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{
"id": "mp-1223013",
"created_at": "2022-09-04T14:40:26.754571Z",
"structure_string": "La1 Mn1 Fe3 Bi3 O12\n1.0\n2.773801 4.946807 0.000000\n-2.773801 4.946807 0.000000\n0.000000 3.483853 9.154674\nLa Mn Fe Bi O\n1 1 3 3 12\ndirect\n0.373038 0.373038 0.378855 La\n0.749289 0.749289 0.249493 Mn\n0.497760 0.497760 0.998723 Fe\n0.002832 0.002832 0.500538 Fe\n0.249977 0.249977 0.749701 Fe\n0.644121 0.644121 0.611070 Bi\n0.137756 0.137756 0.111021 Bi\n0.858648 0.858648 0.883945 Bi\n0.078705 0.078705 0.670953 O\n0.566710 0.566710 0.168893 O\n0.422525 0.422525 0.829693 O\n0.933055 0.933055 0.330200 O\n0.090103 0.598885 0.600108 O\n0.591546 0.089752 0.099757 O\n0.902702 0.405373 0.905389 O\n0.412495 0.894730 0.403204 O\n0.598885 0.090103 0.600108 O\n0.089752 0.591546 0.099757 O\n0.405373 0.902702 0.905389 O\n0.894730 0.412495 0.403204 O\n",
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{
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"structure_string": "Th1 H2\n1.0\n0.000000 2.744334 2.744334\n2.744334 0.000000 2.744334\n2.744334 2.744334 0.000000\nTh H\n1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.750000 0.750000 0.750000 H\n0.250000 0.250000 0.250000 H\n",
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"updated_at": "2021-11-28T01:35:03.639000Z",
"spacegroup": 225
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{
"id": "mp-1196628",
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"structure_string": "Ca6 Si2 C2 S2 O48\n1.0\n9.917630 0.000000 0.000000\n0.000000 10.044979 0.000000\n0.000000 5.021462 8.702810\nCa Si C S O\n6 2 2 2 48\ndirect\n0.758108 0.792760 0.995314 Ca\n0.757441 0.211862 0.792584 Ca\n0.757300 0.995968 0.211688 Ca\n0.258108 0.207240 0.004686 Ca\n0.257441 0.788138 0.207416 Ca\n0.257300 0.004032 0.788312 Ca\n0.485952 0.999719 0.999892 Si\n0.985952 0.000281 0.000108 Si\n0.019614 0.667208 0.666458 C\n0.519614 0.332792 0.333542 C\n0.473976 0.667566 0.665887 S\n0.973976 0.332434 0.334113 S\n0.651952 0.999830 0.999857 O\n0.151952 0.000170 0.000143 O\n0.420554 0.866630 0.968780 O\n0.420943 0.164263 0.867038 O\n0.420926 0.968593 0.164286 O\n0.920554 0.133370 0.031220 O\n0.920943 0.835737 0.132962 O\n0.920926 0.031407 0.835714 O\n0.528863 0.614423 0.825747 O\n0.527886 0.560654 0.613082 O\n0.527423 0.826924 0.559438 O\n0.028863 0.385577 0.174253 O\n0.027886 0.439346 0.386918 O\n0.027423 0.173076 0.440562 O\n0.018717 0.548402 0.802006 O\n0.018760 0.650294 0.547922 O\n0.019411 0.802588 0.649734 O\n0.518717 0.451598 0.197994 O\n0.518760 0.349706 0.452078 O\n0.519411 0.197412 0.350266 O\n0.328027 0.665493 0.668288 O\n0.828027 0.334507 0.331712 O\n0.707258 0.660457 0.673043 O\n0.207258 0.339543 0.326957 O\n0.974267 0.683817 0.002694 O\n0.973603 0.310971 0.685505 O\n0.973634 0.003115 0.312082 O\n0.474267 0.316183 0.997306 O\n0.473603 0.689029 0.314495 O\n0.473634 0.996885 0.687918 O\n0.249843 0.602371 0.998073 O\n0.249082 0.399159 0.603644 O\n0.249830 0.997576 0.399760 O\n0.749843 0.397629 0.001927 O\n0.749082 0.600841 0.396356 O\n0.749830 0.002424 0.600240 O\n0.765704 0.870887 0.725146 O\n0.766655 0.404360 0.870152 O\n0.764702 0.725868 0.402576 O\n0.265704 0.129113 0.274854 O\n0.266655 0.595640 0.129848 O\n0.264702 0.274132 0.597424 O\n0.700344 0.113151 0.614928 O\n0.699022 0.272365 0.111527 O\n0.700202 0.614813 0.271224 O\n0.200344 0.886849 0.385072 O\n0.199022 0.727635 0.888473 O\n0.200202 0.385187 0.728776 O\n",
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"volume": 866.9946890960731,
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"formula_full": "Ca6 Si2 C2 S2 O48",
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"energy": -325.11986963,
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{
"id": "mp-1216999",
"created_at": "2022-09-04T14:40:26.728954Z",
"structure_string": "U4 Mn4 Al4\n1.0\n2.640436 -4.635619 0.000000\n2.640436 4.635619 0.000000\n0.000000 0.000000 8.171927\nU Mn Al\n4 4 4\ndirect\n0.331117 0.668883 0.194614 U\n0.672520 0.327480 0.337329 U\n0.672520 0.327480 0.662671 U\n0.331117 0.668883 0.805386 U\n0.827771 0.172229 0.000000 Mn\n0.173788 0.345695 0.500000 Mn\n0.654305 0.826212 0.500000 Mn\n0.169620 0.830380 0.500000 Mn\n0.997190 0.002810 0.258804 Al\n0.997190 0.002810 0.741196 Al\n0.829528 0.659698 0.000000 Al\n0.340302 0.170472 0.000000 Al\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Al-Mn-U",
"density": 10.623100860271329,
"density_atomic": 0.05998510071779162,
"volume": 200.04967660979176,
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"formula_full": "U4 Mn4 Al4",
"formula_reduced": "UMnAl",
"formula_anonymous": "ABC",
"energy": -97.83768939,
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"updated_at": "2021-11-28T01:34:59.299000Z",
"spacegroup": 38
},
{
"id": "mp-12524",
"created_at": "2022-09-04T14:40:26.734467Z",
"structure_string": "Al6 W3\n1.0\n2.436434 -4.220028 0.000000\n2.436434 4.220028 0.000000\n0.000000 0.000000 6.786791\nAl W\n6 3\ndirect\n0.168545 0.831455 0.166667 Al\n0.337089 0.168545 0.833333 Al\n0.831455 0.662911 0.500000 Al\n0.831455 0.168545 0.166667 Al\n0.662911 0.831455 0.833333 Al\n0.168545 0.337089 0.500000 Al\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.833333 W\n0.500000 0.500000 0.166667 W\n",
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],
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"density": 8.488351739360981,
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"volume": 139.5611228092286,
"volume_molar": 9.338408068675792,
"formula_full": "Al6 W3",
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"energy": -61.66731566,
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},
{
"id": "mp-1223953",
"created_at": "2022-09-04T14:40:26.741008Z",
"structure_string": "K10 Ba2 Nb2 As8\n1.0\n9.145592 5.213364 0.000000\n-9.145592 5.213364 0.000000\n0.000000 0.176606 8.190536\nK Ba Nb As\n10 2 2 8\ndirect\n0.465990 0.525226 0.609024 K\n0.059062 0.526055 0.609816 K\n0.525226 0.465990 0.109024 K\n0.526055 0.059062 0.109816 K\n0.864903 0.145859 0.786861 K\n0.287739 0.152353 0.801401 K\n0.853535 0.713259 0.778966 K\n0.145859 0.864903 0.286861 K\n0.713259 0.853535 0.278966 K\n0.152353 0.287739 0.301401 K\n0.466352 0.936044 0.605699 Ba\n0.936044 0.466352 0.105699 Ba\n0.668470 0.334932 0.501694 Nb\n0.334932 0.668470 0.001694 Nb\n0.675105 0.332443 0.809506 As\n0.332443 0.675105 0.309506 As\n0.200920 0.796460 0.898800 As\n0.595176 0.802848 0.890524 As\n0.194552 0.402717 0.914909 As\n0.796460 0.200920 0.398800 As\n0.402717 0.194552 0.414909 As\n0.802848 0.595176 0.390524 As\n",
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"spacegroup": 9
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{
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"structure_string": "K2 Cu1 Sb1 Cl6\n1.0\n0.000000 5.176708 5.176708\n5.176708 0.000000 5.176708\n5.176708 5.176708 0.000000\nK Cu Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.741924 0.258076 0.258076 Cl\n0.258076 0.258076 0.741924 Cl\n0.258076 0.741924 0.741924 Cl\n0.258076 0.741924 0.258076 Cl\n0.741924 0.258076 0.741924 Cl\n0.741924 0.741924 0.258076 Cl\n",
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{
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"structure_string": "Li1 U1\n1.0\n2.845564 0.000041 0.000000\n-1.422746 2.464348 0.000000\n0.000000 -0.000001 5.626599\nLi U\n1 1\ndirect\n0.666663 0.333338 0.750000 Li\n0.333336 0.666663 0.250000 U\n",
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"spacegroup": 187
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{
"id": "mp-680679",
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"structure_string": "K2 Ho4 Cu4 S9\n1.0\n3.922829 0.000000 0.000000\n-1.940676 6.841988 0.000000\n-1.944035 -1.526633 14.883356\nK Ho Cu S\n2 4 4 9\ndirect\n0.735936 0.705654 0.769205 K\n0.250882 0.285511 0.228064 K\n0.607196 0.250816 0.944337 Ho\n0.627698 0.858684 0.393814 Ho\n0.397931 0.742639 0.055121 Ho\n0.372134 0.136498 0.604007 Ho\n0.986702 0.734346 0.230112 Cu\n0.110965 0.680688 0.543659 Cu\n0.016120 0.265568 0.769457 Cu\n0.883718 0.318421 0.459419 Cu\n0.569155 0.920672 0.220564 S\n0.431701 0.077366 0.777350 S\n0.011890 0.406138 0.626645 S\n0.985007 0.590563 0.372084 S\n0.799824 0.501748 0.102225 S\n0.711589 0.849993 0.575155 S\n0.006961 0.997743 0.999811 S\n0.202588 0.492216 0.897885 S\n0.281752 0.147155 0.423522 S\n",
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{
"id": "mp-707096",
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"structure_string": "K4 P6 H14 O18\n1.0\n-7.652771 0.000000 0.000000\n-0.231117 -8.753962 0.000000\n3.581623 1.635871 8.278700\nK P H O\n4 6 14 18\ndirect\n0.683991 0.596175 0.902591 K\n0.316009 0.403825 0.097409 K\n0.591231 0.076198 0.849714 K\n0.408769 0.923802 0.150286 K\n0.060442 0.102550 0.776318 P\n0.939558 0.897450 0.223682 P\n0.531126 0.720439 0.482271 P\n0.468874 0.279561 0.517729 P\n0.145101 0.635443 0.758367 P\n0.854899 0.364557 0.241633 P\n0.072502 0.088432 0.624848 H\n0.927498 0.911568 0.375152 H\n0.853337 0.292396 0.747725 H\n0.146663 0.707604 0.252275 H\n0.658252 0.598724 0.497364 H\n0.341748 0.401276 0.502636 H\n0.747028 0.916355 0.572732 H\n0.252972 0.083645 0.427268 H\n0.070655 0.485942 0.669185 H\n0.929345 0.514058 0.330815 H\n0.952550 0.823106 0.789093 H\n0.047450 0.176894 0.210907 H\n0.301903 0.740914 0.634865 H\n0.698097 0.259086 0.365135 H\n0.254419 0.092608 0.906044 O\n0.745581 0.907392 0.093956 O\n0.901897 0.984791 0.755241 O\n0.098103 0.015209 0.244759 O\n0.993529 0.275310 0.810742 O\n0.006471 0.724690 0.189258 O\n0.363061 0.674918 0.322282 O\n0.636939 0.325082 0.677718 O\n0.494295 0.757317 0.637051 O\n0.505705 0.242683 0.362949 O\n0.644657 0.862794 0.466562 O\n0.355343 0.137206 0.533438 O\n0.322691 0.624964 0.903995 O\n0.677309 0.375036 0.096005 O\n0.974367 0.706991 0.799363 O\n0.025633 0.293009 0.200637 O\n0.166862 0.731315 0.637176 O\n0.833138 0.268685 0.362824 O\n",
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"updated_at": "2021-11-28T01:34:52.517000Z",
"spacegroup": 2
},
{
"id": "mp-1042954",
"created_at": "2022-09-04T14:40:26.774759Z",
"structure_string": "Mg2 Sn2 Ge4 O12\n1.0\n5.160113 5.314121 0.000000\n-5.160113 5.314121 0.000000\n0.000000 1.572038 5.353321\nMg Sn Ge O\n2 2 4 12\ndirect\n0.742057 0.257943 0.250000 Mg\n0.257943 0.742057 0.750000 Mg\n0.124180 0.875820 0.250000 Sn\n0.875820 0.124180 0.750000 Sn\n0.610593 0.794975 0.249812 Ge\n0.205025 0.389407 0.250188 Ge\n0.389407 0.205025 0.750188 Ge\n0.794975 0.610593 0.749812 Ge\n0.705275 0.624324 0.468408 O\n0.375676 0.294725 0.031592 O\n0.294725 0.375676 0.531592 O\n0.624324 0.705275 0.968408 O\n0.810602 0.377523 0.894560 O\n0.622477 0.189398 0.605440 O\n0.189398 0.622477 0.105440 O\n0.377523 0.810602 0.394560 O\n0.719451 0.010679 0.164256 O\n0.989321 0.280549 0.335744 O\n0.280549 0.989321 0.835744 O\n0.010679 0.719451 0.664256 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ge-Mg-O-Sn",
"density": 4.347061918873078,
"density_atomic": 0.06812179189265269,
"volume": 293.5918073252725,
"volume_molar": 8.840255948477951,
"formula_full": "Mg2 Sn2 Ge4 O12",
"formula_reduced": "MgSn(GeO3)2",
"formula_anonymous": "ABC2D6",
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},
{
"id": "mp-777680",
"created_at": "2022-09-04T14:40:26.775343Z",
"structure_string": "Li8 V4 F20\n1.0\n9.737358 0.000000 0.000000\n0.000000 5.835891 0.000000\n0.000000 2.197824 7.520001\nLi V F\n8 4 20\ndirect\n0.805976 0.859386 0.482541 Li\n0.176813 0.666161 0.626531 Li\n0.694024 0.859386 0.982541 Li\n0.323187 0.666161 0.126531 Li\n0.676813 0.333839 0.873469 Li\n0.305976 0.140614 0.017459 Li\n0.823187 0.333839 0.373469 Li\n0.194024 0.140614 0.517459 Li\n0.493370 0.870175 0.710374 V\n0.006630 0.870175 0.210374 V\n0.993370 0.129825 0.789626 V\n0.506630 0.129825 0.289626 V\n0.124742 0.899284 0.746074 F\n0.384112 0.914605 0.905925 F\n0.375258 0.899284 0.246074 F\n0.115888 0.914605 0.405925 F\n0.608564 0.870050 0.492463 F\n0.616913 0.634948 0.875809 F\n0.368870 0.636415 0.675559 F\n0.891436 0.870050 0.992463 F\n0.883087 0.634948 0.375809 F\n0.868870 0.363585 0.824441 F\n0.131130 0.636415 0.175559 F\n0.116913 0.365052 0.624191 F\n0.108564 0.129950 0.007537 F\n0.631130 0.363585 0.324441 F\n0.383087 0.365052 0.124191 F\n0.391436 0.129950 0.507537 F\n0.884112 0.085395 0.594075 F\n0.624742 0.100716 0.753926 F\n0.615888 0.085395 0.094075 F\n0.875258 0.100716 0.253926 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.484058518917991,
"density_atomic": 0.07488309238845568,
"volume": 427.33277939431446,
"volume_molar": 8.042056715233093,
"formula_full": "Li8 V4 F20",
"formula_reduced": "Li2VF5",
"formula_anonymous": "AB2C5",
"energy": -190.82218221,
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"energy_uncorrected": -174.78218221,
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"total_magnetization": 7.9997155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.606000Z",
"spacegroup": 14
}
]
}