105851 0.952404 0.214671 H\n0.458470 0.240320 0.939618 H\n0.939618 0.458470 0.240318 H\n0.240319 0.939619 0.458470 H\n0.541530 0.759680 0.060382 H\n0.060382 0.541530 0.759682 H\n0.759681 0.060381 0.541530 H\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "B-H-Li",
"density": 0.8192327894554403,
"density_atomic": 0.1309267636709291,
"volume": 152.7571555214481,
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"formula_full": "Li6 B2 H12",
"formula_reduced": "Li3BH6",
"formula_anonymous": "AB3C6",
"energy": -62.57427508000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.881000Z",
"spacegroup": 148
},
{
"id": "mp-541840",
"created_at": "2022-09-04T14:43:07.875530Z",
"structure_string": "Dy1 C2\n1.0\n-1.835310 1.835310 3.107327\n1.835310 -1.835310 3.107327\n1.835310 1.835310 -3.107327\nDy C\n1 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.395141 0.395141 0.000000 C\n0.604859 0.604859 0.000000 C\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "C-Dy",
"density": 7.397959545036416,
"density_atomic": 0.07165647544848622,
"volume": 41.8664186484681,
"volume_molar": 8.404182207272127,
"formula_full": "Dy1 C2",
"formula_reduced": "DyC2",
"formula_anonymous": "AB2",
"energy": -23.63811026,
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"updated_at": "2021-11-28T01:36:05.824000Z",
"spacegroup": 139
},
{
"id": "mp-697811",
"created_at": "2022-09-04T14:43:08.083020Z",
"structure_string": "Li8 Fe4 P8 O28\n1.0\n-6.585045 0.000000 0.000000\n2.767184 8.889943 0.000000\n-0.272269 -4.251732 -9.535247\nLi Fe P O\n8 4 8 28\ndirect\n0.864929 0.895011 0.892193 Li\n0.047397 0.187337 0.506915 Li\n0.165442 0.488463 0.037582 Li\n0.352833 0.925137 0.377712 Li\n0.634635 0.074935 0.621532 Li\n0.592517 0.505962 0.970096 Li\n0.937288 0.832830 0.502153 Li\n0.167631 0.107212 0.125075 Li\n0.359295 0.503360 0.737661 Fe\n0.723180 0.099689 0.217779 Fe\n0.628657 0.488942 0.252453 Fe\n0.282760 0.891177 0.777411 Fe\n0.080607 0.179741 0.797547 P\n0.695945 0.190763 0.944531 P\n0.313751 0.801402 0.054064 P\n0.870493 0.546703 0.698345 P\n0.555293 0.288058 0.462703 P\n0.439181 0.707791 0.531532 P\n0.117404 0.442391 0.299283 P\n0.926179 0.808993 0.196530 P\n0.738317 0.082166 0.012502 O\n0.369808 0.854460 0.535264 O\n0.379793 0.652420 0.961659 O\n0.272550 0.908178 0.984400 O\n0.245144 0.540498 0.454792 O\n0.356021 0.302537 0.537499 O\n0.027091 0.263557 0.287560 O\n0.693766 0.529811 0.795320 O\n0.453367 0.908060 0.194395 O\n0.718044 0.672320 0.171290 O\n0.748105 0.456542 0.540131 O\n0.625326 0.143439 0.463698 O\n0.912520 0.930965 0.134083 O\n0.033685 0.459859 0.697571 O\n0.635652 0.692607 0.453873 O\n0.284920 0.319984 0.820427 O\n0.038367 0.898776 0.347464 O\n0.085287 0.710714 0.097599 O\n0.971430 0.727936 0.719454 O\n0.960519 0.089842 0.648421 O\n0.951281 0.522477 0.293427 O\n0.285431 0.455154 0.195216 O\n0.456304 0.716851 0.682545 O\n0.558050 0.084796 0.803398 O\n0.621990 0.333322 0.037744 O\n0.537622 0.273662 0.310006 O\n0.103875 0.059264 0.858056 O\n0.929164 0.279714 0.903866 O\n",
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],
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"formula_full": "Li8 Fe4 P8 O28",
"formula_reduced": "Li2FeP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -353.17353221,
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"updated_at": "2021-11-28T01:36:09.200000Z",
"spacegroup": 1
},
{
"id": "mp-1008786",
"created_at": "2022-09-04T14:43:08.093719Z",
"structure_string": "Mg1 Te1\n1.0\n0.000000 2.989566 2.989566\n2.989566 0.000000 2.989566\n2.989566 2.989566 0.000000\nMg Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Te\n",
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{
"id": "mp-1202441",
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"structure_string": "Cr4 Ni4 H128 N26 Cl22 O24\n1.0\n-10.347155 -10.347155 0.000000\n-10.347155 -0.000000 -10.347155\n0.000000 -10.347155 -10.347155\nCr Ni H N Cl O\n4 4 128 26 22 24\ndirect\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n-0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 -0.000000 Ni\n-0.000000 0.500000 -0.000000 Ni\n-0.000000 0.000000 -0.000000 Ni\n0.170019 0.340198 0.569828 H\n0.569828 0.419954 0.170019 H\n0.419954 0.569828 0.340198 H\n0.340198 0.170019 0.419954 H\n0.340198 0.569828 0.170019 H\n0.419954 0.170019 0.569828 H\n0.569828 0.340198 0.419954 H\n0.170019 0.419954 0.340198 H\n0.569828 0.170019 0.340198 H\n0.170019 0.569828 0.419954 H\n0.340198 0.419954 0.569828 H\n0.419954 0.340198 0.170019 H\n0.829981 0.659802 0.430172 H\n0.430172 0.580046 0.829981 H\n0.580046 0.430172 0.659802 H\n0.659802 0.829981 0.580046 H\n0.659802 0.430172 0.829981 H\n0.580046 0.829981 0.430172 H\n0.430172 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"id": "mp-1204987",
"created_at": "2022-09-04T14:43:07.367505Z",
"structure_string": "Ti8 H24 C8 O40\n1.0\n5.475782 -7.987070 0.000000\n5.475782 7.987070 0.000000\n0.000000 0.000000 9.457157\nTi H C O\n8 24 8 40\ndirect\n0.672008 0.040416 0.099333 Ti\n0.959584 0.327992 0.900667 Ti\n0.459584 0.827992 0.599333 Ti\n0.172008 0.540416 0.400667 Ti\n0.327992 0.959584 0.900667 Ti\n0.040416 0.672008 0.099333 Ti\n0.540416 0.172008 0.400667 Ti\n0.827992 0.459584 0.599333 Ti\n0.571625 0.790089 0.285783 H\n0.209911 0.428375 0.714217 H\n0.709911 0.928375 0.785783 H\n0.071625 0.290089 0.214217 H\n0.428375 0.209911 0.714217 H\n0.790089 0.571625 0.285783 H\n0.290089 0.071625 0.214217 H\n0.928375 0.709911 0.785783 H\n0.483585 0.750677 0.133677 H\n0.249323 0.516415 0.866323 H\n0.749323 0.016415 0.633677 H\n0.983585 0.250677 0.366323 H\n0.516415 0.249323 0.866323 H\n0.750677 0.483585 0.133677 H\n0.250677 0.983585 0.366323 H\n0.016415 0.749323 0.633677 H\n0.886802 0.030186 0.428937 H\n0.969814 0.113198 0.571063 H\n0.469814 0.613198 0.928937 H\n0.386802 0.530186 0.071063 H\n0.113198 0.969814 0.571063 H\n0.030186 0.886802 0.428937 H\n0.530186 0.386802 0.071063 H\n0.613198 0.469814 0.928937 H\n0.895320 0.895320 0.162878 C\n0.104680 0.104680 0.837122 C\n0.604680 0.604680 0.662878 C\n0.395320 0.395320 0.337122 C\n0.836657 0.836657 0.014665 C\n0.163343 0.163343 0.985335 C\n0.663343 0.663343 0.514665 C\n0.336657 0.336657 0.485335 C\n0.847386 0.988616 0.217935 O\n0.011384 0.152614 0.782065 O\n0.511384 0.652614 0.717935 O\n0.347386 0.488616 0.282065 O\n0.152614 0.011384 0.782065 O\n0.988616 0.847386 0.217935 O\n0.488616 0.347386 0.282065 O\n0.652614 0.511384 0.717935 O\n0.744921 0.887089 0.960314 O\n0.112911 0.255079 0.039686 O\n0.612911 0.755079 0.460314 O\n0.244921 0.387089 0.539686 O\n0.255079 0.112911 0.039686 O\n0.887089 0.744921 0.960314 O\n0.387089 0.244921 0.539686 O\n0.755079 0.612911 0.460314 O\n0.644043 0.144043 0.250000 O\n0.855957 0.355957 0.750000 O\n0.355957 0.855957 0.750000 O\n0.144043 0.644043 0.250000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.812005 0.187995 0.000000 O\n0.312005 0.687995 0.500000 O\n0.187995 0.812005 0.000000 O\n0.687995 0.312005 0.500000 O\n0.554162 0.828238 0.193513 O\n0.171762 0.445838 0.806487 O\n0.671762 0.945838 0.693513 O\n0.054162 0.328238 0.306487 O\n0.445838 0.171762 0.806487 O\n0.828238 0.554162 0.193513 O\n0.328238 0.054162 0.306487 O\n0.945838 0.671762 0.693513 O\n0.893681 0.106319 0.500000 O\n0.393681 0.606319 0.000000 O\n0.106319 0.893681 0.500000 O\n0.606319 0.393681 0.000000 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 2.294788053037147,
"density_atomic": 0.09670874600053089,
"volume": 827.2261125127279,
"volume_molar": 6.227090112374055,
"formula_full": "Ti8 H24 C8 O40",
"formula_reduced": "TiH3CO5",
"formula_anonymous": "ABC3D5",
"energy": -574.41445688,
"energy_per_atom": -7.180180711,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -546.93445688,
"band_gap": 2.7897,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027396,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.092000Z",
"spacegroup": 64
}
]
}