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{
"id": "mp-1217617",
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{
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{
"id": "mp-1045119",
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"structure_string": "Al4 Ni12 O24\n1.0\n15.246506 0.055409 8.483621\n1.670833 4.728188 2.829439\n0.058643 0.043140 5.757419\nAl Ni O\n4 12 24\ndirect\n0.203192 0.630025 0.630025 Al\n0.885713 0.614298 0.614298 Al\n0.463475 0.369975 0.369975 Al\n0.780954 0.385702 0.385702 Al\n0.997596 0.496788 0.005481 Ni\n0.333333 0.500000 0.000000 Ni\n0.669071 0.503212 0.994519 Ni\n0.997680 0.005060 0.005060 Ni\n0.333333 0.000000 0.000000 Ni\n0.668987 0.994940 0.994940 Ni\n0.162692 0.004124 0.004124 Ni\n0.503975 0.995876 0.995876 Ni\n0.833333 0.000000 0.000000 Ni\n0.997596 0.005481 0.496788 Ni\n0.333333 0.000000 0.500000 Ni\n0.669071 0.994519 0.503212 Ni\n0.080018 0.753257 0.753257 O\n0.392439 0.774350 0.774351 O\n0.761608 0.738362 0.738362 O\n0.071431 0.240072 0.805586 O\n0.419685 0.241697 0.757668 O\n0.742195 0.251285 0.770592 O\n0.071431 0.805586 0.240072 O\n0.419685 0.757668 0.241698 O\n0.742195 0.770592 0.251285 O\n0.070775 0.241482 0.241482 O\n0.419208 0.242721 0.242721 O\n0.742039 0.251714 0.251714 O\n0.246982 0.758302 0.242333 O\n0.595235 0.759927 0.194414 O\n0.924471 0.748714 0.229408 O\n0.274228 0.225650 0.225650 O\n0.586649 0.246742 0.246743 O\n0.905058 0.261638 0.261638 O\n0.246982 0.242333 0.758302 O\n0.595235 0.194414 0.759928 O\n0.924471 0.229408 0.748714 O\n0.247459 0.757279 0.757279 O\n0.595892 0.758518 0.758518 O\n0.924627 0.748286 0.748286 O\n",
"nsites": 40,
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"elements": [
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"Ni",
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"chemical_system": "Al-Ni-O",
"density": 4.834042019386516,
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"volume": 410.91717476878716,
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"formula_full": "Al4 Ni12 O24",
"formula_reduced": "Al(NiO2)3",
"formula_anonymous": "AB3C6",
"energy": -264.63092301,
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"updated_at": "2021-11-28T01:39:01.653000Z",
"spacegroup": 164
},
{
"id": "mp-601420",
"created_at": "2022-09-04T14:48:22.233372Z",
"structure_string": "Ce4 Si8 Au16\n1.0\n4.327625 0.000000 0.000000\n0.000000 4.327625 0.000000\n0.000000 0.000000 27.673406\nCe Si Au\n4 8 16\ndirect\n0.000000 0.500000 0.748273 Ce\n0.500000 0.000000 0.251727 Ce\n0.500000 0.500000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.957990 Si\n0.000000 0.000000 0.458046 Si\n0.500000 0.000000 0.790121 Si\n0.500000 0.000000 0.706153 Si\n0.000000 0.500000 0.209879 Si\n0.000000 0.500000 0.293847 Si\n0.000000 0.000000 0.042010 Si\n0.000000 0.000000 0.541954 Si\n0.500000 0.000000 0.087149 Au\n0.500000 0.500000 0.662397 Au\n0.500000 0.500000 0.836298 Au\n0.000000 0.500000 0.086934 Au\n0.500000 0.000000 0.913066 Au\n0.000000 0.000000 0.661804 Au\n0.000000 0.500000 0.412786 Au\n0.500000 0.500000 0.337603 Au\n0.500000 0.000000 0.413118 Au\n0.000000 0.000000 0.338196 Au\n0.000000 0.000000 0.163022 Au\n0.500000 0.000000 0.587214 Au\n0.000000 0.000000 0.836978 Au\n0.500000 0.500000 0.163702 Au\n0.000000 0.500000 0.586882 Au\n0.000000 0.500000 0.912851 Au\n",
"nsites": 28,
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"elements": [
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"Si",
"Au"
],
"chemical_system": "Au-Ce-Si",
"density": 12.61275543116955,
"density_atomic": 0.05402517404508884,
"volume": 518.2769050708008,
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"formula_full": "Ce4 Si8 Au16",
"formula_reduced": "Ce(SiAu2)2",
"formula_anonymous": "AB2C4",
"energy": -132.02716051,
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"updated_at": "2021-11-28T01:39:38.221000Z",
"spacegroup": 115
},
{
"id": "mp-1026584",
"created_at": "2022-09-04T14:48:22.244246Z",
"structure_string": "Mg14 Cd1 Sn1\n1.0\n6.350711 0.000000 -0.000000\n-3.175355 5.499876 0.000000\n0.000000 -0.000000 10.489921\nMg Cd Sn\n14 1 1\ndirect\n0.166287 0.833143 0.125000 Mg\n0.167262 0.833631 0.625000 Mg\n0.666857 0.333713 0.125000 Mg\n0.666369 0.332738 0.625000 Mg\n0.666857 0.833143 0.125000 Mg\n0.666369 0.833631 0.625000 Mg\n0.333766 0.166234 0.377765 Mg\n0.333766 0.166234 0.872235 Mg\n0.333766 0.667533 0.377765 Mg\n0.333766 0.667533 0.872235 Mg\n0.832467 0.166234 0.377765 Mg\n0.832467 0.166234 0.872235 Mg\n0.833333 0.666667 0.376418 Mg\n0.833333 0.666667 0.873582 Mg\n0.166667 0.333333 0.625000 Cd\n0.166667 0.333333 0.125000 Sn\n",
"nsites": 16,
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"elements": [
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"Cd",
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],
"chemical_system": "Cd-Mg-Sn",
"density": 2.589613959936299,
"density_atomic": 0.04366892663324889,
"volume": 366.3932510724418,
"volume_molar": 13.79044832170166,
"formula_full": "Mg14 Cd1 Sn1",
"formula_reduced": "Mg14CdSn",
"formula_anonymous": "ABC14",
"energy": -28.08723001,
"energy_per_atom": -1.755451875625,
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"updated_at": "2021-11-28T01:39:37.677000Z",
"spacegroup": 187
},
{
"id": "mp-1029903",
"created_at": "2022-09-04T14:48:22.248447Z",
"structure_string": "Li4 Nb4 N8\n1.0\n4.252639 0.000000 0.000000\n0.000000 6.173841 0.000000\n0.000000 0.000000 7.419394\nLi Nb N\n4 4 8\ndirect\n0.750000 0.576317 0.606594 Li\n0.250000 0.423683 0.393406 Li\n0.250000 0.923683 0.106594 Li\n0.750000 0.076317 0.893406 Li\n0.750000 0.579780 0.134186 Nb\n0.250000 0.420220 0.865814 Nb\n0.250000 0.920220 0.634186 Nb\n0.750000 0.079780 0.365814 Nb\n0.250000 0.592424 0.646930 N\n0.750000 0.407576 0.353070 N\n0.750000 0.907576 0.146930 N\n0.250000 0.092424 0.853070 N\n0.250000 0.580254 0.102804 N\n0.750000 0.419746 0.897196 N\n0.750000 0.919746 0.602804 N\n0.250000 0.080254 0.397196 N\n",
"nsites": 16,
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"elements": [
"Li",
"Nb",
"N"
],
"chemical_system": "Li-N-Nb",
"density": 4.359774687063108,
"density_atomic": 0.0821367642413951,
"volume": 194.79705766076864,
"volume_molar": 7.331845630418657,
"formula_full": "Li4 Nb4 N8",
"formula_reduced": "LiNbN2",
"formula_anonymous": "ABC2",
"energy": -131.93371602,
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"updated_at": "2021-11-28T01:39:19.605000Z",
"spacegroup": 62
},
{
"id": "mp-1041518",
"created_at": "2022-09-04T14:48:22.252586Z",
"structure_string": "Ca2 W4 O8\n1.0\n-3.349379 3.349379 4.589552\n3.349379 -3.349379 4.589552\n3.349379 3.349379 -4.589552\nCa W O\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.375000 0.625000 0.750000 W\n0.875000 0.625000 0.250000 W\n0.375000 0.625000 0.250000 W\n0.375000 0.125000 0.750000 W\n0.578588 0.864952 0.713635 O\n0.135048 0.848683 0.713635 O\n0.135048 0.421412 0.286365 O\n0.598683 0.385048 0.213635 O\n0.614952 0.828588 0.213635 O\n0.614952 0.401317 0.786365 O\n0.151317 0.864952 0.286365 O\n0.171412 0.385048 0.786365 O\n",
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],
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"density": 7.607418092241254,
"density_atomic": 0.06797812217011441,
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"formula_full": "Ca2 W4 O8",
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"spacegroup": 141
},
{
"id": "mp-1247665",
"created_at": "2022-09-04T14:48:22.262510Z",
"structure_string": "Sr12 Ca20 Mn32 O80\n1.0\n11.206355 -0.027349 -0.110679\n-0.035626 15.571196 -0.048932\n-0.108614 -0.032129 11.194855\nSr Ca Mn O\n12 20 32 80\ndirect\n0.004632 0.115358 0.499645 Sr\n0.002909 0.116033 0.001002 Sr\n0.004060 0.618177 0.501353 Sr\n0.511694 0.375468 0.994787 Sr\n0.513130 0.375792 0.495026 Sr\n0.511801 0.875217 0.992640 Sr\n0.234512 0.386097 0.259563 Sr\n0.235722 0.385707 0.757927 Sr\n0.235223 0.883263 0.264112 Sr\n0.233844 0.117685 0.251983 Sr\n0.232353 0.119111 0.753113 Sr\n0.230714 0.621267 0.247207 Sr\n0.001594 0.610982 0.004509 Ca\n0.544377 0.129497 0.484446 Ca\n0.545451 0.129306 0.984590 Ca\n0.544037 0.629650 0.487476 Ca\n0.546365 0.629625 0.985564 Ca\n0.513666 0.873326 0.496997 Ca\n0.957179 0.384231 0.001349 Ca\n0.958365 0.385256 0.499511 Ca\n0.958516 0.883899 0.001721 Ca\n0.957518 0.883559 0.499395 Ca\n0.222286 0.889741 0.766431 Ca\n0.764502 0.375677 0.257408 Ca\n0.761822 0.375795 0.755764 Ca\n0.763075 0.876582 0.256420 Ca\n0.754143 0.873742 0.754067 Ca\n0.231387 0.619211 0.748134 Ca\n0.779119 0.120576 0.251381 Ca\n0.778670 0.120594 0.753919 Ca\n0.778165 0.620246 0.251060 Ca\n0.781702 0.619886 0.755885 Ca\n0.994277 0.995141 0.251514 Mn\n0.991776 0.994126 0.751283 Mn\n0.993333 0.497032 0.250067 Mn\n0.995642 0.496587 0.753050 Mn\n0.511348 0.990030 0.235787 Mn\n0.506076 0.988585 0.734343 Mn\n0.507552 0.494068 0.233374 Mn\n0.508173 0.495800 0.737775 Mn\n0.244315 0.997156 0.016784 Mn\n0.246781 0.995680 0.522320 Mn\n0.240176 0.501885 0.013991 Mn\n0.244227 0.501549 0.521789 Mn\n0.746869 0.001921 0.997201 Mn\n0.743348 0.001301 0.497640 Mn\n0.747135 0.503032 0.998525 Mn\n0.746140 0.503965 0.499054 Mn\n0.265534 0.246518 0.970225 Mn\n0.267281 0.245956 0.470914 Mn\n0.264969 0.743297 0.956268 Mn\n0.268043 0.745428 0.474367 Mn\n0.755316 0.248066 0.003138 Mn\n0.755206 0.247440 0.504121 Mn\n0.759834 0.747228 0.002188 Mn\n0.753007 0.748741 0.505151 Mn\n0.990554 0.252336 0.261455 Mn\n0.989785 0.252560 0.760904 Mn\n0.988644 0.751736 0.260384 Mn\n0.994330 0.751242 0.761356 Mn\n0.519270 0.251511 0.255871 Mn\n0.518451 0.251418 0.755335 Mn\n0.520150 0.750473 0.259771 Mn\n0.516180 0.746150 0.752409 Mn\n0.593431 0.250832 0.102536 O\n0.593128 0.250364 0.601750 O\n0.588547 0.752312 0.105090 O\n0.590508 0.755522 0.595759 O\n0.404647 0.204269 0.361923 O\n0.404358 0.204652 0.863001 O\n0.403645 0.701990 0.361790 O\n0.402388 0.689124 0.856827 O\n0.893913 0.239605 0.408297 O\n0.894346 0.239917 0.907809 O\n0.891180 0.740287 0.407885 O\n0.907252 0.734018 0.915666 O\n0.146156 0.248306 0.334466 O\n0.144598 0.248842 0.834411 O\n0.141820 0.746392 0.340431 O\n0.161831 0.751354 0.802612 O\n0.656976 0.224977 0.357465 O\n0.656898 0.224948 0.857969 O\n0.655338 0.721180 0.355320 O\n0.660167 0.726503 0.857986 O\n0.860794 0.273144 0.143706 O\n0.860602 0.273467 0.644029 O\n0.857524 0.774529 0.146260 O\n0.859603 0.773197 0.645264 O\n0.359865 0.512364 0.146847 O\n0.355299 0.512475 0.662460 O\n0.361903 0.002495 0.154233 O\n0.350507 0.000698 0.667962 O\n0.850012 0.481281 0.137571 O\n0.855733 0.483031 0.644726 O\n0.852826 0.981888 0.135929 O\n0.848641 0.979837 0.637398 O\n0.153386 0.003528 0.376324 O\n0.148225 0.004590 0.873063 O\n0.154264 0.507976 0.373154 O\n0.148943 0.510131 0.864320 O\n0.627548 0.028431 0.349091 O\n0.623845 0.025243 0.849983 O\n0.621925 0.524736 0.354824 O\n0.629482 0.525618 0.855078 O\n0.880294 0.010414 0.386341 O\n0.880213 0.011989 0.885553 O\n0.881231 0.513083 0.385488 O\n0.886678 0.515066 0.891667 O\n0.096236 0.477523 0.116886 O\n0.096313 0.474984 0.619005 O\n0.100617 0.975502 0.121237 O\n0.098285 0.971626 0.621400 O\n0.604936 0.501054 0.094239 O\n0.603824 0.501635 0.596199 O\n0.603793 0.999948 0.093655 O\n0.594151 0.996450 0.586732 O\n0.993186 0.375307 0.288886 O\n0.992315 0.376424 0.791800 O\n0.993507 0.874044 0.289299 O\n0.995521 0.873021 0.793652 O\n0.475051 0.373336 0.269899 O\n0.479655 0.373413 0.769253 O\n0.483116 0.874091 0.287886 O\n0.484065 0.870448 0.774287 O\n0.997552 0.126981 0.227787 O\n0.996525 0.126895 0.725865 O\n0.994827 0.627943 0.218543 O\n0.998849 0.626371 0.726428 O\n0.235714 0.128084 0.031107 O\n0.238740 0.127406 0.533124 O\n0.214708 0.631971 0.028286 O\n0.231245 0.630277 0.541257 O\n0.755689 0.125308 0.037738 O\n0.752795 0.124260 0.540857 O\n0.755096 0.626375 0.040305 O\n0.753875 0.627770 0.542068 O\n0.286469 0.374967 0.499941 O\n0.283468 0.375539 0.993609 O\n0.297998 0.873545 0.493544 O\n0.283658 0.872310 0.985065 O\n0.741879 0.375377 0.468754 O\n0.741395 0.376165 0.965580 O\n0.735547 0.875429 0.465512 O\n0.743625 0.874561 0.964800 O\n",
"nsites": 144,
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"elements": [
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"O"
],
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"density": 4.158026440178511,
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"volume": 1953.2453546202191,
"volume_molar": 8.168554489124359,
"formula_full": "Sr12 Ca20 Mn32 O80",
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"energy": -1110.1757420600002,
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