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{
"id": "mp-1026948",
"created_at": "2022-09-04T14:43:01.770058Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.672803 -2.897380 0.000000\n1.672803 2.897380 0.000000\n0.000000 0.000000 38.124884\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.707626 Te\n0.333333 0.666667 0.607524 Te\n0.333333 0.666667 0.093915 Mo\n0.666667 0.333333 0.281794 Mo\n0.333333 0.666667 0.469617 W\n0.666667 0.333333 0.657593 W\n0.666667 0.333333 0.050186 Se\n0.666667 0.333333 0.425669 Se\n0.666667 0.333333 0.137659 Se\n0.666667 0.333333 0.513576 Se\n0.333333 0.666667 0.321597 S\n0.333333 0.666667 0.241993 S\n",
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{
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"structure_string": "Zr10 Ni1 Sn1 Sb4\n1.0\n0.000000 0.000000 5.560737\n-5.592625 5.592625 2.780369\n-5.592625 -5.592625 -2.780369\nZr Ni Sn Sb\n10 1 1 4\ndirect\n0.432564 0.860349 0.707025 Zr\n0.585888 0.139651 0.292975 Zr\n0.914112 0.292975 0.139651 Zr\n0.067436 0.707025 0.860349 Zr\n0.725538 0.707025 0.139651 Zr\n0.292913 0.292975 0.860349 Zr\n0.774462 0.139651 0.707025 Zr\n0.207087 0.860349 0.292975 Zr\n0.250000 0.500000 0.500000 Zr\n0.750000 0.500000 0.500000 Zr\n0.750000 0.000000 0.000000 Ni\n0.250000 0.000000 0.000000 Sn\n0.336283 0.500000 0.172567 Sb\n0.663717 0.500000 0.827433 Sb\n0.836283 0.827433 0.500000 Sb\n0.163717 0.172567 0.500000 Sb\n",
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{
"id": "mp-1218438",
"created_at": "2022-09-04T14:43:01.935029Z",
"structure_string": "Sr3 Nd1 Fe2 O8\n1.0\n2.739379 -6.350883 0.000000\n2.739379 6.350883 0.000000\n0.000000 0.000000 5.493202\nSr Nd Fe O\n3 1 2 8\ndirect\n0.645501 0.354499 0.000000 Sr\n0.355697 0.644303 0.000000 Sr\n0.854589 0.145411 0.500000 Sr\n0.140676 0.859324 0.500000 Nd\n0.501307 0.498693 0.500000 Fe\n0.997248 0.002752 0.000000 Fe\n0.841551 0.158449 0.000000 O\n0.323480 0.676520 0.500000 O\n0.664533 0.335467 0.500000 O\n0.160886 0.839114 0.000000 O\n0.252695 0.245429 0.257862 O\n0.754571 0.747305 0.742138 O\n0.754571 0.747305 0.257862 O\n0.252695 0.245429 0.742138 O\n",
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{
"id": "mp-1173584",
"created_at": "2022-09-04T14:43:02.164984Z",
"structure_string": "Rb2 Mn12 O24\n1.0\n4.825043 1.058911 7.398317\n3.493597 7.927772 5.477871\n-3.561395 0.494942 7.564547\nRb Mn O\n2 12 24\ndirect\n0.209641 0.995980 0.999047 Rb\n0.792882 0.004257 0.001021 Rb\n0.001419 0.487746 0.184553 Mn\n0.259908 0.183875 0.513099 Mn\n0.337540 0.488209 0.182789 Mn\n0.076965 0.816204 0.486663 Mn\n0.591110 0.182724 0.514450 Mn\n0.330742 0.513862 0.817810 Mn\n0.672648 0.486649 0.182209 Mn\n0.409687 0.817548 0.487043 Mn\n0.923220 0.183699 0.516077 Mn\n0.669380 0.510406 0.816635 Mn\n0.744457 0.815613 0.486616 Mn\n0.000785 0.512934 0.815726 Mn\n0.009174 0.361463 0.047859 O\n0.144999 0.047314 0.640970 O\n0.064625 0.296725 0.380175 O\n0.995971 0.629874 0.289754 O\n0.337037 0.364762 0.050890 O\n0.475079 0.050252 0.640543 O\n0.408525 0.289655 0.371525 O\n0.336082 0.374427 0.708224 O\n0.336450 0.630116 0.286237 O\n0.686726 0.357211 0.046398 O\n0.259706 0.712236 0.628876 O\n0.190347 0.952436 0.365060 O\n0.804473 0.046815 0.639341 O\n0.737349 0.290798 0.373803 O\n0.328463 0.640211 0.950407 O\n0.667654 0.370721 0.714341 O\n0.665387 0.625091 0.294062 O\n0.597998 0.708260 0.626463 O\n0.527557 0.951365 0.362599 O\n0.665147 0.637796 0.946796 O\n0.005159 0.371487 0.709983 O\n0.943344 0.699719 0.616606 O\n0.860870 0.951813 0.358655 O\n0.994496 0.639744 0.946694 O\n",
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"volume": 449.30973938328185,
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"formula_full": "Rb2 Mn12 O24",
"formula_reduced": "RbMn6O12",
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{
"id": "mp-1174223",
"created_at": "2022-09-04T14:43:02.467229Z",
"structure_string": "Li7 Co5 O12\n1.0\n5.089574 0.000000 0.000000\n1.666186 5.529275 0.000000\n1.595241 1.055204 7.511751\nLi Co O\n7 5 12\ndirect\n0.497936 0.668992 0.838041 Li\n0.500239 0.838535 0.161122 Li\n0.502064 0.331008 0.161959 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.499761 0.161465 0.838878 Li\n0.000000 0.000000 0.000000 Li\n0.000288 0.834374 0.672053 Co\n0.000000 0.500000 0.000000 Co\n0.999712 0.165626 0.327947 Co\n0.998286 0.327922 0.674976 Co\n0.001714 0.672078 0.325024 Co\n0.779307 0.655612 0.584306 O\n0.776318 0.807812 0.914777 O\n0.781083 0.347387 0.914684 O\n0.772955 0.499221 0.232010 O\n0.769248 0.990775 0.262136 O\n0.764238 0.164977 0.581503 O\n0.218917 0.652613 0.085316 O\n0.235762 0.835023 0.418497 O\n0.220693 0.344388 0.415694 O\n0.227045 0.500779 0.767990 O\n0.230752 0.009225 0.737864 O\n0.223682 0.192188 0.085223 O\n",
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"formula_full": "Li7 Co5 O12",
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{
"id": "mp-1183961",
"created_at": "2022-09-04T14:43:02.688202Z",
"structure_string": "Cs1 Nd1\n1.0\n7.788735 -1.954251 0.000000\n7.788735 1.954251 0.000000\n7.298399 0.000000 3.349158\nCs Nd\n1 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Nd\n",
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{
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"structure_string": "U4 Se4 S4\n1.0\n0.000000 -3.758209 0.000000\n-7.160416 0.000000 0.000000\n0.000000 0.000000 -10.203936\nU Se S\n4 4 4\ndirect\n0.750000 0.173969 0.668700 U\n0.750000 0.673969 0.831300 U\n0.250000 0.826031 0.331300 U\n0.250000 0.326031 0.168700 U\n0.750000 0.801955 0.543829 Se\n0.750000 0.301955 0.956171 Se\n0.250000 0.198045 0.456171 Se\n0.250000 0.698045 0.043829 Se\n0.750000 0.040720 0.212722 S\n0.750000 0.540720 0.287278 S\n0.250000 0.959280 0.787278 S\n0.250000 0.459280 0.712722 S\n",
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{
"id": "mp-1222935",
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"structure_string": "La2 Al2 Zn2\n1.0\n2.349743 5.391614 0.000000\n-2.349743 5.391614 0.000000\n0.000000 5.357676 5.540558\nLa Al Zn\n2 2 2\ndirect\n0.463574 0.463574 0.789653 La\n0.536426 0.536426 0.210347 La\n0.837644 0.837644 0.604900 Al\n0.162356 0.162356 0.395100 Al\n0.163876 0.163876 0.778831 Zn\n0.836124 0.836124 0.221169 Zn\n",
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{
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{
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"id": "mp-1198206",
"created_at": "2022-09-04T14:43:02.808154Z",
"structure_string": "Re6 N6 Cl24\n1.0\n11.665841 0.000000 0.000000\n0.000000 8.718070 0.000000\n0.000000 1.370057 10.143180\nRe N Cl\n6 6 24\ndirect\n0.861748 0.705965 0.245331 Re\n0.361748 0.294035 0.754669 Re\n0.138252 0.294035 0.754669 Re\n0.638252 0.705965 0.245331 Re\n0.750000 0.827652 0.418074 Re\n0.250000 0.172348 0.581926 Re\n0.005706 0.229685 0.177265 N\n0.505706 0.770315 0.822735 N\n0.994294 0.770315 0.822735 N\n0.494294 0.229685 0.177265 N\n0.750000 0.199972 0.659130 N\n0.250000 0.800028 0.340870 N\n0.882778 0.470019 0.370774 Cl\n0.382778 0.529981 0.629226 Cl\n0.117222 0.529981 0.629226 Cl\n0.617222 0.470019 0.370774 Cl\n0.885142 0.930209 0.104804 Cl\n0.385142 0.069791 0.895196 Cl\n0.114858 0.069791 0.895196 Cl\n0.614858 0.930209 0.104804 Cl\n0.750000 0.082903 0.352726 Cl\n0.250000 0.917097 0.647274 Cl\n0.750000 0.658615 0.602717 Cl\n0.250000 0.341385 0.397283 Cl\n0.036149 0.631911 0.144532 Cl\n0.536149 0.368089 0.855468 Cl\n0.963851 0.368089 0.855468 Cl\n0.463851 0.631911 0.144532 Cl\n0.750000 0.021234 0.723431 Cl\n0.250000 0.978766 0.276569 Cl\n0.750000 0.593205 0.087419 Cl\n0.250000 0.406795 0.912581 Cl\n0.955317 0.825791 0.417026 Cl\n0.455317 0.174209 0.582974 Cl\n0.044683 0.174209 0.582974 Cl\n0.544683 0.825791 0.417026 Cl\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Re",
"N",
"Cl"
],
"chemical_system": "Cl-N-Re",
"density": 3.303304059514891,
"density_atomic": 0.034897310979296596,
"volume": 1031.5981085579228,
"volume_molar": 17.256747270793255,
"formula_full": "Re6 N6 Cl24",
"formula_reduced": "ReNCl4",
"formula_anonymous": "ABC4",
"energy": -172.53134376,
"energy_per_atom": -4.792537326666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.79534376,
"band_gap": 0.1120999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.999547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.865000Z",
"spacegroup": 11
},
{
"id": "mp-752628",
"created_at": "2022-09-04T14:43:02.853896Z",
"structure_string": "Li8 Mn4 F16\n1.0\n5.071191 0.000000 0.000000\n0.000000 5.810010 0.000000\n0.000000 0.000000 10.490417\nLi Mn F\n8 4 16\ndirect\n0.486914 0.500000 0.226831 Li\n0.000000 0.250000 0.250000 Li\n0.000000 0.750000 0.250000 Li\n0.513086 0.000000 0.273169 Li\n0.513086 0.000000 0.726831 Li\n0.000000 0.250000 0.750000 Li\n0.000000 0.750000 0.750000 Li\n0.486914 0.500000 0.773169 Li\n0.467547 0.000000 0.000000 Mn\n0.860921 0.500000 0.000000 Mn\n0.139079 0.000000 0.500000 Mn\n0.532453 0.500000 0.500000 Mn\n0.666567 0.749058 0.128494 F\n0.666567 0.250942 0.128494 F\n0.146152 0.500000 0.143907 F\n0.200237 0.000000 0.150622 F\n0.799763 0.500000 0.349378 F\n0.853848 0.000000 0.356093 F\n0.333433 0.249058 0.371506 F\n0.333433 0.750942 0.371506 F\n0.333433 0.249058 0.628494 F\n0.333433 0.750942 0.628494 F\n0.853848 0.000000 0.643907 F\n0.799763 0.500000 0.650622 F\n0.200237 0.000000 0.849378 F\n0.146152 0.500000 0.856093 F\n0.666567 0.250942 0.871506 F\n0.666567 0.749058 0.871506 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.111995872383715,
"density_atomic": 0.09058961865513436,
"volume": 309.08618907640187,
"volume_molar": 6.647716205678808,
"formula_full": "Li8 Mn4 F16",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -167.48459835,
"energy_per_atom": -5.981592798214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.42059835,
"band_gap": 4.1274,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0001569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.420000Z",
"spacegroup": 59
}
]
}