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{
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{
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{
"id": "mp-1181400",
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"structure_string": "Fe3 P2 O16\n1.0\n5.720860 5.443129 0.000000\n-5.720860 5.443129 0.000000\n0.000000 1.708213 4.443989\nFe P O\n3 2 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.629366 0.370634 0.000000 Fe\n0.370634 0.629366 0.000000 Fe\n0.327414 0.327414 0.675175 P\n0.672586 0.672586 0.324825 P\n0.178656 0.178656 0.738993 O\n0.821344 0.821344 0.261007 O\n0.394071 0.394071 0.315371 O\n0.605929 0.605929 0.684629 O\n0.256259 0.479028 0.804937 O\n0.479028 0.256259 0.804937 O\n0.743741 0.520972 0.195063 O\n0.520972 0.743741 0.195063 O\n0.887329 0.181909 0.228747 O\n0.181909 0.887329 0.228747 O\n0.112671 0.818091 0.771253 O\n0.818091 0.112671 0.771253 O\n0.162448 0.717075 0.275968 O\n0.717075 0.162448 0.275968 O\n0.837552 0.282925 0.724032 O\n0.282925 0.837552 0.724032 O\n",
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{
"id": "mp-1227263",
"created_at": "2022-09-04T14:41:22.673451Z",
"structure_string": "Ca1 Mn3 Cu3 Ru1 O12\n1.0\n3.695781 -3.701253 -3.694607\n-3.761442 -3.734528 -3.727010\n-3.728195 3.733592 -3.759347\nCa Mn Cu Ru O\n1 3 3 1 12\ndirect\n0.000000 0.000004 0.999996 Ca\n0.499993 0.499976 0.500010 Mn\n0.000005 0.999995 0.499999 Mn\n0.999996 0.500007 0.000005 Mn\n0.999996 0.499997 0.500002 Cu\n0.500007 0.999996 0.500002 Cu\n0.500000 0.500003 0.999998 Cu\n0.499996 0.000004 0.000003 Ru\n0.827406 0.698355 0.139671 O\n0.172589 0.301657 0.860327 O\n0.526234 0.161290 0.698995 O\n0.473764 0.838704 0.301006 O\n0.311593 0.860447 0.837930 O\n0.688408 0.139556 0.162068 O\n0.180700 0.680389 0.485734 O\n0.819309 0.319608 0.514262 O\n0.860998 0.834497 0.679959 O\n0.139007 0.165506 0.320037 O\n0.304815 0.514604 0.165849 O\n0.695183 0.485403 0.834148 O\n",
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{
"id": "mp-26269",
"created_at": "2022-09-04T14:45:53.239033Z",
"structure_string": "Li2 Fe2 P8 O24\n1.0\n4.216509 8.903882 0.000000\n-4.216509 8.903882 0.000000\n0.000000 9.792173 5.920090\nLi Fe P O\n2 2 8 24\ndirect\n0.717229 0.282771 0.750000 Li\n0.282771 0.717229 0.250000 Li\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.798112 0.768084 0.961663 P\n0.231916 0.201888 0.538337 P\n0.498725 0.013256 0.683527 P\n0.768084 0.798112 0.461663 P\n0.201888 0.231916 0.038337 P\n0.501275 0.986744 0.316473 P\n0.986744 0.501275 0.816473 P\n0.013256 0.498725 0.183527 P\n0.985548 0.693824 0.981042 O\n0.459571 0.805266 0.385245 O\n0.540429 0.194734 0.614755 O\n0.613199 0.622655 0.694594 O\n0.693824 0.985548 0.481042 O\n0.001310 0.745099 0.346997 O\n0.797431 0.468008 0.403701 O\n0.622655 0.613199 0.194594 O\n0.712678 0.924477 0.293591 O\n0.254901 0.998690 0.153003 O\n0.075523 0.287322 0.206409 O\n0.014452 0.306176 0.018958 O\n0.194734 0.540429 0.114755 O\n0.531992 0.202569 0.096299 O\n0.306176 0.014452 0.518958 O\n0.805266 0.459571 0.885245 O\n0.468008 0.797431 0.903701 O\n0.924477 0.712678 0.793591 O\n0.745099 0.001310 0.846997 O\n0.287322 0.075523 0.706409 O\n0.377345 0.386801 0.805406 O\n0.202569 0.531992 0.596299 O\n0.998690 0.254901 0.653003 O\n0.386801 0.377345 0.305406 O\n",
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{
"id": "mp-1222262",
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"structure_string": "Mg1 Mn2 Zn2 O12\n1.0\n-0.227211 0.000000 -5.153456\n0.000000 -6.185132 0.000000\n-7.575262 -3.092566 1.105940\nMg Mn Zn O\n1 2 2 12\ndirect\n0.500000 0.236726 0.000000 Mg\n0.000000 0.953438 0.000000 Mn\n0.500000 0.726502 0.000000 Mn\n0.086849 0.426357 0.210350 Zn\n0.913151 0.636707 0.789650 Zn\n0.069325 0.293288 0.918270 O\n0.157766 0.824055 0.858670 O\n0.842234 0.682725 0.141330 O\n0.930675 0.211558 0.081730 O\n0.034900 0.260238 0.504320 O\n0.965100 0.764558 0.495680 O\n0.426982 0.416491 0.157450 O\n0.573018 0.573941 0.842550 O\n0.340910 0.899281 0.122257 O\n0.659090 0.021539 0.877743 O\n0.188527 0.744319 0.455958 O\n0.811473 0.200277 0.544042 O\n",
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{
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"structure_string": "Ca8 Ga6 Fe2 O20\n1.0\n5.444058 0.000000 0.000000\n0.000000 5.667966 0.000000\n0.000000 5.667254 14.806922\nCa Ga Fe O\n8 6 2 20\ndirect\n0.020960 0.635168 0.891598 Ca\n0.520960 0.364832 0.608402 Ca\n0.979800 0.081374 0.391468 Ca\n0.479800 0.918626 0.108532 Ca\n0.979040 0.364832 0.108402 Ca\n0.479040 0.635168 0.391598 Ca\n0.020200 0.918626 0.608532 Ca\n0.520200 0.081374 0.891468 Ca\n0.552082 0.680444 0.750191 Ga\n0.052082 0.319556 0.749809 Ga\n0.447918 0.319556 0.249809 Ga\n0.947918 0.680444 0.250191 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.233563 0.713438 0.015707 O\n0.733563 0.286562 0.484293 O\n0.769614 0.750772 0.515618 O\n0.269614 0.249228 0.984382 O\n0.766437 0.286562 0.984293 O\n0.266437 0.713438 0.515707 O\n0.230386 0.249228 0.484382 O\n0.730386 0.750772 0.015618 O\n0.900545 0.624522 0.750043 O\n0.400545 0.375478 0.749957 O\n0.099455 0.375478 0.249957 O\n0.599455 0.624522 0.250043 O\n0.472122 0.717203 0.857733 O\n0.972122 0.282797 0.642267 O\n0.527108 0.068393 0.358075 O\n0.027108 0.931607 0.141925 O\n0.527878 0.282797 0.142267 O\n0.027878 0.717203 0.357733 O\n0.472892 0.931607 0.641925 O\n0.972892 0.068393 0.858075 O\n",
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{
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{
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{
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"structure_string": "Ho2 Mg2 Cr4 O12\n1.0\n5.156834 0.000000 0.000000\n0.000000 5.401302 0.000000\n0.000000 0.000000 7.536899\nHo Mg Cr O\n2 2 4 12\ndirect\n0.014486 0.682124 0.000000 Ho\n0.514486 0.317876 0.500000 Ho\n0.486766 0.194689 0.000000 Mg\n0.986766 0.805311 0.500000 Mg\n0.999393 0.244428 0.749932 Cr\n0.999393 0.244428 0.250068 Cr\n0.499394 0.755572 0.249932 Cr\n0.499394 0.755572 0.750068 Cr\n0.108786 0.189513 0.500000 O\n0.199792 0.944935 0.810870 O\n0.199792 0.944935 0.189130 O\n0.321603 0.443168 0.809834 O\n0.321603 0.443168 0.190166 O\n0.373042 0.711746 0.500000 O\n0.608786 0.810487 0.000000 O\n0.699792 0.055065 0.310870 O\n0.699792 0.055065 0.689130 O\n0.821603 0.556832 0.690166 O\n0.821603 0.556832 0.309834 O\n0.873042 0.288254 0.000000 O\n",
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"elements": [
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],
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"formula_full": "Ho2 Mg2 Cr4 O12",
"formula_reduced": "HoMgCr2O6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:16.233000Z",
"spacegroup": 31
},
{
"id": "mp-24752",
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"structure_string": "Mg1 Fe2 P2 H18 O18\n1.0\n5.396307 0.000000 0.000000\n-2.614220 6.791723 0.000000\n-2.031573 -2.258778 9.879697\nMg Fe P H O\n1 2 2 18 18\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.980739 0.072899 0.326794 P\n0.019261 0.927101 0.673206 P\n0.904082 0.425779 0.733510 H\n0.095918 0.574221 0.266490 H\n0.077446 0.648601 0.817306 H\n0.922554 0.351399 0.182694 H\n0.537995 0.012758 0.121068 H\n0.685976 0.038670 0.796178 H\n0.165170 0.386131 0.945403 H\n0.834830 0.613869 0.054597 H\n0.322469 0.401698 0.094807 H\n0.677531 0.598302 0.905193 H\n0.692105 0.512609 0.268267 H\n0.307895 0.487391 0.731733 H\n0.610026 0.696185 0.315957 H\n0.389974 0.303815 0.684043 H\n0.843618 0.324491 0.482301 H\n0.156382 0.675509 0.517699 H\n0.462005 0.987242 0.878932 H\n0.314024 0.961330 0.203822 H\n0.233571 0.310212 0.005463 O\n0.661788 0.029654 0.888277 O\n0.338212 0.970346 0.111723 O\n0.926542 0.490812 0.195401 O\n0.073458 0.509188 0.804599 O\n0.454880 0.455367 0.697801 O\n0.668002 0.298330 0.507669 O\n0.331998 0.701670 0.492331 O\n0.712253 0.947993 0.364148 O\n0.287747 0.052007 0.635852 O\n0.095044 0.905160 0.821242 O\n0.904956 0.094840 0.178758 O\n0.883607 0.713965 0.576040 O\n0.116393 0.286035 0.423960 O\n0.820962 0.038410 0.658835 O\n0.179038 0.961590 0.341165 O\n0.766429 0.689788 0.994537 O\n0.545120 0.544633 0.302199 O\n",
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"elements": [
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"O"
],
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"density": 2.31165867952544,
"density_atomic": 0.11323055012494138,
"volume": 362.09309196819754,
"volume_molar": 5.3184769952588065,
"formula_full": "Mg1 Fe2 P2 H18 O18",
"formula_reduced": "MgFe2P2(HO)18",
"formula_anonymous": "AB2C2D18E18",
"energy": -248.43990773000004,
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"updated_at": "2021-11-28T01:36:56.769000Z",
"spacegroup": 2
},
{
"id": "mp-1197828",
"created_at": "2022-09-04T14:48:01.847320Z",
"structure_string": "Cs4 Mn2 H24 S4 O28\n1.0\n13.134248 0.000000 0.000000\n0.000000 6.478936 0.000000\n0.000000 2.759643 9.087856\nCs Mn H S O\n4 2 24 4 28\ndirect\n0.142637 0.646496 0.629769 Cs\n0.642637 0.353504 0.870231 Cs\n0.857363 0.353504 0.370231 Cs\n0.357363 0.646496 0.129769 Cs\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.396715 0.686475 0.715868 H\n0.896715 0.313525 0.784132 H\n0.603285 0.313525 0.284132 H\n0.103285 0.686475 0.215868 H\n0.367184 0.916907 0.741094 H\n0.867184 0.083093 0.758906 H\n0.632816 0.083093 0.258906 H\n0.132816 0.916907 0.241094 H\n0.400366 0.074623 0.224859 H\n0.900366 0.925377 0.275141 H\n0.599634 0.925377 0.775141 H\n0.099634 0.074623 0.724859 H\n0.314912 0.016138 0.348221 H\n0.814912 0.983862 0.151779 H\n0.685088 0.983862 0.651779 H\n0.185088 0.016138 0.848221 H\n0.562974 0.654071 0.410979 H\n0.062974 0.345929 0.089021 H\n0.437026 0.345929 0.589021 H\n0.937026 0.654071 0.910979 H\n0.644753 0.679549 0.526100 H\n0.144753 0.320451 0.973900 H\n0.355247 0.320451 0.473900 H\n0.855247 0.679549 0.026100 H\n0.353824 0.261024 0.897152 S\n0.853824 0.738976 0.602848 S\n0.646176 0.738976 0.102848 S\n0.146176 0.261024 0.397152 S\n0.264341 0.391610 0.917904 O\n0.764341 0.608390 0.582096 O\n0.735659 0.608390 0.082096 O\n0.235659 0.391610 0.417904 O\n0.417797 0.201273 0.032257 O\n0.917797 0.798727 0.467743 O\n0.582203 0.798727 0.967743 O\n0.082203 0.201273 0.532257 O\n0.415916 0.394920 0.770790 O\n0.915916 0.605080 0.729210 O\n0.584084 0.605080 0.229210 O\n0.084084 0.394920 0.270790 O\n0.316729 0.060915 0.862692 O\n0.816729 0.939085 0.637308 O\n0.683271 0.939085 0.137308 O\n0.183271 0.060915 0.362692 O\n0.384859 0.842506 0.666742 O\n0.884859 0.157494 0.833258 O\n0.615141 0.157494 0.333258 O\n0.115141 0.842506 0.166742 O\n0.387145 0.987344 0.327946 O\n0.887145 0.012656 0.172054 O\n0.612855 0.012656 0.672054 O\n0.112855 0.987344 0.827946 O\n0.570163 0.692537 0.503769 O\n0.070163 0.307463 0.996231 O\n0.429837 0.307463 0.496231 O\n0.929837 0.692537 0.003769 O\n",
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"elements": [
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],
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"volume": 773.3397597776465,
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"formula_full": "Cs4 Mn2 H24 S4 O28",
"formula_reduced": "Cs2MnH12(SO7)2",
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"energy": -361.15616073,
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"updated_at": "2021-11-28T01:38:22.939000Z",
"spacegroup": 14
}
]
}