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{
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{
"id": "mp-1030240",
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"structure_string": "Te4 Mo3 W1 S4\n1.0\n1.678935 -2.908000 0.000000\n1.678935 2.908000 0.000000\n0.000000 0.000000 38.296835\nTe Mo W S\n4 3 1 4\ndirect\n0.666667 0.333333 0.044533 Te\n0.666667 0.333333 0.420246 Te\n0.666667 0.333333 0.143319 Te\n0.666667 0.333333 0.519061 Te\n0.333333 0.666667 0.093904 Mo\n0.333333 0.666667 0.469662 Mo\n0.666667 0.333333 0.281788 Mo\n0.666667 0.333333 0.657557 W\n0.333333 0.666667 0.321315 S\n0.333333 0.666667 0.697223 S\n0.333333 0.666667 0.242268 S\n0.333333 0.666667 0.617871 S\n",
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"formula_full": "Te4 Mo3 W1 S4",
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{
"id": "mp-561023",
"created_at": "2022-09-04T14:45:42.792998Z",
"structure_string": "Th2 Cd2 Mo6 O24\n1.0\n5.029228 -8.710879 0.000000\n5.029228 8.710879 0.000000\n0.000000 0.000000 6.430348\nTh Cd Mo O\n2 2 6 24\ndirect\n0.666667 0.333333 0.750000 Th\n0.333333 0.666667 0.250000 Th\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.612084 0.708767 0.750000 Mo\n0.903317 0.612084 0.250000 Mo\n0.291233 0.903317 0.750000 Mo\n0.096683 0.387916 0.750000 Mo\n0.387916 0.291233 0.250000 Mo\n0.708767 0.096683 0.250000 Mo\n0.212273 0.471516 0.975866 O\n0.974648 0.819415 0.250000 O\n0.471516 0.259243 0.024134 O\n0.740757 0.212273 0.024134 O\n0.740757 0.212273 0.475866 O\n0.429724 0.485254 0.250000 O\n0.025352 0.180585 0.750000 O\n0.155233 0.974648 0.750000 O\n0.528484 0.740757 0.524134 O\n0.259243 0.787727 0.975866 O\n0.259243 0.787727 0.524134 O\n0.528484 0.740757 0.975866 O\n0.944471 0.429724 0.750000 O\n0.180585 0.155233 0.250000 O\n0.055529 0.570276 0.250000 O\n0.485254 0.055529 0.750000 O\n0.514746 0.944471 0.250000 O\n0.787727 0.528484 0.475866 O\n0.787727 0.528484 0.024134 O\n0.570276 0.514746 0.750000 O\n0.819415 0.844767 0.750000 O\n0.212273 0.471516 0.524134 O\n0.844767 0.025352 0.250000 O\n0.471516 0.259243 0.475866 O\n",
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"formula_full": "Th2 Cd2 Mo6 O24",
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"spacegroup": 176
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{
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"created_at": "2022-09-04T14:45:43.384195Z",
"structure_string": "Fe4 O4 F4\n1.0\n3.054645 0.000000 0.000000\n0.000000 4.666917 0.000000\n0.000000 0.094611 9.325889\nFe O F\n4 4 4\ndirect\n0.000000 0.981324 0.016129 Fe\n0.000000 0.984547 0.503403 Fe\n0.500000 0.486559 0.229362 Fe\n0.500000 0.565871 0.755003 Fe\n0.500000 0.816450 0.905992 O\n0.000000 0.681201 0.163247 O\n0.000000 0.706427 0.638885 O\n0.500000 0.199481 0.099722 O\n0.500000 0.798713 0.404331 F\n0.000000 0.280686 0.358315 F\n0.000000 0.315148 0.832225 F\n0.500000 0.183595 0.593387 F\n",
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"formula_full": "Fe4 O4 F4",
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{
"id": "mp-1185909",
"created_at": "2022-09-04T14:45:52.792626Z",
"structure_string": "Mg1 Ni3\n1.0\n-1.832387 1.832387 3.616801\n1.832387 -1.832387 3.616801\n1.832387 1.832387 -3.616801\nMg Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Ni\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n",
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{
"id": "mp-1187069",
"created_at": "2022-09-04T14:45:52.797109Z",
"structure_string": "Th6 Mo2\n1.0\n3.334549 -5.775609 0.000000\n3.334549 5.775609 0.000000\n0.000000 0.000000 5.730654\nTh Mo\n6 2\ndirect\n0.823778 0.176222 0.750000 Th\n0.352445 0.176222 0.750000 Th\n0.823778 0.647555 0.750000 Th\n0.176222 0.823778 0.250000 Th\n0.647555 0.823778 0.250000 Th\n0.176222 0.352445 0.250000 Th\n0.666667 0.333333 0.250000 Mo\n0.333333 0.666667 0.750000 Mo\n",
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"formula_full": "Th6 Mo2",
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{
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"structure_string": "Er4 Mn4 Ge4\n1.0\n4.069017 0.000000 0.000000\n0.000000 7.001652 0.000000\n0.000000 0.000000 7.915131\nEr Mn Ge\n4 4 4\ndirect\n0.250000 0.525748 0.180133 Er\n0.750000 0.474252 0.819867 Er\n0.250000 0.025748 0.319867 Er\n0.750000 0.974252 0.680133 Er\n0.750000 0.367558 0.446399 Mn\n0.250000 0.132442 0.946399 Mn\n0.750000 0.867558 0.053601 Mn\n0.250000 0.632442 0.553601 Mn\n0.250000 0.274203 0.621485 Ge\n0.750000 0.225797 0.121485 Ge\n0.250000 0.774203 0.878515 Ge\n0.750000 0.725797 0.378515 Ge\n",
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{
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{
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{
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"structure_string": "Mg48 Si34 H62 O147\n1.0\n0.001334 0.000000 -7.367985\n0.000000 -9.343212 0.000000\n-43.928516 0.000000 1.024747\nMg Si H O\n48 34 62 147\ndirect\n0.882640 -0.000000 0.969374 Mg\n0.882257 0.334523 0.969877 Mg\n0.882257 0.665477 0.969877 Mg\n0.924414 0.500000 0.906648 Mg\n0.919474 0.165971 0.907044 Mg\n0.919474 0.834029 0.907044 Mg\n0.945705 -0.000000 0.844151 Mg\n0.942034 0.334287 0.844599 Mg\n0.942034 0.665713 0.844599 Mg\n0.953944 0.500000 0.781791 Mg\n0.952927 0.165811 0.782209 Mg\n0.952927 0.834189 0.782209 Mg\n0.953242 -0.000000 0.719574 Mg\n0.953244 0.334344 0.719974 Mg\n0.953244 0.665656 0.719974 Mg\n0.945373 0.500000 0.657398 Mg\n0.946027 0.165576 0.657785 Mg\n0.946027 0.834424 0.657785 Mg\n0.928311 -0.000000 0.595204 Mg\n0.929859 0.334594 0.595562 Mg\n0.929859 0.665406 0.595562 Mg\n0.899626 0.500000 0.532776 Mg\n0.900069 0.166218 0.533339 Mg\n0.900069 0.833782 0.533339 Mg\n0.861405 -0.000000 0.470418 Mg\n0.862149 0.335748 0.470383 Mg\n0.862149 0.664252 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0.678451 Si\n0.568834 0.665792 0.678451 Si\n0.555834 0.165581 0.618153 Si\n0.555834 0.834419 0.618153 Si\n0.534213 0.335387 0.558304 Si\n0.534213 0.664613 0.558304 Si\n0.493488 0.164501 0.498857 Si\n0.493488 0.835499 0.498857 Si\n0.230218 0.164245 0.442512 Si\n0.230218 0.835755 0.442512 Si\n0.190486 0.335686 0.383174 Si\n0.190486 0.664314 0.383174 Si\n0.169638 0.165384 0.323465 Si\n0.169638 0.834615 0.323465 Si\n0.159200 0.334192 0.263234 Si\n0.159200 0.665808 0.263234 Si\n0.157108 0.165775 0.202943 Si\n0.157108 0.834225 0.202943 Si\n0.163453 0.334514 0.142851 Si\n0.163453 0.665486 0.142851 Si\n0.180762 0.164626 0.083206 Si\n0.180762 0.835374 0.083206 Si\n0.223045 0.334042 0.023820 Si\n0.223045 0.665958 0.023820 Si\n0.600364 0.500000 0.988402 H\n0.627660 -0.000000 0.923623 H\n0.653735 0.500000 0.861995 H\n0.668926 -0.000000 0.800566 H\n0.670937 0.500000 0.739105 H\n0.666040 -0.000000 0.678083 H\n0.652354 0.500000 0.617104 H\n0.629454 -0.000000 0.555362 H\n0.598343 0.500000 0.492563 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"nsites": 291,
"nelements": 4,
"elements": [
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"Si",
"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 2.4907367314034548,
"density_atomic": 0.0962284199625684,
"volume": 3024.0546411672894,
"volume_molar": 6.258172754309522,
"formula_full": "Mg48 Si34 H62 O147",
"formula_reduced": "Mg48Si34H62O147",
"formula_anonymous": "A34B48C62D147",
"energy": -1961.61814132,
"energy_per_atom": -6.74095581209622,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1860.62914132,
"band_gap": 4.287100000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013211,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.401000Z",
"spacegroup": 6
},
{
"id": "mp-849458",
"created_at": "2022-09-04T14:45:42.792423Z",
"structure_string": "Li5 Mn6 B6 O18\n1.0\n-6.353329 0.000000 0.000000\n-0.030889 -8.234525 0.000000\n3.160195 3.975398 7.183422\nLi Mn B O\n5 6 6 18\ndirect\n0.109330 0.705414 0.724440 Li\n0.394722 0.014622 0.299677 Li\n0.905021 0.015417 0.300823 Li\n0.235758 0.285733 0.980914 Li\n0.746352 0.284471 0.981463 Li\n0.328130 0.977651 0.642913 Mn\n0.814314 0.978199 0.631227 Mn\n0.500901 0.642334 0.998296 Mn\n0.994725 0.636352 0.997702 Mn\n0.189208 0.392711 0.376804 Mn\n0.676378 0.370737 0.360295 Mn\n0.408816 0.666322 0.328528 B\n0.923768 0.665359 0.332667 B\n0.009626 0.012937 0.009510 B\n0.500717 0.009708 0.009833 B\n0.088268 0.324383 0.661702 B\n0.569710 0.321263 0.659469 B\n0.351849 0.737520 0.206638 O\n0.855540 0.739985 0.214472 O\n0.512505 0.775045 0.517014 O\n0.016726 0.773171 0.524135 O\n0.428222 0.822110 0.893660 O\n0.971292 0.823300 0.904406 O\n0.356439 0.469567 0.253615 O\n0.898817 0.469519 0.256286 O\n0.037815 0.412374 0.549751 O\n0.498589 0.393909 0.536302 O\n0.672315 0.438076 0.849638 O\n0.176806 0.438616 0.851901 O\n0.603849 0.083898 0.203534 O\n0.099516 0.101162 0.205024 O\n0.045179 0.134178 0.580647 O\n0.539552 0.131162 0.584363 O\n0.962684 0.121818 0.921116 O\n0.468374 0.130974 0.934858 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
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],
"chemical_system": "B-Li-Mn-O",
"density": 3.1689188525320553,
"density_atomic": 0.09313153609045359,
"volume": 375.8125493174128,
"volume_molar": 6.4662744896111475,
"formula_full": "Li5 Mn6 B6 O18",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -280.36220163,
"energy_per_atom": -8.010348618,
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"formation_energy": null,
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"energy_uncorrected": -257.98820163,
"band_gap": 0.0,
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"total_magnetization": 29.0152808,
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"updated_at": "2021-11-28T01:37:17.371000Z",
"spacegroup": 1
}
]
}