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{
"id": "mp-550498",
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{
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"structure_string": "Cr6 Rh2\n1.0\n4.637730 0.000000 0.000000\n0.000000 4.637730 0.000000\n0.000000 0.000000 4.637730\nCr Rh\n6 2\ndirect\n0.250000 0.000000 0.500000 Cr\n0.750000 0.000000 0.500000 Cr\n0.000000 0.500000 0.250000 Cr\n0.000000 0.500000 0.750000 Cr\n0.500000 0.750000 0.000000 Cr\n0.500000 0.250000 0.000000 Cr\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n",
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{
"id": "mp-1213696",
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"structure_string": "Cs4 Co4 P4 O16\n1.0\n5.545706 0.000000 0.000000\n0.000000 9.436704 0.000000\n0.000000 0.029124 9.486366\nCs Co P O\n4 4 4 16\ndirect\n0.001517 0.000680 0.189445 Cs\n0.501517 0.999320 0.810555 Cs\n0.031378 0.506798 0.293973 Cs\n0.531378 0.493202 0.706027 Cs\n0.530616 0.324904 0.080945 Co\n0.030616 0.675096 0.919055 Co\n0.001131 0.165269 0.588654 Co\n0.501131 0.834731 0.411346 Co\n0.527597 0.692381 0.084794 P\n0.027597 0.307619 0.915206 P\n0.501839 0.189085 0.404002 P\n0.001839 0.810915 0.595998 P\n0.080162 0.275881 0.758429 O\n0.580162 0.724119 0.241571 O\n0.019514 0.468655 0.937807 O\n0.519514 0.531345 0.062193 O\n0.229016 0.239679 0.008577 O\n0.729016 0.760321 0.991423 O\n0.522550 0.033926 0.350759 O\n0.022550 0.966074 0.649241 O\n0.578233 0.290386 0.282717 O\n0.078233 0.709614 0.717283 O\n0.236893 0.224728 0.444557 O\n0.736893 0.775272 0.555443 O\n0.281239 0.759811 0.040291 O\n0.781239 0.240189 0.959709 O\n0.669316 0.216578 0.532676 O\n0.169316 0.783422 0.467324 O\n",
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"formula_full": "Cs4 Co4 P4 O16",
"formula_reduced": "CsCoPO4",
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{
"id": "mp-1079897",
"created_at": "2022-09-04T14:46:53.875602Z",
"structure_string": "Sm2 Al8\n1.0\n-2.238934 3.195406 6.880862\n2.238934 -3.195406 6.880862\n2.238934 3.195406 -6.880862\nSm Al\n2 8\ndirect\n0.136235 0.886235 0.250000 Sm\n0.863765 0.113765 0.750000 Sm\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.363139 0.113139 0.250000 Al\n0.636861 0.886861 0.750000 Al\n0.659189 0.698220 0.960969 Al\n0.340811 0.301780 0.039031 Al\n0.762749 0.301780 0.460969 Al\n0.237251 0.698220 0.539031 Al\n",
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{
"id": "mp-1203328",
"created_at": "2022-09-04T14:46:53.854546Z",
"structure_string": "Ba4 P3 H1 F24\n1.0\n4.803456 0.000000 0.000000\n1.781652 9.131170 0.000000\n1.034021 4.425299 10.972282\nBa P H F\n4 3 1 24\ndirect\n0.617847 0.557831 0.245760 Ba\n0.382153 0.442169 0.754240 Ba\n0.265279 0.196929 0.206493 Ba\n0.734721 0.803071 0.793507 Ba\n0.165598 0.219735 0.553900 P\n0.834402 0.780265 0.446100 P\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.000000 H\n0.594425 0.599279 0.010614 F\n0.405575 0.400721 0.989386 F\n0.153540 0.479190 0.216986 F\n0.846460 0.520810 0.783014 F\n0.731675 0.286034 0.223580 F\n0.268325 0.713966 0.776420 F\n0.894580 0.300745 0.464427 F\n0.105420 0.699255 0.535573 F\n0.954375 0.945645 0.388381 F\n0.045625 0.054355 0.611619 F\n0.992416 0.277916 0.659627 F\n0.007584 0.722084 0.340373 F\n0.439878 0.139824 0.645594 F\n0.560122 0.860176 0.354406 F\n0.343838 0.164402 0.449724 F\n0.656162 0.835598 0.550276 F\n0.291802 0.386298 0.498660 F\n0.708198 0.613702 0.501340 F\n0.260009 0.915439 0.097241 F\n0.739991 0.084561 0.902759 F\n0.879605 0.833036 0.044551 F\n0.120395 0.166964 0.955449 F\n0.195231 0.952274 0.895483 F\n0.804769 0.047726 0.104517 F\n",
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"H",
"F"
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"density_atomic": 0.06649251686979435,
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"formula_full": "Ba4 P3 H1 F24",
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"updated_at": "2021-11-28T01:37:42.094000Z",
"spacegroup": 2
},
{
"id": "mp-753008",
"created_at": "2022-09-04T14:46:53.872415Z",
"structure_string": "Li13 Fe2 O12\n1.0\n5.561197 0.000000 0.000000\n-0.028609 5.625734 0.000000\n-0.241991 -0.023619 7.944525\nLi Fe O\n13 2 12\ndirect\n0.700983 0.116201 0.635814 Li\n0.371697 0.187194 0.891898 Li\n0.042468 0.222761 0.288064 Li\n0.815478 0.391393 0.895973 Li\n0.482309 0.317117 0.198365 Li\n0.129668 0.309380 0.605660 Li\n0.925789 0.636638 0.409020 Li\n0.490581 0.712331 0.771483 Li\n0.164898 0.622615 0.108448 Li\n0.000283 0.786851 0.717425 Li\n0.582985 0.811102 0.081271 Li\n0.282230 0.880988 0.390128 Li\n0.698749 0.986636 0.353208 Li\n0.510894 0.496596 0.495046 Fe\n0.988685 0.003525 0.003617 Fe\n0.986175 0.129924 0.782436 O\n0.690402 0.145763 0.053589 O\n0.346126 0.216232 0.416826 O\n0.520487 0.374127 0.719288 O\n0.156354 0.286141 0.071180 O\n0.799453 0.321045 0.441271 O\n0.217803 0.644393 0.558040 O\n0.828051 0.727284 0.927275 O\n0.483367 0.644523 0.277852 O\n0.691292 0.778017 0.562144 O\n0.283737 0.852403 0.948107 O\n0.997177 0.881132 0.233168 O\n",
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"elements": [
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],
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"formula_full": "Li13 Fe2 O12",
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"formula_anonymous": "A2B12C13",
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{
"id": "mp-1021897",
"created_at": "2022-09-04T14:46:53.898774Z",
"structure_string": "Mg12 Ni2 Mo2\n1.0\n4.752805 0.000000 0.000000\n0.000000 5.974600 0.000000\n0.000000 0.000000 10.540444\nMg Ni Mo\n12 2 2\ndirect\n0.500000 0.252283 0.419023 Mg\n0.500000 0.747717 0.419023 Mg\n0.000000 0.750228 0.089262 Mg\n0.000000 0.249772 0.089262 Mg\n0.000000 0.000000 0.321343 Mg\n0.000000 0.500000 0.324628 Mg\n0.500000 0.752283 0.919023 Mg\n0.500000 0.247717 0.919023 Mg\n0.000000 0.250228 0.589262 Mg\n0.000000 0.749772 0.589262 Mg\n0.000000 0.500000 0.821343 Mg\n0.000000 0.000000 0.824628 Mg\n0.500000 0.000000 0.167085 Ni\n0.500000 0.500000 0.667085 Ni\n0.500000 0.500000 0.170370 Mo\n0.500000 0.000000 0.670370 Mo\n",
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"spacegroup": 38
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{
"id": "mp-1222439",
"created_at": "2022-09-04T14:46:53.904566Z",
"structure_string": "Lu1 Fe10 Si2\n1.0\n0.000000 5.776328 5.850374\n2.385223 0.000000 5.850374\n2.385223 5.776328 0.000000\nLu Fe Si\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.003115 0.641638 0.358362 Fe\n0.996885 0.358362 0.641638 Fe\n0.641638 0.003115 0.996885 Fe\n0.358362 0.996885 0.003115 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.498944 0.719332 0.280668 Fe\n0.501056 0.280668 0.719332 Fe\n0.719332 0.498944 0.501056 Fe\n0.280668 0.501056 0.498944 Fe\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n",
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"formula_full": "Lu1 Fe10 Si2",
"formula_reduced": "Lu(Fe5Si)2",
"formula_anonymous": "AB2C10",
"energy": -102.43609953,
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{
"id": "mp-505685",
"created_at": "2022-09-04T14:46:53.907639Z",
"structure_string": "Nb8 Te16 O52\n1.0\n7.718488 0.000000 0.000000\n-0.046358 12.965196 0.000000\n-0.065534 -5.741295 11.668238\nNb Te O\n8 16 52\ndirect\n0.644522 0.798106 0.962758 Nb\n0.105681 0.296467 0.472957 Nb\n0.856370 0.208983 0.048595 Nb\n0.355478 0.201894 0.037242 Nb\n0.604282 0.281017 0.464272 Nb\n0.143630 0.791017 0.951405 Nb\n0.894319 0.703533 0.527043 Nb\n0.395718 0.718983 0.535728 Nb\n0.446486 0.765887 0.288923 Te\n0.699274 0.547789 0.011343 Te\n0.879872 0.051175 0.240281 Te\n0.553514 0.234113 0.711077 Te\n0.621766 0.468134 0.299268 Te\n0.970814 0.268409 0.809529 Te\n0.378234 0.531866 0.700732 Te\n0.211530 0.052726 0.520348 Te\n0.120128 0.948825 0.759719 Te\n0.371718 0.015002 0.199964 Te\n0.029186 0.731591 0.190471 Te\n0.628282 0.984998 0.800036 Te\n0.124741 0.448083 0.276928 Te\n0.788470 0.947274 0.479652 Te\n0.300726 0.452211 0.988657 Te\n0.875259 0.551917 0.723072 Te\n0.689595 0.142138 0.328920 O\n0.540263 0.512203 0.102670 O\n0.386114 0.122904 0.132872 O\n0.187189 0.435834 0.614682 O\n0.069262 0.148612 0.324458 O\n0.308364 0.361123 0.175656 O\n0.879249 0.794697 0.433611 O\n0.562517 0.929057 0.109272 O\n0.372615 0.244971 0.436254 O\n0.105307 0.691577 0.037989 O\n0.894693 0.308423 0.962011 O\n0.392999 0.617150 0.614492 O\n0.123982 0.168187 0.005351 O\n0.930738 0.851388 0.675542 O\n0.374567 0.753889 0.927636 O\n0.633205 0.704087 0.059127 O\n0.936004 0.352210 0.190157 O\n0.812811 0.564166 0.385318 O\n0.124697 0.401582 0.853832 O\n0.366795 0.295913 0.940873 O\n0.437483 0.070943 0.890728 O\n0.130810 0.880825 0.863760 O\n0.125906 0.671341 0.498900 O\n0.459737 0.487797 0.897330 O\n0.303764 0.863014 0.251516 O\n0.874094 0.328659 0.501100 O\n0.635459 0.190225 0.557203 O\n0.691636 0.638877 0.824344 O\n0.791083 0.344250 0.769898 O\n0.876018 0.831813 0.994649 O\n0.821026 0.064021 0.897772 O\n0.623919 0.899067 0.351206 O\n0.442408 0.576919 0.378899 O\n0.947063 0.994532 0.398153 O\n0.869190 0.119175 0.136240 O\n0.147141 0.382762 0.380085 O\n0.613886 0.877096 0.867128 O\n0.310405 0.857862 0.671080 O\n0.208917 0.655750 0.230102 O\n0.557592 0.423081 0.621101 O\n0.625433 0.246111 0.072364 O\n0.364541 0.809775 0.442797 O\n0.607001 0.382850 0.385508 O\n0.063996 0.647790 0.809843 O\n0.120751 0.205303 0.566389 O\n0.178974 0.935979 0.102228 O\n0.376081 0.100933 0.648794 O\n0.875303 0.598418 0.146168 O\n0.627385 0.755029 0.563746 O\n0.852859 0.617238 0.619915 O\n0.696236 0.136986 0.748484 O\n0.052937 0.005468 0.601847 O\n",
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"formula_full": "Nb8 Te16 O52",
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"energy": -544.91919194,
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{
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],
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"formula_full": "Mn1 Cu2 Ge1 Te4",
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"updated_at": "2021-11-28T01:37:42.016000Z",
"spacegroup": 121
},
{
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"created_at": "2022-09-04T14:46:53.963579Z",
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"spacegroup": 11
},
{
"id": "mp-1180548",
"created_at": "2022-09-04T14:46:53.969867Z",
"structure_string": "Li2 I2 O6\n1.0\n6.721816 0.000000 0.000000\n-3.360908 5.686824 0.000000\n0.000000 0.000000 4.181631\nLi I O\n2 2 6\ndirect\n0.000000 0.000000 0.750000 Li\n0.000000 0.000000 0.250000 Li\n0.780744 0.561487 0.500000 I\n0.219256 0.438513 0.000000 I\n0.811105 0.622210 0.000000 O\n0.305212 0.215588 0.000000 O\n0.910376 0.215588 0.000000 O\n0.188895 0.377790 0.500000 O\n0.694788 0.784412 0.500000 O\n0.089624 0.784412 0.500000 O\n",
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],
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"density": 3.778114943450964,
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"volume": 159.84612568357002,
"volume_molar": 9.626158688071099,
"formula_full": "Li2 I2 O6",
"formula_reduced": "LiIO3",
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"energy": -47.02256962,
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"updated_at": "2021-11-28T01:37:44.126000Z",
"spacegroup": 63
}
]
}