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{
"id": "mp-783906",
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"structure_string": "Mn4 O6 F2\n1.0\n3.165630 -3.288924 0.000000\n3.165630 3.288924 0.000000\n0.000000 0.000000 6.018300\nMn O F\n4 6 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.524378 0.475622 0.250000 Mn\n0.475622 0.524378 0.750000 Mn\n0.187145 0.812855 0.750000 O\n0.308024 0.308024 0.000000 O\n0.308024 0.308024 0.500000 O\n0.691976 0.691976 0.000000 O\n0.691976 0.691976 0.500000 O\n0.812855 0.187145 0.250000 O\n0.220291 0.779709 0.250000 F\n0.779709 0.220291 0.750000 F\n",
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{
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},
{
"id": "mp-1186160",
"created_at": "2022-09-04T14:44:08.984707Z",
"structure_string": "Np3 Cu1\n1.0\n0.000000 3.218648 3.218648\n3.218648 0.000000 3.218648\n3.218648 3.218648 0.000000\nNp Cu\n3 1\ndirect\n0.000000 0.000000 0.000000 Np\n0.500001 0.500001 0.500001 Np\n0.250000 0.250000 0.250000 Np\n0.750000 0.750000 0.750000 Cu\n",
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"formula_full": "Np3 Cu1",
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{
"id": "mp-1206383",
"created_at": "2022-09-04T14:44:08.853070Z",
"structure_string": "Dy3 Mn3 Ga3\n1.0\n3.614443 -6.260399 0.000000\n3.614443 6.260399 0.000000\n0.000000 0.000000 3.908435\nDy Mn Ga\n3 3 3\ndirect\n0.585423 0.000000 0.000000 Dy\n0.000000 0.585423 0.000000 Dy\n0.414577 0.414577 0.000000 Dy\n0.333333 0.666667 0.500000 Mn\n0.666667 0.333333 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.255831 0.000000 0.500000 Ga\n0.000000 0.255831 0.500000 Ga\n0.744169 0.744169 0.500000 Ga\n",
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"formula_full": "Dy3 Mn3 Ga3",
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"formula_anonymous": "ABC",
"energy": -52.09848244,
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},
{
"id": "mp-1208066",
"created_at": "2022-09-04T14:44:10.547214Z",
"structure_string": "Tm4 Cu20 Sn4\n1.0\n4.991522 0.000000 0.000000\n0.000000 8.205969 0.000000\n0.000000 0.000000 10.584744\nTm Cu Sn\n4 20 4\ndirect\n0.250000 0.751975 0.063457 Tm\n0.750000 0.248025 0.936543 Tm\n0.750000 0.748025 0.563457 Tm\n0.250000 0.251975 0.436543 Tm\n0.250000 0.813630 0.745207 Cu\n0.750000 0.186370 0.254793 Cu\n0.750000 0.686370 0.245207 Cu\n0.250000 0.313630 0.754793 Cu\n0.501635 0.565226 0.813123 Cu\n0.498365 0.434774 0.186877 Cu\n0.498365 0.934774 0.313123 Cu\n0.001635 0.434774 0.186877 Cu\n0.501635 0.065226 0.686877 Cu\n0.998365 0.565226 0.813123 Cu\n0.998365 0.065226 0.686877 Cu\n0.001635 0.934774 0.313123 Cu\n0.250000 0.912308 0.517637 Cu\n0.750000 0.087692 0.482363 Cu\n0.750000 0.587692 0.017637 Cu\n0.250000 0.412308 0.982363 Cu\n0.250000 0.558366 0.601915 Cu\n0.750000 0.441634 0.398085 Cu\n0.750000 0.941634 0.101915 Cu\n0.250000 0.058366 0.898085 Cu\n0.250000 0.640082 0.361324 Sn\n0.750000 0.359918 0.638675 Sn\n0.750000 0.859918 0.861325 Sn\n0.250000 0.140082 0.138676 Sn\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"density": 9.274484586314527,
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"volume": 433.55402287280106,
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"formula_full": "Tm4 Cu20 Sn4",
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"energy": -122.90724953,
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"spacegroup": 62
},
{
"id": "mp-1245694",
"created_at": "2022-09-04T14:44:10.548942Z",
"structure_string": "Cr4 Ni6 N8\n1.0\n5.626550 -0.188395 -0.020332\n-4.456779 5.695226 0.000000\n-0.101479 -0.079412 5.488453\nCr Ni N\n4 6 8\ndirect\n0.628376 0.189163 0.638359 Cr\n0.371624 0.560787 0.861641 Cr\n0.371624 0.810837 0.361641 Cr\n0.628376 0.439213 0.138359 Cr\n0.229801 0.007469 0.006423 Ni\n0.770199 0.777667 0.493577 Ni\n0.770199 0.992531 0.993577 Ni\n0.229801 0.222333 0.506423 Ni\n0.000000 0.651164 0.750000 Ni\n0.000000 0.348836 0.250000 Ni\n0.213207 0.935675 0.522685 N\n0.786793 0.722468 0.977315 N\n0.786793 0.064325 0.477315 N\n0.213207 0.277532 0.022685 N\n0.683901 0.241246 0.973267 N\n0.316099 0.557345 0.526733 N\n0.316099 0.758754 0.026733 N\n0.683901 0.442655 0.473267 N\n",
"nsites": 18,
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"density": 6.518125589318397,
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"volume": 171.2473453311807,
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"formula_full": "Cr4 Ni6 N8",
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"spacegroup": 15
},
{
"id": "mp-1522792",
"created_at": "2022-09-04T14:44:10.592221Z",
"structure_string": "Ba1 Na1 Sr1 Mn1 O6\n1.0\n-0.000000 -4.126141 -4.126141\n4.126141 -0.000000 -4.126141\n4.126141 -4.126141 0.000000\nBa Na Sr Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 -0.000000 Mn\n0.771053 0.228947 0.228947 O\n0.228947 0.771053 0.771053 O\n0.771053 0.228947 0.771053 O\n0.228947 0.771053 0.228947 O\n0.771053 0.771053 0.228947 O\n0.228947 0.228947 0.771053 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.714325910154883,
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"formula_full": "Ba1 Na1 Sr1 Mn1 O6",
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"formula_anonymous": "ABCDE6",
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"spacegroup": 216
},
{
"id": "mp-1100768",
"created_at": "2022-09-04T14:44:56.260436Z",
"structure_string": "Tb1 Cd1 Hg2\n1.0\n0.000000 3.615837 3.615837\n3.615837 0.000000 3.615837\n3.615837 3.615837 0.000000\nTb Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
"id": "mp-1043159",
"created_at": "2022-09-04T14:44:08.816052Z",
"structure_string": "Mg2 Cr4 O10\n1.0\n3.700453 0.000000 0.000000\n-1.850226 5.034775 0.000000\n0.000000 0.000000 11.244126\nMg Cr O\n2 4 10\ndirect\n0.892983 0.785964 0.750000 Mg\n0.107018 0.214037 0.250000 Mg\n0.207964 0.415927 0.596591 Cr\n0.792037 0.584074 0.403408 Cr\n0.792037 0.584074 0.096592 Cr\n0.207964 0.415927 0.903409 Cr\n0.699482 0.398964 0.250000 O\n0.300519 0.601037 0.750000 O\n0.232193 0.464386 0.077829 O\n0.767809 0.535616 0.922171 O\n0.767809 0.535616 0.577829 O\n0.232193 0.464386 0.422170 O\n0.044961 0.089921 0.633771 O\n0.955039 0.910078 0.366229 O\n0.044961 0.089921 0.866229 O\n0.955039 0.910078 0.133772 O\n",
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{
"id": "mp-1176221",
"created_at": "2022-09-04T14:44:10.541717Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.978668 0.000000 0.000000\n-1.266325 4.926194 0.000000\n-0.938752 -0.859845 19.589685\nLi Mn Co O\n9 2 5 16\ndirect\n0.312540 0.557727 0.064614 Li\n0.937739 0.690444 0.188016 Li\n0.563276 0.810406 0.313718 Li\n0.187541 0.940316 0.437999 Li\n0.816960 0.059755 0.563540 Li\n0.435586 0.177289 0.687939 Li\n0.033246 0.302481 0.805511 Li\n0.700747 0.450757 0.938158 Li\n0.765032 0.764248 0.748075 Li\n0.991159 0.995409 0.000944 Mn\n0.368102 0.874590 0.869953 Mn\n0.631862 0.125310 0.126298 Co\n0.246378 0.251902 0.251538 Co\n0.875871 0.376053 0.375696 Co\n0.504845 0.497564 0.501053 Co\n0.131902 0.628885 0.629267 Co\n0.679187 0.265832 0.035013 O\n0.313917 0.385578 0.159150 O\n0.891278 0.514249 0.285358 O\n0.555092 0.636421 0.409035 O\n0.143887 0.758272 0.536453 O\n0.795346 0.880996 0.652431 O\n0.414071 0.033451 0.787641 O\n0.990008 0.120219 0.905926 O\n0.947983 0.861884 0.093237 O\n0.609062 0.987993 0.215915 O\n0.193792 0.113155 0.342162 O\n0.857566 0.235193 0.464925 O\n0.446257 0.363818 0.590520 O\n0.090806 0.475501 0.707578 O\n0.757245 0.633399 0.846569 O\n0.311716 0.730906 0.965769 O\n",
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"elements": [
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"density": 4.17664161531995,
"density_atomic": 0.11132402878977897,
"volume": 287.44917290433193,
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 1
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{
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"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n8.276721 0.000000 0.000000\n-3.902379 7.392814 0.000000\n-0.067665 -4.628271 7.568695\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.918090 0.739508 0.858724 Li\n0.570604 0.206769 0.628018 Li\n0.330816 0.927636 0.138377 Li\n0.077265 0.261993 0.135289 Li\n0.651240 0.352456 0.949607 Mn\n0.348849 0.646191 0.046510 Mn\n0.148286 0.849354 0.435395 V\n0.851928 0.145554 0.560682 V\n0.246049 0.035000 0.745157 P\n0.960647 0.454445 0.751234 P\n0.533262 0.747222 0.750393 P\n0.459545 0.249168 0.245070 P\n0.036633 0.543947 0.242533 P\n0.752780 0.971160 0.251339 P\n0.212534 0.841862 0.910323 O\n0.093517 0.110426 0.718807 O\n0.448652 0.172160 0.784069 O\n0.815672 0.494812 0.785336 O\n0.133549 0.432995 0.910916 O\n0.503984 0.786384 0.886235 O\n0.205481 0.997869 0.577777 O\n0.851244 0.266202 0.702695 O\n0.015203 0.619569 0.587334 O\n0.513884 0.538665 0.799829 O\n0.734239 0.885593 0.727616 O\n0.382542 0.804100 0.568429 O\n0.601158 0.192372 0.429325 O\n0.256545 0.111932 0.262172 O\n0.482096 0.458928 0.193645 O\n0.985091 0.381766 0.410337 O\n0.137884 0.741155 0.274373 O\n0.798751 0.008096 0.423586 O\n0.487084 0.206397 0.108995 O\n0.861366 0.558983 0.082627 O\n0.180982 0.503888 0.206951 O\n0.549069 0.842253 0.206369 O\n0.905585 0.887696 0.289666 O\n0.799533 0.171444 0.102182 O\n",
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"volume": 463.1152690656654,
"volume_molar": 7.339329837943976,
"formula_full": "Li4 Mn2 V2 P6 O24",
"formula_reduced": "Li2MnV(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -125.13159416,
"energy_per_atom": -3.2929366884210527,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.90759416000002,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.816000Z",
"spacegroup": 1
},
{
"id": "mp-1013531",
"created_at": "2022-09-04T14:44:00.000730Z",
"structure_string": "Sr3 Bi1 N1\n1.0\n6.230000 0.000000 0.000000\n0.000000 6.230000 0.000000\n0.000000 0.000000 6.230000\nSr Bi N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Bi",
"N"
],
"chemical_system": "Bi-N-Sr",
"density": 3.336449626421829,
"density_atomic": 0.02067787303444358,
"volume": 241.80436700000004,
"volume_molar": 29.12359868913398,
"formula_full": "Sr3 Bi1 N1",
"formula_reduced": "Sr3BiN",
"formula_anonymous": "ABC3",
"energy": -14.13442731,
"energy_per_atom": -2.826885462,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -13.773427310000002,
"band_gap": 0.0,
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"total_magnetization": 0.0094382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.997000Z",
"spacegroup": 221
}
]
}