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{
"id": "mp-1205980",
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"structure_string": "Lu6 Ru4\n1.0\n0.000000 0.000000 -4.630516\n-3.744530 -6.485716 0.000000\n-3.744530 6.485716 0.000000\nLu Ru\n6 4\ndirect\n0.750000 0.612359 0.697541 Lu\n0.250000 0.387641 0.302459 Lu\n0.750000 0.085181 0.387641 Lu\n0.250000 0.914819 0.612359 Lu\n0.750000 0.302459 0.914819 Lu\n0.250000 0.697541 0.085181 Lu\n0.750000 0.666667 0.333333 Ru\n0.250000 0.333333 0.666667 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n",
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{
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"structure_string": "Li2 V4 O8\n1.0\n5.168049 -0.058298 3.012637\n1.670709 4.880175 3.007498\n0.011593 0.001888 6.005403\nLi V O\n2 4 8\ndirect\n0.874664 0.874308 0.875002 Li\n0.125335 0.125694 0.124997 Li\n0.500001 0.999999 0.500000 V\n0.000000 0.500001 0.499999 V\n0.500001 0.499999 0.000000 V\n0.499998 0.500000 0.499999 V\n0.271220 0.271384 0.247854 O\n0.271384 0.269545 0.708758 O\n0.728782 0.728614 0.752144 O\n0.728614 0.730456 0.291241 O\n0.286058 0.725631 0.743820 O\n0.272438 0.713586 0.257994 O\n0.713941 0.274370 0.256180 O\n0.727560 0.286415 0.742006 O\n",
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"formula_full": "Li2 V4 O8",
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"updated_at": "2021-11-28T01:38:27.302000Z",
"spacegroup": 74
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{
"id": "mp-1212114",
"created_at": "2022-09-04T14:48:06.451454Z",
"structure_string": "Ho4 Cr4 O8\n1.0\n6.101125 0.000000 0.000000\n0.000000 6.101125 0.000000\n-3.050562 -3.050562 5.835577\nHo Cr O\n4 4 8\ndirect\n0.625000 0.875000 0.250000 Ho\n0.625000 0.375000 0.250000 Ho\n0.625000 0.375000 0.750000 Ho\n0.125000 0.375000 0.750000 Ho\n0.125000 0.375000 0.250000 Cr\n0.125000 0.875000 0.250000 Cr\n0.125000 0.875000 0.750000 Cr\n0.625000 0.875000 0.750000 Cr\n0.398322 0.172868 0.346544 O\n0.948221 0.173676 0.346544 O\n0.423676 0.148322 0.846544 O\n0.851678 0.577132 0.153456 O\n0.422868 0.698221 0.846544 O\n0.301779 0.576324 0.153456 O\n0.826324 0.601678 0.653456 O\n0.827132 0.051779 0.653456 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cr-Ho-O",
"density": 7.611571628767192,
"density_atomic": 0.07365739119418935,
"volume": 217.22192084997712,
"volume_molar": 8.175881146975883,
"formula_full": "Ho4 Cr4 O8",
"formula_reduced": "HoCrO2",
"formula_anonymous": "ABC2",
"energy": -135.99603171,
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{
"id": "mp-776208",
"created_at": "2022-09-04T14:48:06.454546Z",
"structure_string": "Mn3 Nb1 Fe2 P6 O24\n1.0\n7.454691 -4.371984 0.000000\n7.454691 4.371984 0.000000\n4.890635 0.000000 7.125192\nMn Nb Fe P O\n3 1 2 6 24\ndirect\n0.145618 0.145618 0.145618 Mn\n0.356646 0.356646 0.356646 Mn\n0.643433 0.643433 0.643433 Mn\n0.857495 0.857495 0.857495 Nb\n0.005425 0.005425 0.005425 Fe\n0.500413 0.500413 0.500413 Fe\n0.450630 0.748302 0.045224 P\n0.539608 0.256166 0.955662 P\n0.955662 0.539608 0.256166 P\n0.256166 0.955662 0.539608 P\n0.748302 0.045224 0.450630 P\n0.045224 0.450630 0.748302 P\n0.312630 0.110030 0.512073 O\n0.512073 0.312630 0.110030 O\n0.911793 0.059064 0.260277 O\n0.110030 0.512073 0.312630 O\n0.817338 0.991270 0.615256 O\n0.593767 0.238284 0.447671 O\n0.059064 0.260277 0.911793 O\n0.238284 0.447671 0.593767 O\n0.387543 0.190831 0.988874 O\n0.447671 0.593767 0.238284 O\n0.738519 0.090557 0.935608 O\n0.988874 0.387543 0.190831 O\n0.991270 0.615256 0.817338 O\n0.260277 0.911793 0.059064 O\n0.559843 0.410823 0.758409 O\n0.615256 0.817338 0.991270 O\n0.758409 0.559843 0.410823 O\n0.935608 0.738519 0.090557 O\n0.410823 0.758409 0.559843 O\n0.190831 0.988874 0.387543 O\n0.888222 0.488538 0.688154 O\n0.090557 0.935608 0.738519 O\n0.488538 0.688154 0.888222 O\n0.688154 0.888222 0.488538 O\n",
"nsites": 36,
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"formula_full": "Mn3 Nb1 Fe2 P6 O24",
"formula_reduced": "Mn3NbFe2(PO4)6",
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"energy": -294.49190914,
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"updated_at": "2021-11-28T01:38:27.073000Z",
"spacegroup": 146
},
{
"id": "mp-1103593",
"created_at": "2022-09-04T14:48:06.458546Z",
"structure_string": "Dy2 Co8 B2\n1.0\n-2.496218 -4.323576 0.000000\n-2.497742 4.324456 0.000000\n0.000000 0.000000 -6.828157\nDy Co B\n2 8 2\ndirect\n0.999990 0.000000 0.000000 Dy\n0.999996 0.000000 0.500000 Dy\n0.333257 0.666600 0.000000 Co\n0.666657 0.333400 0.000000 Co\n0.499999 0.000000 0.288352 Co\n0.499995 0.500004 0.288400 Co\n0.999991 0.499996 0.288400 Co\n0.499999 0.000000 0.711648 Co\n0.499995 0.500004 0.711600 Co\n0.999991 0.499996 0.711600 Co\n0.333259 0.666588 0.500000 B\n0.666671 0.333412 0.500000 B\n",
"nsites": 12,
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"elements": [
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"Co",
"B"
],
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"density": 9.213254111382707,
"density_atomic": 0.08138519520170086,
"volume": 147.44696465075523,
"volume_molar": 7.399553131346602,
"formula_full": "Dy2 Co8 B2",
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"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:38:27.617000Z",
"spacegroup": 191
},
{
"id": "mp-1326188",
"created_at": "2022-09-04T14:48:06.459507Z",
"structure_string": "Fe20 Ni10 O40\n1.0\n-5.982647 0.000000 0.000000\n2.976207 5.195461 0.000000\n-0.053844 -3.360360 -24.400438\nFe Ni O\n20 10 40\ndirect\n0.352380 0.650995 0.050822 Fe\n0.371051 0.123367 0.124509 Fe\n0.876401 0.123835 0.124418 Fe\n0.795907 0.190248 0.401303 Fe\n0.752721 0.255386 0.250412 Fe\n0.876567 0.628494 0.124508 Fe\n0.152440 0.857663 0.448454 Fe\n0.074651 0.924431 0.224993 Fe\n0.196705 0.790899 0.601668 Fe\n0.277325 0.230065 0.324535 Fe\n0.594616 0.390299 0.799837 Fe\n0.554516 0.459764 0.649424 Fe\n0.474678 0.526394 0.425373 Fe\n0.674737 0.824658 0.525073 Fe\n0.876046 0.126082 0.625160 Fe\n0.957285 0.055571 0.849153 Fe\n0.074995 0.425021 0.725493 Fe\n0.481579 0.525189 0.926918 Fe\n0.274152 0.721384 0.824536 Fe\n0.480222 0.029068 0.926597 Fe\n0.995693 0.998758 0.998252 Ni\n0.401619 0.600849 0.201794 Ni\n0.675028 0.325197 0.023904 Ni\n0.773535 0.724012 0.324636 Ni\n0.275054 0.723992 0.324623 Ni\n0.174901 0.324923 0.524921 Ni\n0.674872 0.324953 0.524898 Ni\n0.573550 0.923770 0.725526 Ni\n0.075596 0.923384 0.725676 Ni\n0.972770 0.524012 0.926084 Ni\n0.533178 0.988392 0.078714 O\n0.533782 0.465538 0.078769 O\n0.723579 0.278404 0.169864 O\n0.012285 0.467019 0.078515 O\n0.934600 0.595790 0.272943 O\n0.749871 0.791095 0.172510 O\n0.213629 0.791117 0.172431 O\n0.126818 0.884863 0.369946 O\n0.024548 0.971461 0.080268 O\n0.939286 0.072905 0.274256 O\n0.407436 0.072292 0.274131 O\n0.209008 0.247439 0.171586 O\n0.336029 0.196500 0.474593 O\n0.139616 0.377406 0.374764 O\n0.612356 0.377285 0.374810 O\n0.532373 0.495046 0.570108 O\n0.424280 0.566689 0.281008 O\n0.331765 0.668432 0.474574 O\n0.808245 0.671486 0.475311 O\n0.614595 0.854655 0.375186 O\n0.542084 0.979251 0.574979 O\n0.735926 0.796057 0.675505 O\n0.018715 0.982423 0.575810 O\n0.817140 0.153662 0.480238 O\n0.931172 0.091465 0.770775 O\n0.743395 0.275772 0.676804 O\n0.207501 0.278094 0.677148 O\n0.013789 0.453746 0.575054 O\n0.143901 0.402866 0.874397 O\n0.949875 0.574407 0.774474 O\n0.402133 0.575833 0.774381 O\n0.219125 0.757182 0.680749 O\n0.328782 0.678886 0.972846 O\n0.141867 0.865463 0.873890 O\n0.601561 0.861736 0.874719 O\n0.411326 0.045984 0.776815 O\n0.346255 0.188607 0.970463 O\n0.804371 0.180512 0.972564 O\n0.618641 0.369979 0.877495 O\n0.803567 0.651601 0.973104 O\n",
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"volume": 758.4292778153292,
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{
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{
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"structure_string": "Ni6 Se8\n1.0\n0.000000 4.995724 4.995724\n4.995724 0.000000 4.995724\n4.995724 4.995724 0.000000\nNi Se\n6 8\ndirect\n0.500000 0.500000 0.500000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.750000 0.750000 0.750000 Ni\n0.625000 0.125000 0.125000 Ni\n0.884014 0.884014 0.884014 Se\n0.884014 0.884014 0.347959 Se\n0.365986 0.365986 0.365986 Se\n0.365986 0.365986 0.902041 Se\n0.884014 0.347959 0.884014 Se\n0.365986 0.902041 0.365986 Se\n0.902041 0.365986 0.365986 Se\n0.347959 0.884014 0.884014 Se\n",
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{
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"structure_string": "La4 Cr4 Se12\n1.0\n4.006468 0.000000 0.000000\n0.000000 8.249370 0.000000\n0.000000 0.000000 13.840505\nLa Cr Se\n4 4 12\ndirect\n0.250000 0.095029 0.828865 La\n0.250000 0.595029 0.671135 La\n0.750000 0.904971 0.171135 La\n0.750000 0.404971 0.328865 La\n0.250000 0.339006 0.051977 Cr\n0.250000 0.839006 0.448023 Cr\n0.750000 0.660994 0.948023 Cr\n0.750000 0.160994 0.551977 Cr\n0.250000 0.191501 0.212209 Se\n0.250000 0.691501 0.287791 Se\n0.750000 0.808499 0.787791 Se\n0.750000 0.308499 0.712209 Se\n0.250000 0.340278 0.496425 Se\n0.250000 0.840278 0.003575 Se\n0.750000 0.659722 0.503575 Se\n0.750000 0.159722 0.996425 Se\n0.250000 0.487487 0.893789 Se\n0.250000 0.987487 0.606211 Se\n0.750000 0.512513 0.106211 Se\n0.750000 0.012513 0.393789 Se\n",
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{
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"structure_string": "Li12 Mn2 O9\n1.0\n5.761570 0.136467 -0.115429\n-2.763993 4.953627 0.143102\n-0.159941 0.139806 8.159661\nLi Mn O\n12 2 9\ndirect\n0.060393 0.700005 0.918658 Li\n0.288285 0.953468 0.580283 Li\n0.063655 0.346486 0.572792 Li\n0.037500 0.026558 0.261240 Li\n0.971294 0.997335 0.772025 Li\n0.320871 0.365650 0.918059 Li\n0.624821 0.681366 0.583094 Li\n0.375950 0.034821 0.088925 Li\n0.704233 0.714480 0.068825 Li\n0.923873 0.622088 0.402640 Li\n0.668529 0.068552 0.396830 Li\n0.939348 0.293113 0.078286 Li\n0.330518 0.619890 0.273211 Mn\n0.669239 0.301487 0.758799 Mn\n0.292089 0.919629 0.348254 O\n0.995488 0.344097 0.322850 O\n0.038860 0.020324 0.007834 O\n0.325373 0.647796 0.036522 O\n0.334361 0.285874 0.683042 O\n0.687083 0.745595 0.326019 O\n0.677155 0.383139 0.978983 O\n0.958340 0.638765 0.669208 O\n0.701134 0.047014 0.634247 O\n",
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{
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"structure_string": "Cs4 Cu2 H24 S4 O28\n1.0\n12.367520 0.000000 0.000000\n0.000000 6.820139 0.000000\n0.000000 3.442188 9.857062\nCs Cu H S O\n4 2 24 4 28\ndirect\n0.144824 0.681474 0.608764 Cs\n0.644824 0.318526 0.891236 Cs\n0.855176 0.318526 0.391236 Cs\n0.355176 0.681474 0.108764 Cs\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.406909 0.694563 0.637158 H\n0.906909 0.305437 0.862842 H\n0.593091 0.305437 0.362842 H\n0.093091 0.694563 0.137158 H\n0.375169 0.891382 0.717564 H\n0.875169 0.108618 0.782436 H\n0.624831 0.108618 0.282436 H\n0.124831 0.891382 0.217564 H\n0.571799 0.980135 0.186554 H\n0.071799 0.019865 0.313446 H\n0.428201 0.019865 0.813446 H\n0.928201 0.980135 0.686554 H\n0.215519 0.067730 0.316158 H\n0.715519 0.932270 0.183842 H\n0.784481 0.932270 0.683842 H\n0.284481 0.067730 0.816158 H\n0.563704 0.689839 0.400713 H\n0.063704 0.310161 0.099287 H\n0.436296 0.310161 0.599287 H\n0.936296 0.689839 0.900713 H\n0.631428 0.677378 0.529173 H\n0.131428 0.322622 0.970827 H\n0.368572 0.322622 0.470827 H\n0.868572 0.677378 0.029173 H\n0.326883 0.325457 0.877736 S\n0.826883 0.674543 0.622264 S\n0.673117 0.674543 0.122264 S\n0.173117 0.325457 0.377736 S\n0.261910 0.490595 0.902057 O\n0.761910 0.509405 0.597943 O\n0.738090 0.509405 0.097943 O\n0.238090 0.490595 0.402057 O\n0.383427 0.191969 0.998900 O\n0.883427 0.808031 0.501100 O\n0.616573 0.808031 0.001100 O\n0.116573 0.191969 0.498900 O\n0.403985 0.402522 0.761655 O\n0.903985 0.597478 0.738345 O\n0.596015 0.597478 0.238345 O\n0.096015 0.402522 0.261655 O\n0.366651 0.932347 0.810792 O\n0.866651 0.067653 0.689208 O\n0.633349 0.067653 0.189208 O\n0.133349 0.932347 0.310792 O\n0.387305 0.842344 0.603900 O\n0.887305 0.157656 0.896100 O\n0.612695 0.157656 0.396100 O\n0.112695 0.842344 0.103900 O\n0.261441 0.193657 0.333232 O\n0.761441 0.806343 0.166768 O\n0.738559 0.806343 0.666768 O\n0.238559 0.193657 0.833232 O\n0.559545 0.718250 0.487109 O\n0.059545 0.281750 0.012891 O\n0.440455 0.281750 0.512891 O\n0.940455 0.718250 0.987109 O\n",
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{
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"structure_string": "Ca4 Ti4 As4 O20\n1.0\n7.982536 0.000000 0.000000\n0.000000 5.974289 0.000000\n0.000000 0.257788 9.251182\nCa Ti As O\n4 4 4 20\ndirect\n0.059135 0.486775 0.941987 Ca\n0.409296 0.000168 0.381682 Ca\n0.559135 0.513225 0.058013 Ca\n0.909296 0.999832 0.618318 Ca\n0.009594 0.791919 0.267888 Ti\n0.502904 0.729402 0.725945 Ti\n0.509594 0.208081 0.732112 Ti\n0.002904 0.270598 0.274055 Ti\n0.320925 0.959760 0.018759 As\n0.149764 0.522356 0.571566 As\n0.820925 0.040240 0.981241 As\n0.649764 0.477644 0.428434 As\n0.158016 0.040365 0.241684 O\n0.348352 0.475967 0.645043 O\n0.658016 0.959635 0.758316 O\n0.848352 0.524033 0.354957 O\n0.473520 0.873225 0.147725 O\n0.016758 0.614608 0.700985 O\n0.973520 0.126775 0.852275 O\n0.516758 0.385392 0.299015 O\n0.431632 0.205302 0.929631 O\n0.090641 0.274512 0.494098 O\n0.931632 0.794698 0.070369 O\n0.590641 0.725488 0.505902 O\n0.363642 0.718882 0.898057 O\n0.166252 0.739646 0.446614 O\n0.863642 0.281118 0.101943 O\n0.666252 0.260354 0.553386 O\n0.128391 0.502096 0.200592 O\n0.370333 0.009106 0.648865 O\n0.628391 0.497904 0.799408 O\n0.870333 0.990894 0.351135 O\n",
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}
]
}