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{
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{
"id": "mp-19935",
"created_at": "2022-09-04T14:40:35.528501Z",
"structure_string": "Er4 Fe4 O12\n1.0\n5.295203 0.000000 0.000000\n0.000000 5.629664 0.000000\n0.000000 0.000000 7.685704\nEr Fe O\n4 4 12\ndirect\n0.020338 0.928872 0.750000 Er\n0.520338 0.571128 0.250000 Er\n0.479662 0.428872 0.750000 Er\n0.979662 0.071128 0.250000 Er\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.689586 0.307562 0.437933 O\n0.189586 0.192438 0.562067 O\n0.810414 0.807562 0.062067 O\n0.310414 0.692438 0.937933 O\n0.310414 0.692438 0.562067 O\n0.810414 0.807562 0.437933 O\n0.189586 0.192438 0.937933 O\n0.689586 0.307562 0.062067 O\n0.121770 0.453645 0.250000 O\n0.621770 0.046355 0.750000 O\n0.378230 0.953645 0.250000 O\n0.878230 0.546355 0.750000 O\n",
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"volume": 229.11247868871757,
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"formula_full": "Er4 Fe4 O12",
"formula_reduced": "ErFeO3",
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"updated_at": "2021-11-28T01:34:52.955000Z",
"spacegroup": 62
},
{
"id": "mp-1212888",
"created_at": "2022-09-04T14:40:23.273914Z",
"structure_string": "Dy8 Pt2\n1.0\n-5.485939 -5.485939 0.000000\n-5.485939 0.000000 -5.485939\n0.000000 -5.485939 -5.485939\nDy Pt\n8 2\ndirect\n0.610627 0.610627 0.610627 Dy\n0.168120 0.610627 0.610627 Dy\n0.610627 0.168120 0.610627 Dy\n0.581880 0.139373 0.139373 Dy\n0.139373 0.139373 0.139373 Dy\n0.610627 0.610627 0.168120 Dy\n0.139373 0.581880 0.139373 Dy\n0.139373 0.139373 0.581880 Dy\n0.000000 0.000000 0.000000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 10,
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"elements": [
"Dy",
"Pt"
],
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"density": 8.499552368203133,
"density_atomic": 0.030284268058559403,
"volume": 330.20444742674397,
"volume_molar": 19.88537661981872,
"formula_full": "Dy8 Pt2",
"formula_reduced": "Dy4Pt",
"formula_anonymous": "AB4",
"energy": -49.28049809,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.955000Z",
"spacegroup": 227
},
{
"id": "mp-1225650",
"created_at": "2022-09-04T14:40:34.858035Z",
"structure_string": "Er4 Zr3 O12\n1.0\n4.877588 2.775400 3.030579\n-4.887141 2.821450 3.003480\n0.035050 -5.693885 3.106639\nEr Zr O\n4 3 12\ndirect\n0.389439 0.698606 0.863051 Er\n0.692117 0.861898 0.390635 Er\n0.610561 0.301394 0.136949 Er\n0.307883 0.138102 0.609365 Er\n0.000000 0.000000 0.000000 Zr\n0.853974 0.393260 0.679186 Zr\n0.146026 0.606740 0.320814 Zr\n0.037068 0.677555 0.898644 O\n0.683567 0.928550 0.059005 O\n0.921235 0.077530 0.689036 O\n0.962932 0.322445 0.101356 O\n0.316433 0.071450 0.940995 O\n0.078765 0.922470 0.310964 O\n0.591762 0.185465 0.436753 O\n0.172615 0.429057 0.571689 O\n0.414488 0.577178 0.179347 O\n0.408238 0.814535 0.563247 O\n0.827385 0.570943 0.428311 O\n0.585512 0.422822 0.820653 O\n",
"nsites": 19,
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"elements": [
"Er",
"Zr",
"O"
],
"chemical_system": "Er-O-Zr",
"density": 7.4584368588843315,
"density_atomic": 0.07520919840336913,
"volume": 252.6286731324723,
"volume_molar": 8.007186471661992,
"formula_full": "Er4 Zr3 O12",
"formula_reduced": "Er4Zr3O12",
"formula_anonymous": "A3B4C12",
"energy": -178.65874171000002,
"energy_per_atom": -9.403091668947368,
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"updated_at": "2021-11-28T01:34:52.956000Z",
"spacegroup": 2
},
{
"id": "mp-761212",
"created_at": "2022-09-04T14:40:19.434926Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.324266 0.000000 0.000000\n-0.016533 9.021615 0.000000\n-2.497681 -4.476353 10.072146\nLi Fe B O\n2 8 8 24\ndirect\n0.398985 0.041582 0.097886 Li\n0.069549 0.408103 0.840619 Li\n0.596790 0.608955 0.874423 Fe\n0.900942 0.898009 0.124454 Fe\n0.157379 0.476416 0.617307 Fe\n0.346387 0.017288 0.371784 Fe\n0.650299 0.980570 0.625987 Fe\n0.848997 0.519756 0.368553 Fe\n0.095958 0.084458 0.867234 Fe\n0.397807 0.398933 0.120871 Fe\n0.355669 0.353294 0.366855 B\n0.113035 0.761864 0.876859 B\n0.856259 0.858350 0.376527 B\n0.597052 0.274496 0.870584 B\n0.148647 0.140434 0.623617 B\n0.395325 0.728448 0.121971 B\n0.648796 0.642250 0.623082 B\n0.890597 0.230780 0.122915 B\n0.881168 0.763663 0.913388 O\n0.531548 0.543216 0.669828 O\n0.763379 0.097668 0.117473 O\n0.442834 0.209169 0.355692 O\n0.142447 0.405603 0.422077 O\n0.206434 0.606385 0.823441 O\n0.718940 0.407894 0.868539 O\n0.976068 0.959420 0.334979 O\n0.307205 0.882704 0.172908 O\n0.363263 0.094962 0.571069 O\n0.069275 0.291584 0.645707 O\n0.603220 0.717607 0.064189 O\n0.368830 0.289175 0.917661 O\n0.636232 0.906922 0.425578 O\n0.696624 0.126347 0.823693 O\n0.026446 0.036695 0.661457 O\n0.280026 0.596149 0.124265 O\n0.783385 0.380860 0.164414 O\n0.861723 0.586425 0.569328 O\n0.557334 0.782414 0.628635 O\n0.947055 0.716057 0.369259 O\n0.248917 0.898997 0.898465 O\n0.471034 0.456319 0.324085 O\n0.131296 0.224034 0.088414 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.1958519621397183,
"density_atomic": 0.0868126960360989,
"volume": 483.80020340037987,
"volume_molar": 6.936935534746948,
"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -337.36975231,
"energy_per_atom": -8.032613150238095,
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"energy_uncorrected": -302.83375231,
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"updated_at": "2021-11-28T01:34:52.956000Z",
"spacegroup": 1
},
{
"id": "mp-24776",
"created_at": "2022-09-04T14:40:31.927916Z",
"structure_string": "Fe4 H72 N12 O72\n1.0\n14.205810 0.000000 0.000000\n0.000000 9.678851 0.000000\n-1.154689 0.000000 10.839385\nFe H N O\n4 72 12 72\ndirect\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.175902 0.974519 0.609081 H\n0.824098 0.474519 0.890919 H\n0.824098 0.025481 0.390919 H\n0.175902 0.525481 0.109081 H\n0.181781 0.085719 0.505907 H\n0.818219 0.585719 0.994093 H\n0.818219 0.914281 0.494093 H\n0.181781 0.414281 0.005907 H\n0.510306 0.429180 0.621989 H\n0.489694 0.929180 0.878011 H\n0.489694 0.570820 0.378011 H\n0.510306 0.070820 0.121989 H\n0.399137 0.431654 0.578502 H\n0.600863 0.931654 0.921498 H\n0.600863 0.568346 0.421498 H\n0.399137 0.068346 0.078502 H\n0.029107 0.110192 0.610297 H\n0.970893 0.610192 0.889703 H\n0.970893 0.889808 0.389703 H\n0.029107 0.389808 0.110297 H\n0.922134 0.073619 0.567442 H\n0.077866 0.573619 0.932558 H\n0.077866 0.926381 0.432558 H\n0.922134 0.426381 0.067442 H\n0.407665 0.424848 0.187170 H\n0.592335 0.924848 0.312830 H\n0.592335 0.575152 0.812830 H\n0.407665 0.075152 0.687170 H\n0.441501 0.291709 0.113368 H\n0.558499 0.791709 0.386632 H\n0.558499 0.708291 0.886632 H\n0.441501 0.208291 0.613368 H\n0.644218 0.351446 0.076539 H\n0.355782 0.851446 0.423461 H\n0.355782 0.648554 0.923461 H\n0.644218 0.148554 0.576539 H\n0.612666 0.315901 0.928636 H\n0.387334 0.815901 0.571364 H\n0.387334 0.684099 0.071364 H\n0.612666 0.184099 0.428636 H\n0.362509 0.379537 0.876824 H\n0.637491 0.879537 0.623176 H\n0.637491 0.620463 0.123176 H\n0.362509 0.120463 0.376824 H\n0.438366 0.407601 0.774317 H\n0.561634 0.907601 0.725683 H\n0.561634 0.592399 0.225683 H\n0.438366 0.092399 0.274317 H\n0.864490 0.426184 0.627756 H\n0.135510 0.926184 0.872244 H\n0.135510 0.573816 0.372244 H\n0.864490 0.073816 0.127756 H\n0.940701 0.297279 0.620080 H\n0.059299 0.797279 0.879920 H\n0.059299 0.702721 0.379920 H\n0.940701 0.202721 0.120080 H\n0.142867 0.347849 0.572964 H\n0.857133 0.847849 0.927036 H\n0.857133 0.652151 0.427036 H\n0.142867 0.152151 0.072964 H\n0.104229 0.305360 0.427392 H\n0.895771 0.805360 0.072608 H\n0.895771 0.694640 0.572608 H\n0.104229 0.194640 0.927392 H\n0.870557 0.357112 0.366761 H\n0.129443 0.857112 0.133239 H\n0.129443 0.642888 0.633239 H\n0.870557 0.142888 0.866761 H\n0.949156 0.410278 0.275869 H\n0.050844 0.910278 0.224131 H\n0.050844 0.589722 0.724131 H\n0.949156 0.089722 0.775869 H\n0.689472 0.507194 0.622451 N\n0.310528 0.007194 0.877549 N\n0.310528 0.492806 0.377549 N\n0.689472 0.992806 0.122451 N\n0.714886 0.215379 0.783478 N\n0.285114 0.715379 0.716522 N\n0.285114 0.784621 0.216522 N\n0.714886 0.284621 0.283478 N\n0.199501 0.312858 0.792417 N\n0.800499 0.812858 0.707583 N\n0.800499 0.687142 0.207583 N\n0.199501 0.187142 0.292417 N\n0.136827 0.027297 0.546092 O\n0.863173 0.527297 0.953908 O\n0.863173 0.972703 0.453908 O\n0.136827 0.472703 0.046092 O\n0.449703 0.382948 0.633327 O\n0.550297 0.882948 0.866673 O\n0.550297 0.617052 0.366673 O\n0.449703 0.117052 0.133327 O\n0.963713 0.127912 0.630002 O\n0.036287 0.627912 0.869998 O\n0.036287 0.872088 0.369998 O\n0.963713 0.372088 0.130002 O\n0.692680 0.493443 0.508226 O\n0.307320 0.993443 0.991774 O\n0.307320 0.506557 0.491774 O\n0.692680 0.006557 0.008226 O\n0.610804 0.537603 0.663421 O\n0.389196 0.037603 0.836579 O\n0.389196 0.462397 0.336579 O\n0.610804 0.962397 0.163421 O\n0.763427 0.491590 0.696486 O\n0.236573 0.991590 0.803514 O\n0.236573 0.508410 0.303514 O\n0.763427 0.008410 0.196486 O\n0.735955 0.157721 0.685710 O\n0.264045 0.657721 0.814290 O\n0.264045 0.842279 0.314290 O\n0.735955 0.342279 0.185710 O\n0.779144 0.241283 0.870817 O\n0.220856 0.741283 0.629183 O\n0.220856 0.758717 0.129183 O\n0.779144 0.258717 0.370817 O\n0.629921 0.248407 0.794260 O\n0.370079 0.748407 0.705740 O\n0.370079 0.751593 0.205740 O\n0.629921 0.251593 0.294260 O\n0.231153 0.338817 0.691530 O\n0.768847 0.838817 0.808470 O\n0.768847 0.661183 0.308470 O\n0.231153 0.161183 0.191530 O\n0.252942 0.327792 0.894213 O\n0.747058 0.827792 0.605787 O\n0.747058 0.672208 0.105787 O\n0.252942 0.172208 0.394213 O\n0.115278 0.272126 0.796161 O\n0.884722 0.772126 0.703839 O\n0.884722 0.727874 0.203839 O\n0.115278 0.227874 0.296161 O\n0.422407 0.391665 0.104648 O\n0.577593 0.891665 0.395352 O\n0.577593 0.608335 0.895352 O\n0.422407 0.108335 0.604648 O\n0.590684 0.351225 0.007995 O\n0.409316 0.851225 0.492005 O\n0.409316 0.648775 0.992005 O\n0.590684 0.148775 0.507995 O\n0.429077 0.408235 0.865745 O\n0.570923 0.908235 0.634255 O\n0.570923 0.591765 0.134255 O\n0.429077 0.091765 0.365745 O\n0.931371 0.400972 0.618986 O\n0.068629 0.900972 0.881014 O\n0.068629 0.599028 0.381014 O\n0.931371 0.099028 0.118986 O\n0.088222 0.348998 0.506532 O\n0.911778 0.848998 0.993468 O\n0.911778 0.651002 0.493468 O\n0.088222 0.151002 0.006532 O\n0.927833 0.417919 0.361121 O\n0.072167 0.917919 0.138879 O\n0.072167 0.582081 0.638879 O\n0.927833 0.082081 0.861121 O\n",
"nsites": 160,
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"elements": [
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"N",
"O"
],
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"density": 1.800499550763932,
"density_atomic": 0.10735580543612876,
"volume": 1490.3711946457508,
"volume_molar": 5.609515699253794,
"formula_full": "Fe4 H72 N12 O72",
"formula_reduced": "FeH18(NO6)3",
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"energy": -920.6531221,
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"updated_at": "2021-11-28T01:34:52.958000Z",
"spacegroup": 14
},
{
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