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{
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{
"id": "mp-1206916",
"created_at": "2022-09-04T14:39:05.955421Z",
"structure_string": "Tl2 Fe1 S2\n1.0\n6.233084 0.000000 0.000000\n0.000000 6.233084 0.000000\n-3.116542 -3.116542 4.043655\nTl Fe S\n2 1 2\ndirect\n0.250000 0.750000 0.500000 Tl\n0.750000 0.250000 0.500000 Tl\n0.000000 0.000000 0.000000 Fe\n0.262908 0.262908 0.525817 S\n0.737092 0.737092 0.474183 S\n",
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"volume": 157.10139968389834,
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{
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"structure_string": "Na2 Zr1 N2\n1.0\n1.678643 -2.907495 0.000000\n1.678643 2.907495 0.000000\n0.000000 0.000000 8.885520\nNa Zr N\n2 1 2\ndirect\n0.666667 0.333333 0.293268 Na\n0.333333 0.666667 0.706732 Na\n0.000000 0.000000 0.000000 Zr\n0.666667 0.333333 0.868626 N\n0.333333 0.666667 0.131374 N\n",
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{
"id": "mp-1333085",
"created_at": "2022-09-04T14:39:06.068992Z",
"structure_string": "Sr2 Mg2 Co2 P4 O16\n1.0\n5.543862 0.000000 0.000000\n-1.006126 6.882315 0.000000\n-1.911851 -3.632605 8.428751\nSr Mg Co P O\n2 2 2 4 16\ndirect\n0.200050 0.750818 0.051777 Sr\n0.799950 0.249182 0.948223 Sr\n0.337314 0.732215 0.649841 Mg\n0.662686 0.267785 0.350159 Mg\n0.077196 0.289624 0.558598 Co\n0.922804 0.710376 0.441402 Co\n0.159042 0.188515 0.237346 P\n0.840958 0.811485 0.762654 P\n0.540738 0.721499 0.303582 P\n0.459262 0.278501 0.696418 P\n0.930085 0.664613 0.887409 O\n0.450688 0.263174 0.211337 O\n0.898050 0.036417 0.761159 O\n0.259716 0.420842 0.694259 O\n0.549312 0.736826 0.788663 O\n0.426422 0.170279 0.576092 O\n0.573578 0.829721 0.423908 O\n0.393898 0.129927 0.865957 O\n0.101950 0.963583 0.238841 O\n0.606102 0.870073 0.134043 O\n0.069915 0.335387 0.112591 O\n0.979222 0.194408 0.398325 O\n0.020778 0.805592 0.601675 O\n0.256545 0.583416 0.367858 O\n0.740284 0.579158 0.305741 O\n0.743455 0.416584 0.632142 O\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.08084686175202242,
"volume": 321.5956616813218,
"volume_molar": 7.448824394039455,
"formula_full": "Sr2 Mg2 Co2 P4 O16",
"formula_reduced": "SrMgCo(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -104.84547685,
"energy_per_atom": -4.032518340384615,
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"updated_at": "2021-11-28T01:34:31.691000Z",
"spacegroup": 2
},
{
"id": "mp-1208478",
"created_at": "2022-09-04T14:39:06.322223Z",
"structure_string": "Tb16 Mg4 Rh4\n1.0\n0.000000 6.883996 6.883996\n6.883996 0.000000 6.883996\n6.883996 6.883996 0.000000\nTb Mg Rh\n16 4 4\ndirect\n0.348062 0.348062 0.348062 Tb\n0.348062 0.348062 0.955814 Tb\n0.348062 0.955814 0.348062 Tb\n0.955814 0.348062 0.348062 Tb\n0.813059 0.186941 0.186941 Tb\n0.186941 0.813059 0.813059 Tb\n0.186941 0.813059 0.186941 Tb\n0.813059 0.186941 0.813059 Tb\n0.186941 0.186941 0.813059 Tb\n0.813059 0.813059 0.186941 Tb\n0.935346 0.564654 0.564654 Tb\n0.564654 0.935346 0.935346 Tb\n0.564654 0.935346 0.564654 Tb\n0.935346 0.564654 0.935346 Tb\n0.564654 0.564654 0.935346 Tb\n0.935346 0.935346 0.564654 Tb\n0.579578 0.579578 0.579578 Mg\n0.579578 0.579578 0.261267 Mg\n0.579578 0.261267 0.579578 Mg\n0.261267 0.579578 0.579578 Mg\n0.142398 0.142398 0.142398 Rh\n0.142398 0.142398 0.572805 Rh\n0.142398 0.572805 0.142398 Rh\n0.572805 0.142398 0.142398 Rh\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Mg-Rh-Tb",
"density": 7.766612802679243,
"density_atomic": 0.036784039317501106,
"volume": 652.4568928617168,
"volume_molar": 16.371613536022906,
"formula_full": "Tb16 Mg4 Rh4",
"formula_reduced": "Tb4MgRh",
"formula_anonymous": "ABC4",
"energy": -119.40547034,
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"updated_at": "2021-11-28T01:34:23.910000Z",
"spacegroup": 216
},
{
"id": "mp-1303410",
"created_at": "2022-09-04T14:39:06.326430Z",
"structure_string": "Li8 Co6 Ni2 O16\n1.0\n-5.858099 0.041625 0.034589\n0.053052 -3.362102 -4.789614\n0.018707 -6.670549 4.752354\nLi Co Ni O\n8 6 2 16\ndirect\n0.000989 0.996487 0.502316 Li\n0.497318 0.504200 0.998003 Li\n0.250001 0.751364 0.249540 Li\n0.749448 0.248657 0.750004 Li\n0.492857 0.000133 0.504158 Li\n0.004864 0.505110 0.995961 Li\n0.251177 0.248543 0.751635 Li\n0.751074 0.748820 0.246434 Li\n0.006102 0.499194 0.500628 Co\n0.492358 0.995353 0.996260 Co\n0.250425 0.749166 0.747825 Co\n0.247166 0.252685 0.251112 Co\n0.752147 0.749155 0.750921 Co\n0.747940 0.250203 0.246511 Co\n0.503623 0.499671 0.500697 Ni\n0.999731 0.998723 0.000566 Ni\n0.012404 0.485572 0.261884 O\n0.483656 0.995062 0.748186 O\n0.020214 0.503119 0.735008 O\n0.482136 0.020875 0.253403 O\n0.232741 0.269537 0.483681 O\n0.742220 0.758211 0.988966 O\n0.236200 0.726810 0.513170 O\n0.735903 0.236986 0.012048 O\n0.000303 0.965251 0.752126 O\n0.486197 0.477275 0.253547 O\n0.011882 0.025600 0.250946 O\n0.501674 0.533848 0.745923 O\n0.770115 0.269105 0.490542 O\n0.257521 0.764251 0.986332 O\n0.776540 0.723237 0.509764 O\n0.253088 0.247800 0.021903 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.628435231564619,
"density_atomic": 0.11398515654616032,
"volume": 280.7383081238392,
"volume_molar": 5.283267525768785,
"formula_full": "Li8 Co6 Ni2 O16",
"formula_reduced": "Li4Co3NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -200.86008266,
"energy_per_atom": -6.276877583125,
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"updated_at": "2021-11-28T01:34:30.049000Z",
"spacegroup": 1
},
{
"id": "mp-1192299",
"created_at": "2022-09-04T14:39:06.312692Z",
"structure_string": "Sb8 Br2 O12\n1.0\n2.069363 9.582824 0.000000\n-2.069363 9.582824 0.000000\n0.000000 3.594375 10.253383\nSb Br O\n8 2 12\ndirect\n0.266948 0.266948 0.823826 Sb\n0.733052 0.733052 0.176174 Sb\n0.497057 0.497057 0.716613 Sb\n0.502943 0.502943 0.283387 Sb\n0.079272 0.079272 0.023679 Sb\n0.920728 0.920728 0.976321 Sb\n0.309978 0.309978 0.345754 Sb\n0.690022 0.690022 0.654246 Sb\n0.108550 0.108550 0.484315 Br\n0.891450 0.891450 0.515685 Br\n0.265634 0.265634 0.198669 O\n0.734366 0.734366 0.801331 O\n0.032186 0.032186 0.219674 O\n0.967814 0.967814 0.780326 O\n0.430021 0.430021 0.914868 O\n0.569979 0.569979 0.085132 O\n0.203360 0.203360 0.702960 O\n0.796640 0.796640 0.297040 O\n0.186257 0.186257 0.000072 O\n0.813743 0.813743 0.999928 O\n0.414800 0.414800 0.223269 O\n0.585200 0.585200 0.776731 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Br",
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],
"chemical_system": "Br-O-Sb",
"density": 5.414099236301328,
"density_atomic": 0.054099756887603705,
"volume": 406.6561712228513,
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"formula_full": "Sb8 Br2 O12",
"formula_reduced": "Sb4BrO6",
"formula_anonymous": "AB4C6",
"energy": -131.05899256,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:44.715000Z",
"spacegroup": 12
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{
"id": "mp-631592",
"created_at": "2022-09-04T14:39:06.116954Z",
"structure_string": "Re2 Ru1 Br1\n1.0\n0.000000 3.136621 3.136621\n3.136621 0.000000 3.136621\n3.136621 3.136621 0.000000\nRe Ru Br\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Re\n0.750000 0.750000 0.750000 Re\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
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"volume": 61.71860950079601,
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"formula_full": "Re2 Ru1 Br1",
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"updated_at": "2021-11-28T01:34:41.561000Z",
"spacegroup": 225
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{
"id": "mp-16371",
"created_at": "2022-09-04T14:39:05.885372Z",
"structure_string": "Th2 Ge4\n1.0\n2.035486 -8.298651 0.000000\n2.035486 8.298651 0.000000\n0.000000 0.000000 4.200411\nTh Ge\n2 4\ndirect\n0.861235 0.138765 0.000000 Th\n0.138765 0.861235 0.000000 Th\n0.700705 0.299295 0.500000 Ge\n0.299295 0.700705 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n",
"nsites": 6,
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"elements": [
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"density": 8.830581086616784,
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"formula_full": "Th2 Ge4",
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"energy": -37.14845751,
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"updated_at": "2021-11-28T01:34:25.046000Z",
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{
"id": "mp-1443565",
"created_at": "2022-09-04T14:39:06.330150Z",
"structure_string": "Mg4 Cu4 O10\n1.0\n3.750746 0.000000 0.000000\n0.000000 4.756443 0.000000\n0.000000 0.000000 10.305351\nMg Cu O\n4 4 10\ndirect\n0.000000 0.711238 0.900667 Mg\n0.000000 0.288762 0.099333 Mg\n0.000000 0.211238 0.599333 Mg\n0.000000 0.788762 0.400667 Mg\n0.500000 0.712820 0.634231 Cu\n0.500000 0.287180 0.365769 Cu\n0.500000 0.787180 0.134231 Cu\n0.500000 0.212820 0.865769 Cu\n0.500000 0.000000 0.500000 O\n0.500000 0.678333 0.326001 O\n0.500000 0.178333 0.173999 O\n0.500000 0.821667 0.826001 O\n0.000000 0.773522 0.106643 O\n0.000000 0.226478 0.893357 O\n0.500000 0.321667 0.673999 O\n0.000000 0.726478 0.606643 O\n0.500000 0.500000 0.000000 O\n0.000000 0.273522 0.393357 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.618972566528016,
"density_atomic": 0.09790610317068325,
"volume": 183.84962139306012,
"volume_molar": 6.150934992787308,
"formula_full": "Mg4 Cu4 O10",
"formula_reduced": "Mg2Cu2O5",
"formula_anonymous": "A2B2C5",
"energy": -101.21836981,
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"updated_at": "2021-11-28T01:34:43.176000Z",
"spacegroup": 55
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{
"id": "mp-1025105",
"created_at": "2022-09-04T14:39:06.341325Z",
"structure_string": "Lu2 Al2 Ge2\n1.0\n2.018381 -5.118297 0.000000\n2.018381 5.118297 0.000000\n0.000000 0.000000 5.672884\nLu Al Ge\n2 2 2\ndirect\n0.690309 0.309691 0.250000 Lu\n0.309691 0.690309 0.750000 Lu\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.392130 0.607870 0.250000 Ge\n0.607870 0.392130 0.750000 Ge\n",
"nsites": 6,
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"elements": [
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"density": 7.780347014977788,
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"volume": 117.20942387483055,
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"spacegroup": 63
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{
"id": "mp-754486",
"created_at": "2022-09-04T14:39:06.131952Z",
"structure_string": "Li5 Mn2 P2 C2 O14\n1.0\n6.632068 0.000000 0.000000\n0.000000 5.026363 0.000000\n0.000000 0.663656 8.436365\nLi Mn P C O\n5 2 2 2 14\ndirect\n0.277051 0.246060 0.263200 Li\n0.722949 0.246060 0.263200 Li\n0.776016 0.752262 0.733968 Li\n0.223984 0.752262 0.733968 Li\n0.000000 0.234387 0.903040 Li\n0.000000 0.784503 0.342159 Mn\n0.500000 0.212835 0.664757 Mn\n0.500000 0.734681 0.419016 P\n0.000000 0.277072 0.588147 P\n0.000000 0.704137 0.036754 C\n0.500000 0.289985 0.953442 C\n0.000000 0.950382 0.069356 O\n0.500000 0.326552 0.099088 O\n0.000000 0.516210 0.152178 O\n0.312333 0.837628 0.327205 O\n0.687667 0.837628 0.327205 O\n0.000000 0.187439 0.417613 O\n0.500000 0.418209 0.442472 O\n0.000000 0.588962 0.576653 O\n0.500000 0.831693 0.590761 O\n0.182455 0.169285 0.688879 O\n0.817545 0.169285 0.688879 O\n0.500000 0.485824 0.839973 O\n0.000000 0.636517 0.891439 O\n0.500000 0.054574 0.897489 O\n",
"nsites": 25,
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"elements": [
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"formula_full": "Li5 Mn2 P2 C2 O14",
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"total_magnetization": 9.0032047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.135000Z",
"spacegroup": 6
},
{
"id": "mp-1223625",
"created_at": "2022-09-04T14:39:06.862771Z",
"structure_string": "K1 Ba3 Fe8 As8\n1.0\n2.806638 -0.001615 6.589319\n-2.806376 -8.256051 0.001918\n5.610212 -5.503153 0.002745\nK Ba Fe As\n1 3 8 8\ndirect\n-0.000000 -0.000000 -0.000000 K\n-0.000045 0.493560 0.753385 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.000045 0.506440 0.246615 Ba\n0.500309 0.625244 0.313074 Fe\n0.500541 0.625329 0.813522 Fe\n0.499761 0.124789 0.062336 Fe\n0.499701 0.124817 0.562456 Fe\n0.499691 0.374756 0.686926 Fe\n0.499459 0.374671 0.186478 Fe\n0.500299 0.875183 0.437544 Fe\n0.500239 0.875211 0.937664 Fe\n0.302800 0.327076 0.509596 As\n0.302118 0.327587 0.011251 As\n0.300525 0.823643 0.263955 As\n0.300956 0.823853 0.762739 As\n0.697200 0.672924 0.490404 As\n0.697882 0.672413 0.988749 As\n0.699044 0.176147 0.237261 As\n0.699475 0.176357 0.736045 As\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Ba",
"Fe",
"As"
],
"chemical_system": "As-Ba-Fe-K",
"density": 6.109505288097315,
"density_atomic": 0.04914774711158295,
"volume": 406.9362519220434,
"volume_molar": 12.253136947106832,
"formula_full": "K1 Ba3 Fe8 As8",
"formula_reduced": "KBa3(FeAs)8",
"formula_anonymous": "AB3C8D8",
"energy": -121.58751246,
"energy_per_atom": -6.079375623,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.58751246,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1628237,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.314000Z",
"spacegroup": 2
}
]
}