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{
"id": "mp-1390771",
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"structure_string": "Zn2 Fe2 F8\n1.0\n-2.540351 2.648855 5.203625\n2.540351 -2.648855 5.203625\n2.540351 2.648855 -5.203625\nZn Fe F\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.938238 0.860427 0.546096 F\n0.685669 0.607858 0.546096 F\n0.061762 0.139573 0.453904 F\n0.561762 0.107858 0.922189 F\n0.314331 0.392142 0.453904 F\n0.814331 0.360427 0.922189 F\n0.438238 0.892142 0.077811 F\n0.185669 0.639573 0.077811 F\n",
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{
"id": "mp-1026822",
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"structure_string": "K1 Mg14 W1\n1.0\n6.461764 0.000000 0.000000\n-3.230882 5.596051 -0.000000\n0.000000 -0.000000 10.294048\nK Mg W\n1 14 1\ndirect\n0.166667 0.333333 0.125000 K\n0.177282 0.838640 0.125000 Mg\n0.160341 0.830170 0.625000 Mg\n0.661360 0.322718 0.125000 Mg\n0.669830 0.339659 0.625000 Mg\n0.661360 0.838640 0.125000 Mg\n0.669830 0.830170 0.625000 Mg\n0.330689 0.169311 0.398881 Mg\n0.330689 0.169311 0.851119 Mg\n0.330689 0.661379 0.398881 Mg\n0.330689 0.661379 0.851119 Mg\n0.838621 0.169311 0.398881 Mg\n0.838621 0.169311 0.851119 Mg\n0.833333 0.666667 0.369304 Mg\n0.833333 0.666667 0.880696 Mg\n0.166667 0.333333 0.625000 W\n",
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"spacegroup": 187
},
{
"id": "mp-1112446",
"created_at": "2022-09-04T14:42:43.414901Z",
"structure_string": "K2 Tb1 Ag1 Cl6\n1.0\n0.000000 5.367859 5.367859\n5.367859 0.000000 5.367859\n5.367859 5.367859 0.000000\nK Tb Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Ag\n0.754208 0.245792 0.245792 Cl\n0.245792 0.245792 0.754208 Cl\n0.245792 0.754208 0.754208 Cl\n0.245792 0.754208 0.245792 Cl\n0.754208 0.245792 0.754208 Cl\n0.754208 0.754208 0.245792 Cl\n",
"nsites": 10,
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"formula_full": "K2 Tb1 Ag1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "mp-27981",
"created_at": "2022-09-04T14:42:43.423197Z",
"structure_string": "Pu2 Cl2 O2\n1.0\n3.992134 0.000000 0.000000\n0.000000 3.992134 0.000000\n0.000000 0.000000 6.869260\nPu Cl O\n2 2 2\ndirect\n0.500000 0.000000 0.828725 Pu\n0.000000 0.500000 0.171275 Pu\n0.000000 0.500000 0.631736 Cl\n0.500000 0.000000 0.368264 Cl\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
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"updated_at": "2021-11-28T01:36:04.942000Z",
"spacegroup": 129
},
{
"id": "mp-554675",
"created_at": "2022-09-04T14:42:43.433600Z",
"structure_string": "Sr1 Ta2 Bi2 O9\n1.0\n-1.968316 1.968316 12.585090\n1.968316 -1.968316 12.585090\n1.968316 1.968316 -12.585090\nSr Ta Bi O\n1 2 2 9\ndirect\n0.000000 0.000000 0.000000 Sr\n0.585039 0.585039 0.000000 Ta\n0.414961 0.414961 0.000000 Ta\n0.200510 0.200510 0.000000 Bi\n0.799490 0.799490 0.000000 Bi\n0.576362 0.076362 0.500000 O\n0.750000 0.250000 0.500000 O\n0.923638 0.423638 0.500000 O\n0.500000 0.500000 0.000000 O\n0.423638 0.923638 0.500000 O\n0.339343 0.339343 0.000000 O\n0.076362 0.576362 0.500000 O\n0.250000 0.750000 0.500000 O\n0.660657 0.660657 0.000000 O\n",
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"elements": [
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"chemical_system": "Bi-O-Sr-Ta",
"density": 8.6118536180181,
"density_atomic": 0.07178307742773372,
"volume": 195.03203960702632,
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"formula_full": "Sr1 Ta2 Bi2 O9",
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"formula_anonymous": "AB2C2D9",
"energy": -117.12631263000002,
"energy_per_atom": -8.366165187857144,
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"updated_at": "2021-11-28T01:35:58.137000Z",
"spacegroup": 139
},
{
"id": "mp-551848",
"created_at": "2022-09-04T14:42:43.442105Z",
"structure_string": "Li4 C1 O4\n1.0\n-2.121714 2.121714 3.957243\n2.121714 -2.121714 3.957243\n2.121714 2.121714 -3.957243\nLi C O\n4 1 4\ndirect\n0.443538 0.443538 0.601182 Li\n0.842356 0.842356 0.398818 Li\n0.157644 0.556462 0.000000 Li\n0.556462 0.157644 0.000000 Li\n0.000000 0.000000 0.000000 C\n0.085977 0.085977 0.383755 O\n0.914023 0.297778 0.000000 O\n0.297778 0.914023 0.000000 O\n0.702222 0.702222 0.616245 O\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "C-Li-O",
"density": 2.4182664182055915,
"density_atomic": 0.1263037120077615,
"volume": 71.25681309704453,
"volume_molar": 4.767983984215708,
"formula_full": "Li4 C1 O4",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy": -54.66705044,
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"updated_at": "2021-11-28T01:35:54.967000Z",
"spacegroup": 121
},
{
"id": "mp-1103562",
"created_at": "2022-09-04T14:42:43.459050Z",
"structure_string": "Nb1 Mo6 S8\n1.0\n4.513174 -4.515911 0.000000\n4.513174 4.515911 0.000000\n-0.005475 0.000000 6.384525\nNb Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Nb\n0.783906 0.578942 0.443758 Mo\n0.443758 0.783906 0.578942 Mo\n0.578942 0.443758 0.783906 Mo\n0.216094 0.421058 0.556242 Mo\n0.556242 0.216094 0.421058 Mo\n0.421058 0.556242 0.216094 Mo\n0.770469 0.770469 0.770469 S\n0.229531 0.229531 0.229531 S\n0.238679 0.644639 0.869355 S\n0.869355 0.238679 0.644639 S\n0.644639 0.869355 0.238679 S\n0.761321 0.355361 0.130645 S\n0.130645 0.761321 0.355361 S\n0.355361 0.130645 0.761321 S\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Mo-Nb-S",
"density": 5.902499455483676,
"density_atomic": 0.057637511216811085,
"volume": 260.24718422652785,
"volume_molar": 10.448301172038684,
"formula_full": "Nb1 Mo6 S8",
"formula_reduced": "Nb(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy": -121.50202778000002,
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"updated_at": "2021-11-28T01:35:58.825000Z",
"spacegroup": 148
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{
"id": "mp-761916",
"created_at": "2022-09-04T14:42:43.461733Z",
"structure_string": "Na4 H16 Au4 Br16 O8\n1.0\n7.606920 0.000000 0.000000\n0.000000 9.490718 0.000000\n0.000000 0.000000 13.416992\nNa H Au Br O\n4 16 4 16 8\ndirect\n0.750000 0.042461 0.014978 Na\n0.250000 0.542461 0.485022 Na\n0.750000 0.457539 0.514978 Na\n0.250000 0.957539 0.985022 Na\n0.507239 0.865638 0.132511 H\n0.992761 0.865638 0.132511 H\n0.022037 0.015837 0.174890 H\n0.477963 0.015837 0.174890 H\n0.977963 0.515837 0.325110 H\n0.522037 0.515837 0.325110 H\n0.007239 0.365638 0.367489 H\n0.492761 0.365638 0.367489 H\n0.992761 0.634362 0.632511 H\n0.507239 0.634362 0.632511 H\n0.022037 0.484163 0.674890 H\n0.477963 0.484163 0.674890 H\n0.977963 0.984163 0.825110 H\n0.522037 0.984163 0.825110 H\n0.492761 0.134362 0.867489 H\n0.007239 0.134362 0.867489 H\n0.750000 0.511826 0.063071 Au\n0.250000 0.011826 0.436929 Au\n0.750000 0.988174 0.563071 Au\n0.250000 0.488174 0.936929 Au\n0.250000 0.278257 0.046259 Br\n0.250000 0.642184 0.086736 Br\n0.750000 0.301595 0.172980 Br\n0.750000 0.667968 0.211910 Br\n0.250000 0.167968 0.288090 Br\n0.250000 0.801595 0.327020 Br\n0.750000 0.142184 0.413264 Br\n0.750000 0.778257 0.453741 Br\n0.250000 0.221743 0.546259 Br\n0.250000 0.857816 0.586736 Br\n0.750000 0.198405 0.672980 Br\n0.750000 0.832032 0.711910 Br\n0.250000 0.332032 0.788090 Br\n0.250000 0.698405 0.827020 Br\n0.750000 0.357816 0.913264 Br\n0.750000 0.721743 0.953741 Br\n0.498845 0.965243 0.112746 O\n0.001155 0.965243 0.112746 O\n0.998845 0.465243 0.387254 O\n0.501155 0.465243 0.387254 O\n0.498845 0.534757 0.612746 O\n0.001155 0.534757 0.612746 O\n0.998845 0.034757 0.887254 O\n0.501155 0.034757 0.887254 O\n",
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],
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"volume": 968.641516111309,
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"formula_full": "Na4 H16 Au4 Br16 O8",
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"spacegroup": 62
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{
"id": "mp-1094440",
"created_at": "2022-09-04T14:42:43.463985Z",
"structure_string": "Mg4 Zn2\n1.0\n1.558739 -7.734083 0.000000\n1.558739 7.734083 0.000000\n0.000000 0.000000 4.895466\nMg Zn\n4 2\ndirect\n0.445094 0.554906 0.250000 Mg\n0.775154 0.224846 0.250000 Mg\n0.224846 0.775154 0.750000 Mg\n0.554906 0.445094 0.750000 Mg\n0.111810 0.888190 0.250000 Zn\n0.888190 0.111810 0.750000 Zn\n",
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"volume": 118.03376613354808,
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"formula_full": "Mg4 Zn2",
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"energy": -9.18861687,
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"updated_at": "2021-11-28T01:35:58.382000Z",
"spacegroup": 63
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{
"id": "mp-1218818",
"created_at": "2022-09-04T14:42:43.478364Z",
"structure_string": "Sr2 Fe1 Sn1 O6\n1.0\n4.033300 0.000000 0.000000\n0.000000 4.033300 0.000000\n0.000000 0.000000 7.995448\nSr Fe Sn O\n2 1 1 6\ndirect\n0.000000 0.000000 0.734595 Sr\n0.000000 0.000000 0.265405 Sr\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Sn\n0.500000 0.500000 0.739858 O\n0.500000 0.500000 0.260142 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 10,
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"density": 5.691371406422825,
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"volume": 130.0660214195327,
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"formula_full": "Sr2 Fe1 Sn1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -69.39353657000001,
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{
"id": "mp-753642",
"created_at": "2022-09-04T14:42:43.482172Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n-3.055750 4.265107 5.950616\n3.055750 -4.265107 5.950616\n3.055750 4.265107 -5.950616\nLi Mn O F\n4 8 12 4\ndirect\n0.275793 0.377294 0.898500 Li\n0.521206 0.622706 0.898500 Li\n0.982939 0.871118 0.111821 Li\n0.240703 0.128882 0.111821 Li\n0.485732 0.000000 0.485732 Mn\n0.242465 0.749897 0.492569 Mn\n0.742672 0.250103 0.492569 Mn\n0.624465 0.618799 0.491851 Mn\n0.624465 0.132614 0.005666 Mn\n0.873052 0.867386 0.491851 Mn\n0.873052 0.381201 0.005666 Mn\n0.013030 0.500000 0.513030 Mn\n0.393652 0.660746 0.308183 O\n0.647437 0.914531 0.308183 O\n0.393652 0.085469 0.732906 O\n0.647437 0.339254 0.732906 O\n0.753005 0.000000 0.753005 O\n0.975168 0.733747 0.241421 O\n0.507674 0.266253 0.241421 O\n0.741958 0.500000 0.241958 O\n0.853521 0.160687 0.264492 O\n0.103805 0.410971 0.264492 O\n0.853521 0.589029 0.692834 O\n0.103805 0.839313 0.692834 O\n0.260397 0.500000 0.760397 F\n0.511648 0.750089 0.761559 F\n0.011470 0.249911 0.761559 F\n0.242275 0.000000 0.242275 F\n",
"nsites": 28,
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"elements": [
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"volume": 310.21991058311244,
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"formula_full": "Li4 Mn8 O12 F4",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.948000Z",
"spacegroup": 44
},
{
"id": "mp-1187232",
"created_at": "2022-09-04T14:42:43.995867Z",
"structure_string": "Sr3 U1\n1.0\n5.619066 0.000000 0.000000\n0.000000 5.619066 0.000000\n0.000000 0.000000 5.619066\nSr U\n3 1\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 U\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sr",
"U"
],
"chemical_system": "Sr-U",
"density": 4.688113462664332,
"density_atomic": 0.022545900791272982,
"volume": 177.4158432183074,
"volume_molar": 26.71057952286846,
"formula_full": "Sr3 U1",
"formula_reduced": "Sr3U",
"formula_anonymous": "AB3",
"energy": -13.26984688,
"energy_per_atom": -3.31746172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.26984688,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.28916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.441000Z",
"spacegroup": 221
}
]
}