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{
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{
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"structure_string": "Sm4 Ag4 O10\n1.0\n-2.853706 2.970325 8.105515\n2.853706 -2.970325 8.105515\n2.853706 2.970325 -8.105515\nSm Ag O\n4 4 10\ndirect\n0.874770 0.399797 0.516968 Sm\n0.125230 0.642198 0.525026 Sm\n0.382828 0.899797 0.525026 Sm\n0.617172 0.142198 0.516968 Sm\n0.000000 0.989199 0.989199 Ag\n0.500000 0.489199 0.989199 Ag\n0.765211 0.775646 0.040857 Ag\n0.234789 0.275646 0.010435 Ag\n0.778534 0.796039 0.486486 O\n0.221466 0.707953 0.017506 O\n0.809553 0.296039 0.017506 O\n0.190447 0.207953 0.486486 O\n0.746734 0.785583 0.786529 O\n0.253266 0.039795 0.038849 O\n0.499054 0.285583 0.038849 O\n0.500946 0.539795 0.786529 O\n0.837987 0.199790 0.537777 O\n0.162013 0.699790 0.361804 O\n",
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"formula_full": "Sm4 Ag4 O10",
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{
"id": "mp-1224644",
"created_at": "2022-09-04T14:45:17.488906Z",
"structure_string": "Gd1 Ho1 Al6\n1.0\n3.138366 -5.435810 0.000000\n3.138366 5.435810 0.000000\n0.000000 0.000000 4.594601\nGd Ho Al\n1 1 6\ndirect\n0.333333 0.666667 0.500000 Gd\n0.000000 0.000000 0.000000 Ho\n0.372207 0.186103 0.500000 Al\n0.813897 0.186103 0.500000 Al\n0.813897 0.627793 0.500000 Al\n0.960399 0.480200 0.000000 Al\n0.519800 0.480200 0.000000 Al\n0.519800 0.039601 0.000000 Al\n",
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"formula_full": "Gd1 Ho1 Al6",
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{
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"created_at": "2022-09-04T14:45:21.679525Z",
"structure_string": "Mn2 Cr1 Fe1\n1.0\n-4.761419 5.151687 6.793831\n4.761419 -5.151687 6.793831\n4.761419 5.151687 -6.793831\nMn Cr Fe\n2 1 1\ndirect\n0.271537 0.000000 0.271537 Mn\n0.728463 0.000000 0.728463 Mn\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Fe\n",
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{
"id": "mp-1205972",
"created_at": "2022-09-04T14:45:17.505755Z",
"structure_string": "Mn1 Zn3 F6\n1.0\n-2.971036 -4.401015 0.013301\n-4.476989 5.469085 -0.078561\n0.354716 0.377234 -11.215881\nMn Zn F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.905978 0.247852 0.922066 F\n0.094022 0.752148 0.077934 F\n0.935991 0.977070 0.651185 F\n0.064009 0.022930 0.348815 F\n0.683729 0.801931 0.932089 F\n0.316271 0.198069 0.067911 F\n",
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{
"id": "mp-1568829",
"created_at": "2022-09-04T14:45:17.542636Z",
"structure_string": "Fe8 O2 F12\n1.0\n-0.001425 0.035820 5.179527\n7.209835 -0.054404 -0.003566\n-0.048721 7.109331 0.046760\nFe O F\n8 2 12\ndirect\n0.554807 0.490562 0.252219 Fe\n0.443859 0.509818 0.747355 Fe\n0.958147 0.738457 0.014395 Fe\n0.467823 0.022883 0.745177 Fe\n0.531229 0.976011 0.249334 Fe\n0.055284 0.265671 0.496921 Fe\n0.037894 0.256153 0.985363 Fe\n0.944114 0.748165 0.505356 Fe\n0.246211 0.251388 0.746021 O\n0.748773 0.747328 0.250282 O\n0.873145 0.304399 0.242344 F\n0.363511 0.228074 0.276012 F\n0.132181 0.698387 0.760789 F\n0.642526 0.771079 0.729113 F\n0.740948 0.050161 0.972826 F\n0.761401 0.054368 0.521234 F\n0.744885 0.466309 0.547067 F\n0.744270 0.469607 0.941501 F\n0.252385 0.524563 0.057599 F\n0.249502 0.539014 0.451530 F\n0.245892 0.955760 0.027271 F\n0.261213 0.931842 0.480294 F\n",
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{
"id": "mp-29736",
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"structure_string": "Y2 Al2 Ge2\n1.0\n2.036596 -5.236052 0.000000\n2.036596 5.236052 0.000000\n0.000000 0.000000 5.786273\nY Al Ge\n2 2 2\ndirect\n0.310256 0.689744 0.250000 Y\n0.689744 0.310256 0.750000 Y\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.394401 0.605599 0.750000 Ge\n0.605599 0.394401 0.250000 Ge\n",
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{
"id": "mp-1097712",
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"structure_string": "Na4 W4 O10\n1.0\n5.609259 0.000000 0.000000\n-0.097490 5.811004 0.000000\n-2.733126 -2.848798 7.842800\nNa W O\n4 4 10\ndirect\n0.086017 0.609458 0.228901 Na\n0.916112 0.411833 0.793446 Na\n0.621557 0.093949 0.207885 Na\n0.363448 0.901771 0.774733 Na\n0.994358 0.999888 0.004295 W\n0.490146 0.494746 0.996827 W\n0.386894 0.272954 0.499516 W\n0.631305 0.693934 0.500431 W\n0.737236 0.241720 0.011559 O\n0.200201 0.221423 0.957075 O\n0.783459 0.764132 0.038014 O\n0.251528 0.756779 0.992438 O\n0.159085 0.163021 0.258738 O\n0.808142 0.828064 0.740984 O\n0.568889 0.593928 0.259409 O\n0.400588 0.390447 0.739775 O\n0.367247 0.914821 0.498101 O\n0.733793 0.333931 0.497871 O\n",
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{
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{
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{
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"structure_string": "Mg4 Ni8 O16\n1.0\n2.896973 0.000000 0.000000\n0.000000 8.659506 0.000000\n0.000000 0.000000 10.187092\nMg Ni O\n4 8 16\ndirect\n0.250000 0.744510 0.839214 Mg\n0.750000 0.255490 0.160786 Mg\n0.250000 0.244510 0.660786 Mg\n0.750000 0.755490 0.339214 Mg\n0.750000 0.913898 0.600000 Ni\n0.250000 0.586102 0.100000 Ni\n0.750000 0.413898 0.900000 Ni\n0.250000 0.086102 0.400000 Ni\n0.250000 0.060614 0.884668 Ni\n0.750000 0.939386 0.115332 Ni\n0.250000 0.560614 0.615332 Ni\n0.750000 0.439386 0.384668 Ni\n0.750000 0.404321 0.574812 O\n0.250000 0.595679 0.425188 O\n0.750000 0.904321 0.925188 O\n0.250000 0.095679 0.074812 O\n0.750000 0.527211 0.212618 O\n0.250000 0.472789 0.787382 O\n0.750000 0.027211 0.287382 O\n0.250000 0.972789 0.712618 O\n0.750000 0.121316 0.532508 O\n0.250000 0.878684 0.467492 O\n0.750000 0.621316 0.967492 O\n0.250000 0.378684 0.032508 O\n0.250000 0.288624 0.322732 O\n0.750000 0.711376 0.677268 O\n0.750000 0.211376 0.822732 O\n0.250000 0.788624 0.177268 O\n",
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"volume": 255.55700709713514,
"volume_molar": 5.4964295319402385,
"formula_full": "Mg4 Ni8 O16",
"formula_reduced": "Mg(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -173.93312455,
"energy_per_atom": -6.211897305357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.61312455,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.001224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.249000Z",
"spacegroup": 62
}
]
}