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{
"id": "mp-1357486",
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"structure_string": "Re8 Ni4 O24\n1.0\n5.556258 0.000000 0.000000\n-2.418831 6.836366 0.000000\n-0.304836 -3.655905 10.427773\nRe Ni O\n8 4 24\ndirect\n0.017097 0.017328 0.242250 Re\n0.982903 0.982672 0.757750 Re\n0.351344 0.343631 0.574635 Re\n0.018415 0.493407 0.755300 Re\n0.312610 0.306096 0.093545 Re\n0.687390 0.693904 0.906455 Re\n0.981585 0.506593 0.244700 Re\n0.648656 0.656369 0.425365 Re\n0.685055 0.158642 0.426568 Ni\n0.314945 0.841358 0.573432 Ni\n0.641352 0.169192 0.910374 Ni\n0.358648 0.830808 0.089626 Ni\n0.582701 0.863392 0.961921 O\n0.390402 0.154642 0.276042 O\n0.014344 0.833000 0.423966 O\n0.924413 0.212345 0.289008 O\n0.568701 0.850882 0.469951 O\n0.431299 0.149118 0.530049 O\n0.985656 0.167000 0.576034 O\n0.609598 0.845358 0.723958 O\n0.728175 0.493253 0.610048 O\n0.350546 0.165090 0.755987 O\n0.909990 0.195260 0.802718 O\n0.241409 0.522969 0.636478 O\n0.417299 0.136608 0.038079 O\n0.780520 0.495195 0.859331 O\n0.310813 0.499499 0.904049 O\n0.941702 0.170676 0.058971 O\n0.058298 0.829324 0.941029 O\n0.689187 0.500501 0.095951 O\n0.219480 0.504805 0.140669 O\n0.090010 0.804740 0.197282 O\n0.758591 0.477031 0.363522 O\n0.649454 0.834910 0.244013 O\n0.271825 0.506747 0.389952 O\n0.075587 0.787655 0.710992 O\n",
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"formula_full": "Re8 Ni4 O24",
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"updated_at": "2021-11-28T01:34:55.423000Z",
"spacegroup": 2
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{
"id": "mp-29905",
"created_at": "2022-09-04T14:40:19.128776Z",
"structure_string": "Mn36 Nb8 Ge32\n1.0\n5.073213 0.000000 0.000000\n0.000000 13.200191 0.000000\n0.000000 0.000000 16.037408\nMn Nb Ge\n36 8 32\ndirect\n0.494092 0.865715 0.174659 Mn\n0.994092 0.134285 0.825341 Mn\n0.005908 0.365715 0.325341 Mn\n0.505908 0.634285 0.674659 Mn\n0.505908 0.134285 0.825341 Mn\n0.005908 0.865715 0.174659 Mn\n0.994092 0.634285 0.674659 Mn\n0.494092 0.365715 0.325341 Mn\n0.498559 0.560570 0.121906 Mn\n0.998559 0.439430 0.878094 Mn\n0.001441 0.060570 0.378094 Mn\n0.501441 0.939430 0.621906 Mn\n0.501441 0.439430 0.878094 Mn\n0.001441 0.560570 0.121906 Mn\n0.998559 0.939430 0.621906 Mn\n0.498559 0.060570 0.378094 Mn\n0.750000 0.566146 0.304057 Mn\n0.250000 0.433854 0.695943 Mn\n0.750000 0.066146 0.195943 Mn\n0.250000 0.933854 0.804057 Mn\n0.750000 0.635413 0.841814 Mn\n0.250000 0.364587 0.158186 Mn\n0.750000 0.135413 0.658186 Mn\n0.250000 0.864587 0.341814 Mn\n0.750000 0.954044 0.907502 Mn\n0.250000 0.045956 0.092498 Mn\n0.750000 0.454044 0.592498 Mn\n0.250000 0.545956 0.407502 Mn\n0.750000 0.625573 0.504639 Mn\n0.250000 0.374427 0.495361 Mn\n0.750000 0.125573 0.995361 Mn\n0.250000 0.874427 0.004639 Mn\n0.750000 0.811240 0.751358 Mn\n0.250000 0.188760 0.248642 Mn\n0.750000 0.311240 0.748642 Mn\n0.250000 0.688760 0.251358 Mn\n0.750000 0.863720 0.457863 Nb\n0.250000 0.136280 0.542137 Nb\n0.750000 0.363720 0.042137 Nb\n0.250000 0.636280 0.957863 Nb\n0.750000 0.750295 0.027785 Nb\n0.250000 0.249705 0.972215 Nb\n0.750000 0.250295 0.472215 Nb\n0.250000 0.749705 0.527785 Nb\n0.504022 0.709018 0.381028 Ge\n0.004022 0.290982 0.618972 Ge\n0.995978 0.209018 0.118972 Ge\n0.495978 0.790982 0.881028 Ge\n0.495978 0.290982 0.618972 Ge\n0.995978 0.709018 0.381028 Ge\n0.004022 0.790982 0.881028 Ge\n0.504022 0.209018 0.118972 Ge\n0.750000 0.705192 0.196874 Ge\n0.250000 0.294808 0.803126 Ge\n0.750000 0.205192 0.303126 Ge\n0.250000 0.794808 0.696874 Ge\n0.750000 0.916973 0.300056 Ge\n0.250000 0.083027 0.699944 Ge\n0.750000 0.416973 0.199944 Ge\n0.250000 0.583027 0.800056 Ge\n0.750000 0.554073 0.982640 Ge\n0.250000 0.445927 0.017360 Ge\n0.750000 0.054073 0.517360 Ge\n0.250000 0.945927 0.482640 Ge\n0.750000 0.953630 0.064325 Ge\n0.250000 0.046370 0.935675 Ge\n0.750000 0.453630 0.435675 Ge\n0.250000 0.546370 0.564325 Ge\n0.750000 0.771201 0.602572 Ge\n0.250000 0.228799 0.397428 Ge\n0.750000 0.271201 0.897428 Ge\n0.250000 0.728799 0.102572 Ge\n0.750000 0.993397 0.756229 Ge\n0.250000 0.006603 0.243771 Ge\n0.750000 0.493397 0.743771 Ge\n0.250000 0.506603 0.256229 Ge\n",
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"elements": [
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"Nb",
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],
"chemical_system": "Ge-Mn-Nb",
"density": 7.801100535472434,
"density_atomic": 0.07076460752669624,
"volume": 1073.9832051118024,
"volume_molar": 8.510102677709506,
"formula_full": "Mn36 Nb8 Ge32",
"formula_reduced": "Mn9(NbGe4)2",
"formula_anonymous": "A2B8C9",
"energy": -573.29508606,
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"updated_at": "2021-11-28T01:34:55.286000Z",
"spacegroup": 62
},
{
"id": "mp-1247656",
"created_at": "2022-09-04T14:40:19.130682Z",
"structure_string": "Ca4 Mn3 Al1 O11\n1.0\n0.000000 0.000000 3.782836\n7.646341 0.000000 0.000000\n0.000000 7.646341 0.000000\nCa Mn Al O\n4 3 1 11\ndirect\n0.500000 0.266569 0.266569 Ca\n0.500000 0.266569 0.733431 Ca\n0.500000 0.733431 0.266569 Ca\n0.500000 0.733431 0.733431 Ca\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.238003 0.000000 O\n0.000000 0.250460 0.500000 O\n0.000000 0.761997 0.000000 O\n0.000000 0.749540 0.500000 O\n0.000000 0.000000 0.238003 O\n0.000000 0.000000 0.761997 O\n0.000000 0.500000 0.250460 O\n0.000000 0.500000 0.749540 O\n",
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"elements": [
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],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.9649828226300436,
"density_atomic": 0.08590704157680873,
"volume": 221.16929708273412,
"volume_molar": 7.010066520118328,
"formula_full": "Ca4 Mn3 Al1 O11",
"formula_reduced": "Ca4Mn3AlO11",
"formula_anonymous": "AB3C4D11",
"energy": -143.02904665,
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},
{
"id": "mp-849374",
"created_at": "2022-09-04T14:40:19.131438Z",
"structure_string": "Li10 Mg12 Fe1 P12 O48\n1.0\n5.967169 0.000000 0.000000\n0.019027 10.254179 0.000000\n0.070479 0.007296 14.261719\nLi Mg Fe P O\n10 12 1 12 48\ndirect\n0.500113 0.000018 0.333381 Li\n0.999931 0.999843 0.666610 Li\n0.499887 0.999982 0.666619 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000069 0.000157 0.333390 Li\n0.000237 0.499792 0.166471 Li\n0.999763 0.500208 0.833529 Li\n0.499459 0.499982 0.166615 Li\n0.500541 0.500018 0.833385 Li\n0.750062 0.777920 0.827373 Mg\n0.749459 0.778176 0.160527 Mg\n0.755865 0.778043 0.494278 Mg\n0.249745 0.722111 0.994065 Mg\n0.249252 0.722904 0.327248 Mg\n0.247442 0.722390 0.660616 Mg\n0.750748 0.277096 0.672752 Mg\n0.750255 0.277889 0.005935 Mg\n0.752558 0.277610 0.339384 Mg\n0.249938 0.222080 0.172627 Mg\n0.250541 0.221824 0.839473 Mg\n0.244135 0.221957 0.505722 Mg\n0.500000 0.500000 0.500000 Fe\n0.250143 0.904587 0.805927 P\n0.249958 0.904596 0.139368 P\n0.250623 0.904573 0.472676 P\n0.750048 0.595454 0.972685 P\n0.747788 0.595723 0.305290 P\n0.757588 0.596207 0.640012 P\n0.249952 0.404546 0.027315 P\n0.252212 0.404277 0.694710 P\n0.242412 0.403793 0.359988 P\n0.750042 0.095404 0.860632 P\n0.749857 0.095413 0.194073 P\n0.749377 0.095427 0.527324 P\n0.749792 0.953610 0.232304 O\n0.750076 0.953610 0.899033 O\n0.749495 0.953668 0.565678 O\n0.249978 0.897940 0.913906 O\n0.249584 0.897936 0.247046 O\n0.249920 0.897990 0.580443 O\n0.044611 0.833808 0.760545 O\n0.456086 0.833204 0.759906 O\n0.044498 0.833434 0.093628 O\n0.045114 0.834085 0.426503 O\n0.456037 0.833415 0.093238 O\n0.456677 0.832901 0.426973 O\n0.543934 0.667142 0.258472 O\n0.955640 0.666373 0.260957 O\n0.544416 0.666606 0.926914 O\n0.545106 0.665474 0.593608 O\n0.956049 0.666559 0.926793 O\n0.954684 0.672039 0.596013 O\n0.749941 0.602076 0.080484 O\n0.751083 0.602318 0.748090 O\n0.739631 0.603834 0.412971 O\n0.249801 0.546358 0.065628 O\n0.250361 0.546350 0.732239 O\n0.256376 0.546626 0.395834 O\n0.750199 0.453642 0.934372 O\n0.743624 0.453374 0.604166 O\n0.749639 0.453650 0.267761 O\n0.250059 0.397924 0.919516 O\n0.260369 0.396166 0.587029 O\n0.248917 0.397682 0.251910 O\n0.044360 0.333627 0.739043 O\n0.043951 0.333441 0.073207 O\n0.456066 0.332858 0.741528 O\n0.455584 0.333394 0.073086 O\n0.045316 0.327961 0.403987 O\n0.454894 0.334526 0.406392 O\n0.543323 0.167099 0.573027 O\n0.954886 0.165915 0.573497 O\n0.543914 0.166796 0.240094 O\n0.543963 0.166585 0.906762 O\n0.955502 0.166566 0.906372 O\n0.955389 0.166192 0.239455 O\n0.750080 0.102010 0.419557 O\n0.750022 0.102060 0.086094 O\n0.750416 0.102064 0.752954 O\n0.250505 0.046332 0.434322 O\n0.250208 0.046390 0.767696 O\n0.249924 0.046390 0.100967 O\n",
"nsites": 83,
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"formula_full": "Li10 Mg12 Fe1 P12 O48",
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"energy": -592.10649556,
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{
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"created_at": "2022-09-04T14:40:19.136245Z",
"structure_string": "La2 Cd6 As6\n1.0\n-2.248517 -3.894233 0.000000\n-2.239256 3.888921 0.000000\n0.000000 0.000000 -21.716402\nLa Cd As\n2 6 6\ndirect\n0.002029 0.001168 0.499851 La\n0.002029 0.001168 0.000149 La\n0.667263 0.334895 0.125360 Cd\n0.336058 0.668066 0.874805 Cd\n0.336058 0.668066 0.625195 Cd\n0.667263 0.334895 0.374640 Cd\n0.727087 0.366283 0.750000 Cd\n0.361686 0.726695 0.250000 Cd\n0.669317 0.334744 0.577220 As\n0.334526 0.668225 0.422532 As\n0.334526 0.668225 0.077468 As\n0.669317 0.334744 0.922780 As\n0.396180 0.699400 0.750000 As\n0.697962 0.398628 0.250000 As\n",
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"formula_full": "La2 Cd6 As6",
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"energy": -50.84462778,
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"updated_at": "2021-11-28T01:34:56.034000Z",
"spacegroup": 40
},
{
"id": "mp-1518514",
"created_at": "2022-09-04T14:40:19.412718Z",
"structure_string": "Sr1 Ca1 Dy1 Mn1 O6\n1.0\n0.000000 -4.086074 -4.086074\n4.086074 0.000000 -4.086074\n4.086074 -4.086074 -0.000000\nSr Ca Dy Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n-0.000000 -0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Mn\n0.732486 0.267514 0.267514 O\n0.267514 0.732486 0.732486 O\n0.732486 0.267514 0.732486 O\n0.267514 0.732486 0.267514 O\n0.732486 0.732486 0.267514 O\n0.267514 0.267514 0.732486 O\n",
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"formula_full": "Sr1 Ca1 Dy1 Mn1 O6",
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{
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"structure_string": "Lu8 Re4 C8\n1.0\n4.989328 0.000000 0.000000\n0.000000 6.482753 0.000000\n0.000000 0.000000 9.677060\nLu Re C\n8 4 8\ndirect\n0.250000 0.820456 0.942961 Lu\n0.250000 0.320456 0.557039 Lu\n0.750000 0.179544 0.057039 Lu\n0.750000 0.679544 0.442961 Lu\n0.250000 0.467202 0.218729 Lu\n0.250000 0.967202 0.281271 Lu\n0.750000 0.532798 0.781271 Lu\n0.750000 0.032798 0.718729 Lu\n0.250000 0.279785 0.869442 Re\n0.250000 0.779785 0.630558 Re\n0.750000 0.720215 0.130558 Re\n0.750000 0.220215 0.369442 Re\n0.250000 0.046549 0.740525 C\n0.250000 0.546549 0.759475 C\n0.750000 0.953451 0.259475 C\n0.750000 0.453451 0.240525 C\n0.250000 0.672485 0.443677 C\n0.250000 0.172485 0.056323 C\n0.750000 0.327515 0.556323 C\n0.750000 0.827515 0.943677 C\n",
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{
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]
}