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{
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{
"id": "mp-704504",
"created_at": "2022-09-04T14:40:43.361852Z",
"structure_string": "Yb4 Mn8 O20\n1.0\n5.846178 0.000000 0.000000\n0.000000 7.060213 0.000000\n0.000000 0.000000 8.462259\nYb Mn O\n4 8 20\ndirect\n0.000000 0.372765 0.670051 Yb\n0.000000 0.627235 0.329949 Yb\n0.000000 0.127235 0.170051 Yb\n0.000000 0.872765 0.829949 Yb\n0.754291 0.000000 0.500000 Mn\n0.754291 0.500000 0.000000 Mn\n0.500000 0.591093 0.652673 Mn\n0.245709 0.000000 0.500000 Mn\n0.500000 0.908907 0.152673 Mn\n0.245709 0.500000 0.000000 Mn\n0.500000 0.091093 0.847327 Mn\n0.500000 0.408907 0.347327 Mn\n0.247530 0.388940 0.206371 O\n0.287382 0.500000 0.500000 O\n0.500000 0.653366 0.087265 O\n0.000000 0.165030 0.444575 O\n0.000000 0.334970 0.944575 O\n0.752470 0.388940 0.206371 O\n0.712618 0.000000 0.000000 O\n0.247530 0.611060 0.793629 O\n0.000000 0.834970 0.555425 O\n0.712618 0.500000 0.500000 O\n0.752470 0.611060 0.793629 O\n0.287382 0.000000 0.000000 O\n0.752470 0.888940 0.293629 O\n0.247530 0.888940 0.293629 O\n0.500000 0.346634 0.912735 O\n0.752470 0.111060 0.706371 O\n0.000000 0.665030 0.055425 O\n0.247530 0.111060 0.706371 O\n0.500000 0.846634 0.587265 O\n0.500000 0.153366 0.412735 O\n",
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"formula_full": "Yb4 Mn8 O20",
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"updated_at": "2021-11-28T01:35:05.014000Z",
"spacegroup": 55
},
{
"id": "mp-29605",
"created_at": "2022-09-04T14:44:22.348775Z",
"structure_string": "Sr4 Pr8 O16\n1.0\n3.617360 0.000000 0.000000\n0.000000 10.423667 0.000000\n0.000000 0.000000 12.469500\nSr Pr O\n4 8 16\ndirect\n0.250000 0.251820 0.145711 Sr\n0.750000 0.748180 0.854289 Sr\n0.750000 0.248180 0.645711 Sr\n0.250000 0.751820 0.354289 Sr\n0.250000 0.428735 0.884265 Pr\n0.750000 0.571265 0.115735 Pr\n0.750000 0.071265 0.384265 Pr\n0.250000 0.928735 0.615735 Pr\n0.250000 0.911616 0.110369 Pr\n0.750000 0.088384 0.889631 Pr\n0.750000 0.588384 0.610369 Pr\n0.250000 0.411616 0.389631 Pr\n0.250000 0.429446 0.582661 O\n0.750000 0.570554 0.417339 O\n0.750000 0.070554 0.082661 O\n0.250000 0.929446 0.917339 O\n0.250000 0.496171 0.212673 O\n0.750000 0.503829 0.787327 O\n0.750000 0.003829 0.712673 O\n0.250000 0.996171 0.287327 O\n0.250000 0.136864 0.516218 O\n0.750000 0.863136 0.483782 O\n0.750000 0.363136 0.016218 O\n0.250000 0.636864 0.983782 O\n0.250000 0.718320 0.686771 O\n0.750000 0.281680 0.313229 O\n0.750000 0.781680 0.186771 O\n0.250000 0.218320 0.813229 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"chemical_system": "O-Pr-Sr",
"density": 6.123076172662487,
"density_atomic": 0.059552052061813736,
"volume": 470.1769129791969,
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"formula_full": "Sr4 Pr8 O16",
"formula_reduced": "SrPr2O4",
"formula_anonymous": "AB2C4",
"energy": -222.19695108,
"energy_per_atom": -7.935605395714285,
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"updated_at": "2021-11-28T01:36:34.316000Z",
"spacegroup": 62
},
{
"id": "mp-1227136",
"created_at": "2022-09-04T14:44:11.926542Z",
"structure_string": "Ca4 Zn1 Fe3 Si8 O24\n1.0\n9.133898 0.000000 0.000000\n0.000000 5.315704 0.000000\n0.000000 2.628040 9.616712\nCa Zn Fe Si O\n4 1 3 8 24\ndirect\n0.201167 0.500000 0.500000 Ca\n0.700916 0.500000 0.000000 Ca\n0.799361 0.000000 0.500000 Ca\n0.299054 0.000000 0.000000 Ca\n0.593902 0.500000 0.500000 Zn\n0.093078 0.500000 0.000000 Fe\n0.406716 0.000000 0.500000 Fe\n0.906890 0.000000 0.000000 Fe\n0.907412 0.518207 0.287451 Si\n0.407877 0.518199 0.787163 Si\n0.907412 0.481793 0.712549 Si\n0.407877 0.481801 0.212837 Si\n0.092178 0.981752 0.712786 Si\n0.592281 0.981369 0.212884 Si\n0.092178 0.018248 0.287214 Si\n0.592281 0.018631 0.787116 Si\n0.980767 0.756300 0.349685 O\n0.480927 0.756584 0.849507 O\n0.980767 0.243700 0.650315 O\n0.480927 0.243416 0.150493 O\n0.019086 0.743650 0.650308 O\n0.519177 0.743697 0.150340 O\n0.019086 0.256350 0.349692 O\n0.519177 0.256303 0.849660 O\n0.909680 0.599590 0.119274 O\n0.410505 0.599558 0.618626 O\n0.909680 0.400410 0.880726 O\n0.410505 0.400442 0.381374 O\n0.090332 0.900521 0.880850 O\n0.590031 0.898273 0.381933 O\n0.090332 0.099479 0.119150 O\n0.590031 0.101727 0.618067 O\n0.753620 0.425862 0.362741 O\n0.254641 0.426592 0.862444 O\n0.753620 0.574138 0.637259 O\n0.254641 0.573408 0.137556 O\n0.245580 0.073733 0.637212 O\n0.745365 0.073359 0.137659 O\n0.245580 0.926267 0.362788 O\n0.745365 0.926641 0.862341 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ca-Fe-O-Si-Zn",
"density": 3.5632066779950113,
"density_atomic": 0.08566756724959787,
"volume": 466.92116146426184,
"volume_molar": 7.029662395401181,
"formula_full": "Ca4 Zn1 Fe3 Si8 O24",
"formula_reduced": "Ca4ZnFe3(SiO3)8",
"formula_anonymous": "AB3C4D8E24",
"energy": -317.42477866,
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"updated_at": "2021-11-28T01:36:31.341000Z",
"spacegroup": 3
},
{
"id": "mp-774936",
"created_at": "2022-09-04T14:44:02.539554Z",
"structure_string": "Ti3 Cu1 Ni2 P6 O24\n1.0\n7.285635 -4.312172 0.000000\n7.285635 4.312172 0.000000\n4.733376 0.000000 7.019292\nTi Cu Ni P O\n3 1 2 6 24\ndirect\n0.142263 0.142263 0.142263 Ti\n0.355002 0.355002 0.355002 Ti\n0.644939 0.644939 0.644939 Ti\n0.855444 0.855444 0.855444 Cu\n0.997164 0.997164 0.997164 Ni\n0.498643 0.498643 0.498643 Ni\n0.545572 0.250411 0.953055 P\n0.953055 0.545572 0.250411 P\n0.250411 0.953055 0.545572 P\n0.752248 0.047754 0.455374 P\n0.047754 0.455374 0.752248 P\n0.455374 0.752248 0.047754 P\n0.330538 0.111065 0.486307 O\n0.486307 0.330538 0.111065 O\n0.908937 0.058568 0.254081 O\n0.111065 0.486307 0.330538 O\n0.818713 0.017638 0.605541 O\n0.589437 0.245258 0.430980 O\n0.058568 0.254081 0.908937 O\n0.245258 0.430980 0.589437 O\n0.381774 0.182177 0.002342 O\n0.430980 0.589437 0.245258 O\n0.739950 0.096964 0.947163 O\n0.002342 0.381774 0.182177 O\n0.017638 0.605541 0.818713 O\n0.254081 0.908937 0.058568 O\n0.553679 0.412727 0.756637 O\n0.605541 0.818713 0.017638 O\n0.756637 0.553679 0.412727 O\n0.947163 0.739950 0.096964 O\n0.412727 0.756637 0.553679 O\n0.182177 0.002342 0.381774 O\n0.882402 0.505246 0.684008 O\n0.096964 0.947163 0.739950 O\n0.505246 0.684008 0.882402 O\n0.684008 0.882402 0.505246 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.3672520981930325,
"density_atomic": 0.08162359347299397,
"volume": 441.04894759271997,
"volume_molar": 7.377941234592287,
"formula_full": "Ti3 Cu1 Ni2 P6 O24",
"formula_reduced": "Ti3CuNi2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -285.68269897,
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"spacegroup": 146
},
{
"id": "mp-757262",
"created_at": "2022-09-04T14:44:50.920099Z",
"structure_string": "Li4 Mn2 V4 P6 O24\n1.0\n4.473473 7.386101 0.000000\n-4.473473 7.386101 0.000000\n0.000000 4.529661 7.258554\nLi Mn V P O\n4 2 4 6 24\ndirect\n0.858767 0.141233 0.000000 Li\n0.152831 0.847169 0.500000 Li\n0.751601 0.652481 0.097203 Li\n0.347519 0.248399 0.902797 Li\n0.000018 0.507673 0.737154 Mn\n0.492327 0.999982 0.262846 Mn\n0.854420 0.355499 0.604510 V\n0.644501 0.145580 0.395490 V\n0.351610 0.848770 0.102775 V\n0.151230 0.648390 0.897225 V\n0.252165 0.057429 0.691004 P\n0.942571 0.747835 0.308996 P\n0.558109 0.441891 0.000000 P\n0.458451 0.541549 0.500000 P\n0.041247 0.248296 0.200049 P\n0.751704 0.958753 0.799951 P\n0.690481 0.014654 0.635537 O\n0.500325 0.391324 0.425471 O\n0.086179 0.244420 0.682569 O\n0.893873 0.183878 0.216817 O\n0.195658 0.902596 0.713093 O\n0.406303 0.082417 0.500566 O\n0.917583 0.593697 0.499434 O\n0.755580 0.913821 0.317431 O\n0.608676 0.499675 0.574529 O\n0.584377 0.246034 0.151625 O\n0.263342 0.561487 0.649537 O\n0.985346 0.309519 0.364463 O\n0.969089 0.690005 0.151247 O\n0.753966 0.415623 0.848375 O\n0.438513 0.736658 0.350463 O\n0.404081 0.466509 0.940627 O\n0.235726 0.096019 0.188355 O\n0.066522 0.402682 0.009015 O\n0.597318 0.933478 0.990985 O\n0.816122 0.106127 0.783183 O\n0.097404 0.804342 0.286907 O\n0.903981 0.764274 0.811645 O\n0.533491 0.595919 0.059373 O\n0.309995 0.030911 0.848753 O\n",
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"formula_full": "Li4 Mn2 V4 P6 O24",
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{
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"structure_string": "Rb1 Gd1 S2\n1.0\n7.773310 -2.066921 0.000000\n7.773310 2.066921 0.000000\n7.223716 0.000000 3.537574\nRb Gd S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Gd\n0.769097 0.769097 0.769097 S\n0.230903 0.230903 0.230903 S\n",
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"formula_full": "Rb1 Gd1 S2",
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"formula_anonymous": "ABC2",
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{
"id": "mp-1216836",
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"structure_string": "V20 As11\n1.0\n2.427234 -6.663724 0.000000\n2.427234 6.663724 0.000000\n0.000000 0.000000 13.360442\nV As\n20 11\ndirect\n0.750128 0.251542 0.247337 V\n0.251542 0.750128 0.752663 V\n0.249872 0.748458 0.247337 V\n0.748458 0.249872 0.752663 V\n0.829059 0.679360 0.347089 V\n0.309544 0.159654 0.852210 V\n0.159654 0.309544 0.147790 V\n0.679360 0.829059 0.652911 V\n0.617315 0.912881 0.073036 V\n0.095944 0.401376 0.576052 V\n0.401376 0.095944 0.423948 V\n0.912881 0.617315 0.926964 V\n0.382685 0.087119 0.073036 V\n0.904056 0.598624 0.576052 V\n0.598624 0.904056 0.423948 V\n0.087119 0.382685 0.926964 V\n0.170941 0.320640 0.347089 V\n0.690456 0.840346 0.852210 V\n0.840346 0.690456 0.147790 V\n0.320640 0.170941 0.652911 V\n0.000000 0.500000 0.083060 As\n0.500000 0.000000 0.586299 As\n0.000000 0.500000 0.413701 As\n0.500000 0.000000 0.916940 As\n0.332406 0.162935 0.247494 As\n0.837065 0.667594 0.752506 As\n0.667594 0.837065 0.247494 As\n0.162935 0.332406 0.752506 As\n0.500000 0.500000 0.500000 As\n0.500000 0.500000 0.000000 As\n0.000000 0.000000 0.500000 As\n",
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{
"id": "mp-12317",
"created_at": "2022-09-04T14:39:46.859026Z",
"structure_string": "Sr1 C1 N2\n1.0\n5.191397 -2.003685 0.000000\n5.191397 2.003685 0.000000\n4.418050 0.000000 3.383222\nSr C N\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 C\n0.918374 0.918374 0.918374 N\n0.081626 0.081626 0.081626 N\n",
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"updated_at": "2021-11-28T01:34:44.161000Z",
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{
"id": "mp-1188712",
"created_at": "2022-09-04T14:45:10.240352Z",
"structure_string": "Ti6 Ge6 Ru6\n1.0\n-3.308157 3.621416 5.728933\n3.308157 -3.621416 5.728933\n3.308157 3.621416 -5.728933\nTi Ge Ru\n6 6 6\ndirect\n0.554827 0.103814 0.048986 Ti\n0.445173 0.494159 0.548986 Ti\n0.972694 0.493558 0.020865 Ti\n0.027306 0.048171 0.520865 Ti\n0.751561 0.917470 0.665910 Ti\n0.248439 0.914349 0.165910 Ti\n0.781817 0.537397 0.255581 Ge\n0.218183 0.473764 0.755581 Ge\n0.336317 0.827527 0.498975 Ge\n0.663683 0.162658 0.491209 Ge\n0.828551 0.827527 0.991209 Ge\n0.171449 0.162658 0.998975 Ge\n0.500000 0.243877 0.743877 Ru\n0.000000 0.243877 0.243877 Ru\n0.165239 0.749656 0.661180 Ru\n0.834761 0.495941 0.584418 Ru\n0.588476 0.749656 0.084418 Ru\n0.411524 0.495941 0.161180 Ru\n",
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"formula_full": "Ti6 Ge6 Ru6",
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{
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{
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}
]
}