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{
"id": "mp-556821",
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"structure_string": "Rb2 Eu2 S4 O16\n1.0\n2.751558 6.904290 0.000000\n-2.751558 6.904290 0.000000\n0.000000 2.102512 9.493319\nRb Eu S O\n2 2 4 16\ndirect\n0.500000 0.000000 0.000000 Rb\n0.000000 0.500000 0.500000 Rb\n0.178420 0.821580 0.750000 Eu\n0.821580 0.178420 0.250000 Eu\n0.649558 0.175200 0.612635 S\n0.175200 0.649558 0.112635 S\n0.350442 0.824800 0.387365 S\n0.824800 0.350442 0.887365 S\n0.786239 0.175349 0.907812 O\n0.609551 0.603458 0.316851 O\n0.390449 0.396542 0.683149 O\n0.159020 0.607202 0.973729 O\n0.840980 0.392798 0.026271 O\n0.922337 0.787129 0.201682 O\n0.077663 0.212871 0.798318 O\n0.213761 0.824651 0.092188 O\n0.175349 0.786239 0.407812 O\n0.787129 0.922337 0.701682 O\n0.212871 0.077663 0.298318 O\n0.607202 0.159020 0.473729 O\n0.603458 0.609551 0.816851 O\n0.396542 0.390449 0.183149 O\n0.824651 0.213761 0.592188 O\n0.392798 0.840980 0.526271 O\n",
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{
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"structure_string": "Sm1 Pu1\n1.0\n1.809442 -3.134046 0.000000\n1.809442 3.134046 0.000000\n0.000000 0.000000 5.916022\nSm Pu\n1 1\ndirect\n0.666667 0.333333 0.000000 Sm\n0.000000 0.000000 0.500000 Pu\n",
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"elements": [
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},
{
"id": "mp-1224794",
"created_at": "2022-09-04T14:46:00.795085Z",
"structure_string": "Fe22 B6 W1\n1.0\n0.000000 5.305646 5.305646\n5.305646 0.000000 5.305646\n5.305646 5.305646 0.000000\nFe B W\n22 6 1\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000364 0.000364 0.341719 Fe\n0.657553 0.000364 0.341719 Fe\n0.000364 0.657553 0.341719 Fe\n0.657553 0.341719 0.000364 Fe\n0.000364 0.341719 0.000364 Fe\n0.000364 0.341719 0.657553 Fe\n0.341719 0.657553 0.000364 Fe\n0.341719 0.000364 0.657553 Fe\n0.341719 0.000364 0.000364 Fe\n0.000364 0.000364 0.657553 Fe\n0.000364 0.657553 0.000364 Fe\n0.657553 0.000364 0.000364 Fe\n0.619653 0.619653 0.141041 Fe\n0.619653 0.141041 0.619653 Fe\n0.141041 0.619653 0.619653 Fe\n0.619653 0.619653 0.619653 Fe\n0.383151 0.383151 0.850548 Fe\n0.383151 0.850548 0.383151 Fe\n0.850548 0.383151 0.383151 Fe\n0.383151 0.383151 0.383151 Fe\n0.750000 0.750000 0.750000 Fe\n0.724194 0.724194 0.275806 B\n0.275806 0.724194 0.275806 B\n0.724194 0.275806 0.275806 B\n0.275806 0.275806 0.724194 B\n0.724194 0.275806 0.724194 B\n0.275806 0.724194 0.724194 B\n0.250000 0.250000 0.250000 W\n",
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"density_atomic": 0.09708523642802283,
"volume": 298.7065908986075,
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"formula_full": "Fe22 B6 W1",
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"energy": -240.79677715,
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"spacegroup": 216
},
{
"id": "mp-1104815",
"created_at": "2022-09-04T14:46:01.351914Z",
"structure_string": "La1 Mg12\n1.0\n-5.182065 5.182065 2.968053\n5.182065 -5.182065 2.968053\n5.182065 5.182065 -2.968053\nLa Mg\n1 12\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.352625 0.352625 Mg\n0.000000 0.647375 0.647375 Mg\n0.647375 0.000000 0.647375 Mg\n0.352625 0.000000 0.352625 Mg\n0.500000 0.281946 0.781946 Mg\n0.500000 0.718054 0.218054 Mg\n0.718054 0.500000 0.218054 Mg\n0.281946 0.500000 0.781946 Mg\n",
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"elements": [
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"density": 2.242595466445338,
"density_atomic": 0.04077612922081383,
"volume": 318.81397887478397,
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"formula_full": "La1 Mg12",
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"updated_at": "2021-11-28T01:37:21.152000Z",
"spacegroup": 139
},
{
"id": "mp-1095939",
"created_at": "2022-09-04T14:46:01.356685Z",
"structure_string": "Nb1 Tc1 Mo2\n1.0\n-4.557683 5.555418 7.851337\n4.557683 -5.555418 7.851337\n4.557683 5.555418 -7.851337\nNb Tc Mo\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Tc\n0.000000 0.253045 0.253045 Mo\n0.000000 0.746955 0.746955 Mo\n",
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"elements": [
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"density": 0.7993575971557637,
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"volume": 795.1782036150875,
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"formula_full": "Nb1 Tc1 Mo2",
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"formula_anonymous": "ABC2",
"energy": -24.98274233,
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"updated_at": "2021-11-28T01:37:14.020000Z",
"spacegroup": 71
},
{
"id": "mp-774829",
"created_at": "2022-09-04T14:46:00.787657Z",
"structure_string": "V3 Cr2 Ni1 P6 O24\n1.0\n7.285761 -4.302455 0.000000\n7.285761 4.302455 0.000000\n4.745036 0.000000 7.005574\nV Cr Ni P O\n3 2 1 6 24\ndirect\n0.354989 0.354989 0.354989 V\n0.142956 0.142956 0.142956 V\n0.643965 0.643965 0.643965 V\n0.998585 0.998585 0.998585 Cr\n0.498892 0.498892 0.498892 Cr\n0.856217 0.856217 0.856217 Ni\n0.454508 0.751999 0.044269 P\n0.751999 0.044269 0.454508 P\n0.044269 0.454508 0.751999 P\n0.955822 0.545557 0.249723 P\n0.249723 0.955822 0.545557 P\n0.545557 0.249723 0.955822 P\n0.683420 0.886269 0.495931 O\n0.886269 0.495931 0.683420 O\n0.495931 0.683420 0.886269 O\n0.250299 0.907730 0.058011 O\n0.604292 0.817620 0.015459 O\n0.430136 0.589394 0.245883 O\n0.907730 0.058011 0.250299 O\n0.589394 0.245883 0.430136 O\n0.995328 0.389904 0.182997 O\n0.245883 0.430136 0.589394 O\n0.948615 0.745041 0.095408 O\n0.182997 0.995328 0.389904 O\n0.817620 0.015459 0.604292 O\n0.058011 0.250299 0.907730 O\n0.756009 0.560429 0.410524 O\n0.015459 0.604292 0.817620 O\n0.410524 0.756009 0.560429 O\n0.095408 0.948615 0.745041 O\n0.560429 0.410524 0.756009 O\n0.389904 0.182997 0.995328 O\n0.745041 0.095408 0.948615 O\n0.494367 0.326957 0.112496 O\n0.112496 0.494367 0.326957 O\n0.326957 0.112496 0.494367 O\n",
"nsites": 36,
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"elements": [
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"formula_full": "V3 Cr2 Ni1 P6 O24",
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"spacegroup": 146
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{
"id": "mp-570039",
"created_at": "2022-09-04T14:46:01.359857Z",
"structure_string": "La12 Fe2 I17\n1.0\n9.945464 0.000000 0.000000\n4.672177 11.049013 0.000000\n3.124590 2.330514 11.562446\nLa Fe I\n12 2 17\ndirect\n0.452507 0.479268 0.328613 La\n0.561099 0.667624 0.001099 La\n0.291089 0.000108 0.087735 La\n0.842365 0.283958 0.846749 La\n0.422295 0.238676 0.729685 La\n0.708911 0.999892 0.912265 La\n0.547493 0.520732 0.671387 La\n0.438901 0.332376 0.998901 La\n0.577705 0.761324 0.270315 La\n0.828951 0.184971 0.576604 La\n0.171049 0.815029 0.423396 La\n0.157635 0.716042 0.153251 La\n0.365530 0.734133 0.214846 Fe\n0.634470 0.265867 0.785154 Fe\n0.055528 0.107107 0.318152 I\n0.458580 0.942021 0.825494 I\n0.430545 0.824348 0.530532 I\n0.569455 0.175652 0.469468 I\n0.854338 0.696247 0.049080 I\n0.212408 0.417588 0.247571 I\n0.695964 0.362249 0.108372 I\n0.541420 0.057979 0.174506 I\n0.747761 0.473738 0.413318 I\n0.887773 0.786223 0.368015 I\n0.944472 0.892893 0.681848 I\n0.145662 0.303753 0.950920 I\n0.304036 0.637751 0.891628 I\n0.000000 0.000000 0.000000 I\n0.112227 0.213777 0.631985 I\n0.787592 0.582412 0.752429 I\n0.252239 0.526262 0.586682 I\n",
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"volume": 1270.568990446762,
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"formula_full": "La12 Fe2 I17",
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"spacegroup": 2
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{
"id": "mp-1042687",
"created_at": "2022-09-04T14:46:01.039882Z",
"structure_string": "Zn1 Cu3 Sb4 O12\n1.0\n-3.909211 3.909211 3.909211\n3.909211 -3.909211 3.909211\n3.909211 3.909211 -3.909211\nZn Cu Sb O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.301632 0.825356 0.126988 O\n0.698368 0.174644 0.873012 O\n0.698368 0.825356 0.523723 O\n0.873012 0.698368 0.174644 O\n0.825356 0.126988 0.301632 O\n0.174644 0.476277 0.301632 O\n0.476277 0.301632 0.174644 O\n0.174644 0.873012 0.698368 O\n0.301632 0.174644 0.476277 O\n0.126988 0.301632 0.825356 O\n0.825356 0.523723 0.698368 O\n0.523723 0.698368 0.825356 O\n",
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"volume": 238.96116547592064,
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"formula_full": "Zn1 Cu3 Sb4 O12",
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{
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"created_at": "2022-09-04T14:46:01.391480Z",
"structure_string": "Eu3 Y1 Mn4 O12\n1.0\n7.717025 0.000000 0.000000\n0.000000 5.421493 0.000000\n0.000000 0.055847 5.636099\nEu Y Mn O\n3 1 4 12\ndirect\n0.000000 0.011707 0.947899 Eu\n0.500000 0.510336 0.550463 Eu\n0.500000 0.986648 0.054233 Eu\n0.000000 0.486007 0.435612 Y\n0.248046 0.998611 0.500587 Mn\n0.750872 0.501217 0.997814 Mn\n0.751954 0.998611 0.500587 Mn\n0.249128 0.501217 0.997814 Mn\n0.201761 0.210317 0.210497 O\n0.800718 0.297114 0.694317 O\n0.709594 0.799677 0.797659 O\n0.287409 0.706232 0.300434 O\n0.290406 0.799677 0.797659 O\n0.712591 0.706232 0.300434 O\n0.798239 0.210317 0.210497 O\n0.199282 0.297114 0.694317 O\n0.000000 0.579719 0.029946 O\n0.000000 0.899597 0.519660 O\n0.500000 0.420704 0.979118 O\n0.500000 0.078946 0.480451 O\n",
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{
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"elements": [
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],
"chemical_system": "C-Fe-Tm",
"density": 8.529168552467159,
"density_atomic": 0.07715635545201222,
"volume": 881.3272685267377,
"volume_molar": 7.80511303925637,
"formula_full": "Tm8 Fe56 C4",
"formula_reduced": "Tm2Fe14C",
"formula_anonymous": "AB2C14",
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -552.80661433,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:19.097000Z",
"spacegroup": 136
},
{
"id": "mp-494",
"created_at": "2022-09-04T14:46:00.880732Z",
"structure_string": "Ge2 Mo6\n1.0\n4.971812 0.000000 0.000000\n0.000000 4.971812 0.000000\n0.000000 0.000000 4.971812\nGe Mo\n2 6\ndirect\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.250000 0.000000 0.500000 Mo\n0.750000 0.000000 0.500000 Mo\n0.000000 0.500000 0.250000 Mo\n0.000000 0.500000 0.750000 Mo\n0.500000 0.750000 0.000000 Mo\n0.500000 0.250000 0.000000 Mo\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Ge-Mo",
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"volume": 122.89779605300846,
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"energy_uncorrected": -75.51854952,
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"updated_at": "2021-11-28T01:37:19.747000Z",
"spacegroup": 223
},
{
"id": "mp-1346055",
"created_at": "2022-09-04T14:46:00.861334Z",
"structure_string": "Al2 Cu6 Se12\n1.0\n-2.670944 2.670944 15.577795\n2.670944 -2.670944 15.577795\n2.670944 2.670944 -15.577795\nAl Cu Se\n2 6 12\ndirect\n0.750000 0.250000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.915736 0.415736 0.500000 Cu\n0.584264 0.084264 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.834264 0.834264 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.165736 0.165736 0.000000 Cu\n0.138794 0.625000 0.013794 Se\n0.821856 0.325684 0.053581 Se\n0.477897 0.924316 0.996172 Se\n0.674316 0.727897 0.496172 Se\n0.375000 0.388794 0.513794 Se\n0.075684 0.071856 0.553581 Se\n0.231725 0.178144 0.503828 Se\n0.875000 0.861206 0.486206 Se\n0.518275 0.522103 0.446419 Se\n0.611206 0.125000 0.986206 Se\n0.272103 0.768275 0.946419 Se\n0.928144 0.481725 0.003828 Se\n",
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"updated_at": "2021-11-28T01:37:15.372000Z",
"spacegroup": 122
}
]
}