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{
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{
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"created_at": "2022-09-04T14:43:58.714550Z",
"structure_string": "Te8 Se8 S8 N16 Cl16\n1.0\n8.188066 0.000000 0.000000\n0.000000 8.816189 0.000000\n0.000000 0.000000 20.990266\nTe Se S N Cl\n8 8 8 16 16\ndirect\n0.925419 0.608007 0.907287 Te\n0.425419 0.391993 0.592713 Te\n0.574581 0.108007 0.092713 Te\n0.074581 0.891993 0.407287 Te\n0.074581 0.391993 0.092713 Te\n0.574581 0.608007 0.407287 Te\n0.425419 0.891993 0.907287 Te\n0.925419 0.108007 0.592713 Te\n0.826227 0.501160 0.798146 Se\n0.326227 0.498840 0.701854 Se\n0.673773 0.001160 0.201854 Se\n0.173773 0.998840 0.298146 Se\n0.173773 0.498840 0.201854 Se\n0.673773 0.501160 0.298146 Se\n0.326227 0.998840 0.798146 Se\n0.826227 0.001160 0.701854 Se\n0.954029 0.759453 0.618675 S\n0.454029 0.240547 0.881325 S\n0.545971 0.259453 0.381325 S\n0.045971 0.740547 0.118675 S\n0.045971 0.240547 0.381325 S\n0.545971 0.759453 0.118675 S\n0.454029 0.740547 0.618675 S\n0.954029 0.259453 0.881325 S\n0.005498 0.108558 0.428099 N\n0.627105 0.804360 0.183451 N\n0.127105 0.195640 0.316549 N\n0.127105 0.695640 0.183451 N\n0.627105 0.304360 0.316549 N\n0.372895 0.195640 0.816549 N\n0.872895 0.804360 0.683451 N\n0.994502 0.391442 0.928099 N\n0.494502 0.608558 0.571901 N\n0.505498 0.891442 0.071901 N\n0.872895 0.304360 0.816549 N\n0.372895 0.695640 0.683451 N\n0.505498 0.391442 0.428099 N\n0.494502 0.108558 0.928099 N\n0.994502 0.891442 0.571901 N\n0.005498 0.608558 0.071901 N\n0.743100 0.856542 0.851315 Cl\n0.256900 0.643458 0.351315 Cl\n0.756900 0.356542 0.148685 Cl\n0.243100 0.143458 0.648685 Cl\n0.669852 0.565683 0.965734 Cl\n0.743100 0.356542 0.648685 Cl\n0.243100 0.643458 0.851315 Cl\n0.669852 0.065683 0.534266 Cl\n0.169852 0.934317 0.965734 Cl\n0.830148 0.565683 0.465734 Cl\n0.330148 0.434317 0.034266 Cl\n0.330148 0.934317 0.465734 Cl\n0.830148 0.065683 0.034266 Cl\n0.169852 0.434317 0.534266 Cl\n0.756900 0.856542 0.351315 Cl\n0.256900 0.143458 0.148685 Cl\n",
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{
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"created_at": "2022-09-04T14:43:58.719159Z",
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{
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"structure_string": "Eu2 Zn2 In2\n1.0\n2.417465 5.646607 0.000000\n-2.417465 5.646607 0.000000\n0.000000 5.258894 5.685182\nEu Zn In\n2 2 2\ndirect\n0.536604 0.536604 0.708995 Eu\n0.463396 0.463396 0.291005 Eu\n0.159549 0.159549 0.293024 Zn\n0.840451 0.840451 0.706976 Zn\n0.829033 0.829033 0.118645 In\n0.170967 0.170967 0.881355 In\n",
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{
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"structure_string": "Li1 Dy1 Se2\n1.0\n4.089588 0.000000 0.000000\n0.000000 4.089588 0.000000\n0.000000 0.000000 5.570149\nLi Dy Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
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{
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"structure_string": "Mn2 V4 Te2 O14\n1.0\n6.793299 0.000000 0.000000\n-2.919124 6.377981 0.000000\n-3.204321 -2.143984 7.038278\nMn V Te O\n2 4 2 14\ndirect\n0.439478 0.063900 0.176361 Mn\n0.560522 0.936100 0.823639 Mn\n0.025798 0.887040 0.667029 V\n0.507794 0.566589 0.327878 V\n0.492206 0.433411 0.672122 V\n0.974202 0.112960 0.332971 V\n0.057739 0.693353 0.290084 Te\n0.942261 0.306647 0.709916 Te\n0.145774 0.984223 0.255314 O\n0.448814 0.366459 0.154518 O\n0.176725 0.182129 0.630803 O\n0.343298 0.741212 0.252599 O\n0.214809 0.778510 0.559921 O\n0.656702 0.258788 0.747401 O\n0.823275 0.817871 0.369197 O\n0.749456 0.093874 0.118706 O\n0.854226 0.015777 0.744686 O\n0.265032 0.408535 0.414823 O\n0.551186 0.633541 0.845482 O\n0.785191 0.221490 0.440079 O\n0.250544 0.906126 0.881294 O\n0.734968 0.591465 0.585177 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"V",
"Te",
"O"
],
"chemical_system": "Mn-O-Te-V",
"density": 4.317186655368507,
"density_atomic": 0.07214268684341124,
"volume": 304.95121491318906,
"volume_molar": 8.347541550637436,
"formula_full": "Mn2 V4 Te2 O14",
"formula_reduced": "MnV2TeO7",
"formula_anonymous": "ABC2D7",
"energy": -178.30861086,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.55461086,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:12.153000Z",
"spacegroup": 2
},
{
"id": "mp-1336251",
"created_at": "2022-09-04T14:43:58.835996Z",
"structure_string": "V16 Co8 O56\n1.0\n15.006523 0.000000 0.000000\n0.000000 6.559597 0.000000\n0.000000 2.355965 10.841079\nV Co O\n16 8 56\ndirect\n0.857621 0.146997 0.982797 V\n0.003853 0.573648 0.680016 V\n0.496147 0.573648 0.180016 V\n0.996147 0.426352 0.319984 V\n0.701218 0.492923 0.801495 V\n0.201218 0.507077 0.698505 V\n0.298782 0.507077 0.198505 V\n0.798782 0.492923 0.301495 V\n0.503853 0.426352 0.819984 V\n0.138677 0.125168 0.481518 V\n0.638677 0.874832 0.018482 V\n0.861323 0.874832 0.518482 V\n0.357621 0.853003 0.517203 V\n0.642379 0.146997 0.482797 V\n0.142379 0.853003 0.017203 V\n0.361323 0.125168 0.981518 V\n0.677332 0.363027 0.075826 Co\n0.177332 0.636973 0.424174 Co\n0.322668 0.636973 0.924174 Co\n0.822668 0.363027 0.575826 Co\n0.753666 0.010888 0.249883 Co\n0.253666 0.989112 0.250117 Co\n0.246334 0.989112 0.750117 Co\n0.746334 0.010888 0.749883 Co\n0.959318 0.231734 0.963346 O\n0.459318 0.768266 0.536654 O\n0.040682 0.768266 0.036654 O\n0.540682 0.231734 0.463346 O\n0.830356 0.006539 0.867183 O\n0.330356 0.993461 0.632817 O\n0.169644 0.993461 0.132817 O\n0.669644 0.006539 0.367183 O\n0.841060 0.007828 0.136134 O\n0.341060 0.992172 0.363866 O\n0.158940 0.992172 0.863866 O\n0.658940 0.007828 0.636134 O\n0.298847 0.347740 0.948573 O\n0.798847 0.652260 0.551427 O\n0.701153 0.652260 0.051427 O\n0.201153 0.347740 0.448573 O\n0.345448 0.000288 0.132867 O\n0.845448 0.999712 0.367133 O\n0.654552 0.999712 0.867133 O\n0.154552 0.000288 0.632867 O\n0.332118 0.938962 0.884073 O\n0.423434 0.614237 0.837805 O\n0.832118 0.061038 0.615927 O\n0.167882 0.938962 0.384073 O\n0.467668 0.300655 0.720035 O\n0.967668 0.699345 0.779965 O\n0.532332 0.699345 0.279965 O\n0.032332 0.300655 0.220035 O\n0.470017 0.216311 0.962041 O\n0.970017 0.783689 0.537959 O\n0.529983 0.783689 0.037959 O\n0.029983 0.216311 0.462041 O\n0.898299 0.560652 0.221189 O\n0.398299 0.439348 0.278811 O\n0.101701 0.439348 0.778811 O\n0.601701 0.560652 0.721189 O\n0.751479 0.307515 0.213725 O\n0.251479 0.692485 0.286275 O\n0.248521 0.692485 0.786275 O\n0.748521 0.307515 0.713725 O\n0.727498 0.355567 0.459347 O\n0.227498 0.644433 0.040653 O\n0.272502 0.644433 0.540653 O\n0.772502 0.355567 0.959347 O\n0.743457 0.721166 0.279065 O\n0.243457 0.278834 0.220935 O\n0.256543 0.278834 0.720935 O\n0.756543 0.721166 0.779065 O\n0.882794 0.416796 0.427508 O\n0.382794 0.583204 0.072492 O\n0.117206 0.583204 0.572492 O\n0.617206 0.416796 0.927508 O\n0.076566 0.614237 0.337805 O\n0.576566 0.385763 0.162195 O\n0.923434 0.385763 0.662195 O\n0.667882 0.061038 0.115927 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-O-V",
"density": 3.3960400239822994,
"density_atomic": 0.07496529270306741,
"volume": 1067.160510089312,
"volume_molar": 8.033238506589047,
"formula_full": "V16 Co8 O56",
"formula_reduced": "V2CoO7",
"formula_anonymous": "AB2C7",
"energy": -622.6523043799999,
"energy_per_atom": -7.783153804749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -543.87630438,
"band_gap": 0.5191,
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"is_magnetic": true,
"total_magnetization": 8.0011449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.392000Z",
"spacegroup": 14
}
]
}