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{
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{
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{
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{
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{
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"structure_string": "Tb6 Ni1 Br10\n1.0\n7.358574 0.000000 0.000000\n-2.549747 8.814755 0.000000\n-1.126200 -3.385929 8.456963\nTb Ni Br\n6 1 10\ndirect\n0.121720 0.042556 0.754262 Tb\n0.878280 0.957444 0.245738 Tb\n0.975861 0.298630 0.095710 Tb\n0.024139 0.701370 0.904290 Tb\n0.360326 0.137983 0.179346 Tb\n0.639674 0.862017 0.820654 Tb\n0.000000 0.000000 0.000000 Ni\n0.550229 0.180213 0.913354 Br\n0.449771 0.819787 0.086646 Br\n0.364883 0.464551 0.275874 Br\n0.635117 0.535449 0.724126 Br\n0.260336 0.086609 0.463396 Br\n0.739664 0.913391 0.536604 Br\n0.791545 0.264757 0.355965 Br\n0.208455 0.735243 0.644035 Br\n0.086837 0.370579 0.822832 Br\n0.913163 0.629421 0.177168 Br\n",
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{
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"created_at": "2022-09-04T14:46:30.812520Z",
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"formula_full": "P4 H24 N4 O16",
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{
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"structure_string": "Co1 P4 H16 N2 O16\n1.0\n7.164632 0.000000 0.000000\n-0.002773 7.401260 0.000000\n-2.552466 -1.210426 7.292381\nCo P H N O\n1 4 16 2 16\ndirect\n0.000000 0.500000 0.000000 Co\n0.837562 0.250734 0.261734 P\n0.162438 0.749266 0.738266 P\n0.753651 0.782282 0.738809 P\n0.246349 0.217718 0.261191 P\n0.649094 0.828262 0.188973 H\n0.350906 0.171738 0.811027 H\n0.672387 0.598834 0.176314 H\n0.327613 0.401166 0.823686 H\n0.569281 0.714650 0.325493 H\n0.554271 0.317751 0.904440 H\n0.118226 0.704380 0.341762 H\n0.881774 0.295620 0.658238 H\n0.120491 0.836819 0.198179 H\n0.432143 0.733042 0.574714 H\n0.567857 0.266958 0.425286 H\n0.879509 0.163181 0.801821 H\n0.762690 0.017615 0.026252 H\n0.237310 0.982385 0.973748 H\n0.430719 0.285350 0.674507 H\n0.445729 0.682249 0.095560 H\n0.416429 0.294063 0.803865 N\n0.583571 0.705937 0.196135 N\n0.060842 0.720395 0.211654 O\n0.073841 0.236361 0.354527 O\n0.750976 0.052761 0.158924 O\n0.926159 0.763639 0.645473 O\n0.228502 0.023033 0.156608 O\n0.939158 0.279605 0.788346 O\n0.765121 0.301799 0.423115 O\n0.771498 0.976967 0.843392 O\n0.430615 0.243839 0.442325 O\n0.569385 0.756161 0.557675 O\n0.240814 0.368255 0.149923 O\n0.200580 0.616779 0.875985 O\n0.234879 0.698201 0.576885 O\n0.759186 0.631745 0.850077 O\n0.799420 0.383221 0.124015 O\n0.249024 0.947239 0.841076 O\n",
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{
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"structure_string": "Li12 Si12 Ni6 O36\n1.0\n7.131992 0.000000 0.000000\n0.000000 9.822248 0.000000\n0.000000 0.000000 10.040922\nLi Si Ni O\n12 12 6 36\ndirect\n0.788218 0.243620 0.000000 Li\n0.770407 0.768491 0.000000 Li\n0.288848 0.456823 0.225350 Li\n0.220752 0.035567 0.229187 Li\n0.779248 0.535567 0.270813 Li\n0.711152 0.956823 0.274650 Li\n0.229593 0.268491 0.500000 Li\n0.211782 0.743620 0.500000 Li\n0.711152 0.956823 0.725350 Li\n0.779248 0.535567 0.729187 Li\n0.220752 0.035567 0.770813 Li\n0.288848 0.456823 0.774650 Li\n0.980395 0.525756 0.000000 Si\n0.517099 0.969639 0.000000 Si\n0.023201 0.753156 0.226333 Si\n0.475963 0.743081 0.226718 Si\n0.524037 0.243081 0.273282 Si\n0.976799 0.253156 0.273667 Si\n0.482901 0.469639 0.500000 Si\n0.019605 0.025756 0.500000 Si\n0.976799 0.253156 0.726333 Si\n0.524037 0.243081 0.726718 Si\n0.475963 0.743081 0.773282 Si\n0.023201 0.753156 0.773667 Si\n0.248997 0.246537 0.000000 Ni\n0.980094 0.023332 0.000000 Ni\n0.518037 0.465711 0.000000 Ni\n0.019906 0.523332 0.500000 Ni\n0.481963 0.965711 0.500000 Ni\n0.751003 0.746537 0.500000 Ni\n0.306153 0.031291 0.000000 O\n0.697100 0.068494 0.000000 O\n0.189508 0.462085 0.000000 O\n0.798998 0.428834 0.000000 O\n0.045481 0.193935 0.130975 O\n0.556974 0.860504 0.123234 O\n0.944845 0.633237 0.125054 O\n0.444472 0.301744 0.133414 O\n0.946591 0.898637 0.172659 O\n0.536643 0.591876 0.178883 O\n0.750481 0.257957 0.276476 O\n0.249519 0.757957 0.223524 O\n0.463357 0.091876 0.321117 O\n0.053409 0.398637 0.327341 O\n0.555528 0.801744 0.366586 O\n0.055155 0.133237 0.374946 O\n0.443026 0.360504 0.376766 O\n0.954519 0.693935 0.369025 O\n0.693847 0.531291 0.500000 O\n0.302900 0.568494 0.500000 O\n0.201002 0.928834 0.500000 O\n0.810492 0.962085 0.500000 O\n0.954519 0.693935 0.630975 O\n0.443026 0.360504 0.623234 O\n0.055155 0.133237 0.625054 O\n0.555528 0.801744 0.633414 O\n0.053409 0.398637 0.672659 O\n0.463357 0.091876 0.678883 O\n0.249519 0.757957 0.776476 O\n0.750481 0.257957 0.723524 O\n0.536643 0.591876 0.821117 O\n0.946591 0.898637 0.827341 O\n0.444472 0.301744 0.866586 O\n0.944845 0.633237 0.874946 O\n0.556974 0.860504 0.876766 O\n0.045481 0.193935 0.869025 O\n",
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{
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"structure_string": "Zn2 Fe4 O10\n1.0\n1.879314 -5.249200 0.000000\n1.879314 5.249200 0.000000\n0.000000 0.000000 11.038242\nZn Fe O\n2 4 10\ndirect\n0.106186 0.893814 0.750000 Zn\n0.893814 0.106186 0.250000 Zn\n0.797168 0.202832 0.599865 Fe\n0.202832 0.797168 0.400135 Fe\n0.202832 0.797168 0.099865 Fe\n0.797168 0.202832 0.900135 Fe\n0.306614 0.693386 0.250000 O\n0.693386 0.306614 0.750000 O\n0.751753 0.248247 0.076022 O\n0.248247 0.751753 0.923978 O\n0.248247 0.751753 0.576022 O\n0.751753 0.248247 0.423978 O\n0.963094 0.036906 0.637501 O\n0.036906 0.963094 0.362499 O\n0.963094 0.036906 0.862499 O\n0.036906 0.963094 0.137501 O\n",
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"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 3.9205954973593995,
"density_atomic": 0.07346789668070994,
"volume": 217.78219770651242,
"volume_molar": 8.196969060067293,
"formula_full": "Zn2 Fe4 O10",
"formula_reduced": "ZnFe2O5",
"formula_anonymous": "AB2C5",
"energy": -106.07336279,
"energy_per_atom": -6.629585174375,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -90.17936279,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:42.961000Z",
"spacegroup": 63
},
{
"id": "mp-756187",
"created_at": "2022-09-04T14:46:30.833048Z",
"structure_string": "Li4 Fe2 S4\n1.0\n5.770735 0.000000 0.000000\n0.000000 5.770735 0.000000\n0.000000 0.000000 5.690816\nLi Fe S\n4 2 4\ndirect\n0.000000 0.500000 0.750000 Li\n0.500000 0.000000 0.750000 Li\n0.000000 0.500000 0.250000 Li\n0.500000 0.000000 0.250000 Li\n0.500000 0.500000 0.250000 Fe\n0.500000 0.500000 0.750000 Fe\n0.727919 0.272081 0.500000 S\n0.272081 0.272081 0.000000 S\n0.727919 0.727919 0.000000 S\n0.272081 0.727919 0.500000 S\n",
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"elements": [
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],
"chemical_system": "Fe-Li-S",
"density": 2.3457589061115653,
"density_atomic": 0.052767095955046375,
"volume": 189.5120400129515,
"volume_molar": 11.412681806727461,
"formula_full": "Li4 Fe2 S4",
"formula_reduced": "Li2FeS2",
"formula_anonymous": "AB2C2",
"energy": -52.01639458000001,
"energy_per_atom": -5.201639458000001,
"energy_above_hull": null,
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"energy_uncorrected": -50.00439458000001,
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"updated_at": "2021-11-28T01:37:38.420000Z",
"spacegroup": 132
},
{
"id": "mp-612946",
"created_at": "2022-09-04T14:46:30.834550Z",
"structure_string": "K2 Te2 O2 F6\n1.0\n5.888340 0.000000 0.000000\n0.000000 5.478632 0.000000\n0.000000 2.549486 7.735279\nK Te O F\n2 2 2 6\ndirect\n0.598386 0.322742 0.308911 K\n0.098386 0.677258 0.691089 K\n0.117855 0.859201 0.206253 Te\n0.617855 0.140799 0.793747 Te\n0.211991 0.586788 0.383910 O\n0.711991 0.413212 0.616090 O\n0.151824 0.656433 0.037057 F\n0.293256 0.208417 0.814518 F\n0.793256 0.791583 0.185482 F\n0.493688 0.959634 0.626996 F\n0.993688 0.040366 0.373004 F\n0.651824 0.343567 0.962943 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"K",
"Te",
"O",
"F"
],
"chemical_system": "F-K-O-Te",
"density": 3.1900191424627775,
"density_atomic": 0.048088391955447715,
"volume": 249.54047145343512,
"volume_molar": 12.5230653700779,
"formula_full": "K2 Te2 O2 F6",
"formula_reduced": "KTeOF3",
"formula_anonymous": "ABCD3",
"energy": -58.65300367,
"energy_per_atom": -4.887750305833333,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:37:32.920000Z",
"spacegroup": 4
}
]
}