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{
"id": "mp-1071625",
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"structure_string": "C2 Se4\n1.0\n2.994780 -3.569767 0.000000\n2.994780 3.569767 0.000000\n0.000000 0.000000 9.462652\nC Se\n2 4\ndirect\n0.500000 0.500000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.287578 0.287578 0.620615 Se\n0.712422 0.712422 0.379385 Se\n0.212422 0.212422 0.120615 Se\n0.787578 0.787578 0.879385 Se\n",
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{
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{
"id": "mp-1233376",
"created_at": "2022-09-04T14:40:42.109643Z",
"structure_string": "Mg1 Mn8 O13 F3\n1.0\n4.665952 0.033032 -5.003283\n0.189190 5.681110 0.128069\n4.819282 0.267614 5.124707\nMg Mn O F\n1 8 13 3\ndirect\n0.627857 0.074994 0.901124 Mg\n0.363907 0.348456 0.122507 Mn\n0.137219 0.685033 0.390818 Mn\n0.902384 0.171726 0.163170 Mn\n0.369582 0.126024 0.619663 Mn\n0.132626 0.846774 0.894714 Mn\n0.641250 0.860103 0.394764 Mn\n0.607534 0.591263 0.858017 Mn\n0.890104 0.358130 0.646485 Mn\n0.157191 0.111177 0.085860 O\n0.168037 0.616996 0.115919 O\n0.563577 0.577553 0.118513 O\n0.082742 0.607682 0.660083 O\n0.363341 0.895105 0.434876 O\n0.096177 0.100608 0.684522 O\n0.611823 0.108545 0.180010 O\n0.416878 0.859866 0.819998 O\n0.658814 0.118352 0.604165 O\n0.912026 0.893362 0.337553 O\n0.425780 0.341729 0.836476 O\n0.681288 0.598516 0.599760 O\n0.820093 0.346589 0.906524 O\n0.325556 0.381949 0.418663 F\n0.929430 0.398155 0.373621 F\n0.824787 0.826549 0.922193 F\n",
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"formula_full": "Mg1 Mn8 O13 F3",
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{
"id": "mp-1517370",
"created_at": "2022-09-04T14:40:42.110613Z",
"structure_string": "Ba1 Na1 Tb1 W1 O6\n1.0\n-0.000000 -4.219913 -4.219913\n4.219913 0.000000 -4.219913\n4.219913 -4.219913 -0.000000\nBa Na Tb W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 W\n0.731980 0.268020 0.268020 O\n0.268020 0.731980 0.731980 O\n0.731980 0.268020 0.731980 O\n0.268020 0.731980 0.268020 O\n0.731980 0.731980 0.268020 O\n0.268020 0.268020 0.731980 O\n",
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"density_atomic": 0.06653643259751062,
"volume": 150.29360020684575,
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"formula_full": "Ba1 Na1 Tb1 W1 O6",
"formula_reduced": "BaNaTbWO6",
"formula_anonymous": "ABCDE6",
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{
"id": "mp-776509",
"created_at": "2022-09-04T14:40:42.116880Z",
"structure_string": "Sr2 Ti6 N2 O11\n1.0\n1.925477 7.606609 0.000000\n-1.925477 7.606609 0.000000\n0.000000 1.436848 9.194571\nSr Ti N O\n2 6 2 11\ndirect\n0.555214 0.555214 0.238307 Sr\n0.455385 0.455385 0.772896 Sr\n0.121294 0.121294 0.913250 Ti\n0.165969 0.165969 0.557939 Ti\n0.241692 0.241692 0.242770 Ti\n0.768446 0.768446 0.768591 Ti\n0.832517 0.832517 0.435113 Ti\n0.888067 0.888067 0.110425 Ti\n0.292789 0.292789 0.420794 N\n0.931975 0.931975 0.286858 N\n0.068517 0.068517 0.705568 O\n0.122789 0.122789 0.383329 O\n0.154568 0.154568 0.095683 O\n0.639652 0.639652 0.886725 O\n0.697177 0.697177 0.574121 O\n0.755123 0.755123 0.231907 O\n0.240142 0.240142 0.761262 O\n0.358588 0.358588 0.108429 O\n0.838572 0.838572 0.901750 O\n0.872189 0.872189 0.617402 O\n0.999334 0.999334 0.986881 O\n",
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"elements": [
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"formula_full": "Sr2 Ti6 N2 O11",
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{
"id": "mp-756026",
"created_at": "2022-09-04T14:40:42.125954Z",
"structure_string": "Fe6 O10 F2\n1.0\n4.637886 0.000000 0.000000\n0.172937 5.508784 0.000000\n0.215732 0.600243 7.629433\nFe O F\n6 10 2\ndirect\n0.500000 0.500000 0.500000 Fe\n0.500753 0.165497 0.831139 Fe\n0.499247 0.834503 0.168861 Fe\n0.000000 0.000000 0.500000 Fe\n0.982622 0.330176 0.153860 Fe\n0.017378 0.669824 0.846140 Fe\n0.812495 0.041689 0.272814 O\n0.805410 0.377239 0.927129 O\n0.694402 0.872390 0.936188 O\n0.690390 0.200763 0.597109 O\n0.694074 0.540035 0.272554 O\n0.309610 0.799237 0.402891 O\n0.305598 0.127610 0.063812 O\n0.305926 0.459965 0.727446 O\n0.194590 0.622761 0.072871 O\n0.187505 0.958311 0.727186 O\n0.804608 0.696069 0.604057 F\n0.195392 0.303931 0.395943 F\n",
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"formula_full": "Fe6 O10 F2",
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{
"id": "mp-1026442",
"created_at": "2022-09-04T14:40:42.129563Z",
"structure_string": "Cs1 Mg14 Ti1\n1.0\n6.553684 0.000000 0.000000\n-3.276842 5.675656 0.000000\n-0.000000 0.000000 10.746524\nCs Mg Ti\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Cs\n0.158775 0.829387 0.125000 Mg\n0.175491 0.837745 0.625000 Mg\n0.670613 0.341225 0.125000 Mg\n0.662255 0.324509 0.625000 Mg\n0.670613 0.829387 0.125000 Mg\n0.662255 0.837745 0.625000 Mg\n0.336094 0.163906 0.352224 Mg\n0.336094 0.163906 0.897775 Mg\n0.336094 0.672188 0.352224 Mg\n0.336094 0.672188 0.897775 Mg\n0.827812 0.163906 0.352224 Mg\n0.827812 0.163906 0.897775 Mg\n0.833333 0.666667 0.380914 Mg\n0.833333 0.666667 0.869086 Mg\n0.166667 0.333333 0.125000 Ti\n",
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{
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"structure_string": "Nb6 V2 C3 S6\n1.0\n4.961401 2.863277 0.000000\n-4.961401 2.863277 0.000000\n0.000000 1.914367 8.632520\nNb V C S\n6 2 3 6\ndirect\n0.043719 0.711006 0.868628 Nb\n0.711006 0.043719 0.868628 Nb\n0.376994 0.376994 0.867203 Nb\n0.288994 0.956281 0.131372 Nb\n0.956281 0.288994 0.131372 Nb\n0.623006 0.623006 0.132797 Nb\n0.168882 0.831118 0.500000 V\n0.831118 0.168882 0.500000 V\n0.333780 0.666220 0.000000 C\n0.000000 0.000000 0.000000 C\n0.666220 0.333780 0.000000 C\n0.228482 0.228482 0.334957 S\n0.879702 0.554603 0.336971 S\n0.554603 0.879702 0.336971 S\n0.120298 0.445397 0.663029 S\n0.771518 0.771518 0.665043 S\n0.445397 0.120298 0.663029 S\n",
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{
"id": "mp-1208740",
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"structure_string": "Sr8 Pt2\n1.0\n-6.310084 -6.310084 0.000000\n-6.310084 0.000000 -6.310084\n0.000000 -6.310084 -6.310084\nSr Pt\n8 2\ndirect\n0.620397 0.620397 0.620397 Sr\n0.138808 0.620397 0.620397 Sr\n0.620397 0.138808 0.620397 Sr\n0.611192 0.129603 0.129603 Sr\n0.129603 0.129603 0.129603 Sr\n0.620397 0.620397 0.138808 Sr\n0.129603 0.611192 0.129603 Sr\n0.129603 0.129603 0.611192 Sr\n0.000000 0.000000 0.000000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 10,
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"elements": [
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{
"id": "mp-1247367",
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"structure_string": "Sr10 Mn1 N8\n1.0\n11.738531 -0.789692 0.747358\n1.322394 4.680299 0.000000\n2.991157 -0.845136 8.101718\nSr Mn N\n10 1 8\ndirect\n0.411736 0.794132 0.710377 Sr\n0.588264 0.205868 0.289623 Sr\n0.058439 0.970780 0.778598 Sr\n0.941561 0.029220 0.221402 Sr\n0.714898 0.642552 0.537073 Sr\n0.285102 0.357448 0.462927 Sr\n0.807964 0.596017 0.937564 Sr\n0.192036 0.403983 0.062436 Sr\n0.393118 0.803442 0.138040 Sr\n0.606882 0.196558 0.861960 Sr\n0.000000 0.500000 0.500000 Mn\n0.184690 0.907655 0.957760 N\n0.815310 0.092345 0.042240 N\n0.385395 0.807302 0.442619 N\n0.614605 0.192698 0.557381 N\n0.613179 0.693410 0.861094 N\n0.386821 0.306590 0.138906 N\n0.962587 0.518706 0.327336 N\n0.037413 0.481294 0.672664 N\n",
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{
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"structure_string": "Mg8 Si12\n1.0\n1.790484 5.719119 0.000000\n-1.790484 5.719119 0.000000\n0.000000 0.571467 17.804375\nMg Si\n8 12\ndirect\n0.979035 0.979035 0.801501 Mg\n0.020965 0.020965 0.198499 Mg\n0.340799 0.340799 0.948456 Mg\n0.659201 0.659201 0.051544 Mg\n0.329844 0.329844 0.296118 Mg\n0.670156 0.670156 0.703882 Mg\n0.181963 0.181963 0.444560 Mg\n0.818037 0.818037 0.555440 Mg\n0.073034 0.073034 0.948375 Si\n0.926966 0.926966 0.051625 Si\n0.653166 0.653166 0.859333 Si\n0.346834 0.346834 0.140667 Si\n0.633736 0.633736 0.322853 Si\n0.366264 0.366264 0.677147 Si\n0.426720 0.426720 0.450120 Si\n0.573280 0.573280 0.549880 Si\n0.985829 0.985829 0.357563 Si\n0.014171 0.014171 0.642437 Si\n0.283623 0.283623 0.805194 Si\n0.716377 0.716377 0.194806 Si\n",
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.09e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.685000Z",
"spacegroup": 12
},
{
"id": "mp-26394",
"created_at": "2022-09-04T14:40:41.744652Z",
"structure_string": "Mn16 P12 O48\n1.0\n6.319502 0.000000 0.000000\n0.000000 9.998644 0.000000\n0.000000 0.000000 15.219651\nMn P O\n16 12 48\ndirect\n0.855087 0.566152 0.381658 Mn\n0.855087 0.566152 0.118342 Mn\n0.833905 0.159917 0.397015 Mn\n0.833905 0.159917 0.102985 Mn\n0.666095 0.659917 0.897015 Mn\n0.666095 0.659917 0.602985 Mn\n0.644913 0.066152 0.881658 Mn\n0.644913 0.066152 0.618342 Mn\n0.355087 0.933848 0.381658 Mn\n0.355087 0.933848 0.118342 Mn\n0.333905 0.340083 0.397015 Mn\n0.333905 0.340083 0.102985 Mn\n0.166095 0.840083 0.897015 Mn\n0.166095 0.840083 0.602985 Mn\n0.144913 0.433848 0.881658 Mn\n0.144913 0.433848 0.618342 Mn\n0.012381 0.402615 0.250000 P\n0.147764 0.135014 0.567196 P\n0.147764 0.135014 0.932804 P\n0.352236 0.635014 0.067196 P\n0.352236 0.635014 0.432804 P\n0.487619 0.902615 0.750000 P\n0.512381 0.097385 0.250000 P\n0.647764 0.364986 0.567196 P\n0.647764 0.364986 0.932804 P\n0.852236 0.864986 0.067196 P\n0.852236 0.864986 0.432804 P\n0.987619 0.597385 0.750000 P\n0.895523 0.789206 0.521133 O\n0.895523 0.789206 0.978867 O\n0.909593 0.354000 0.162351 O\n0.836308 0.467274 0.940179 O\n0.836308 0.467274 0.559821 O\n0.803497 0.759343 0.362918 O\n0.803497 0.759343 0.137082 O\n0.748487 0.627214 0.750000 O\n0.751513 0.127214 0.250000 O\n0.696503 0.259343 0.862918 O\n0.696503 0.259343 0.637082 O\n0.663692 0.967274 0.440179 O\n0.961463 0.040191 0.906788 O\n0.961463 0.040191 0.593212 O\n0.960695 0.555388 0.250000 O\n0.909593 0.354000 0.337649 O\n0.038537 0.959809 0.093212 O\n0.038537 0.959809 0.406788 O\n0.039305 0.444612 0.750000 O\n0.090407 0.646000 0.662351 O\n0.090407 0.646000 0.837649 O\n0.104477 0.210794 0.021133 O\n0.104477 0.210794 0.478867 O\n0.163692 0.532726 0.059821 O\n0.163692 0.532726 0.440179 O\n0.196503 0.240657 0.637082 O\n0.196503 0.240657 0.862918 O\n0.251513 0.372786 0.250000 O\n0.248487 0.872786 0.750000 O\n0.663692 0.967274 0.059821 O\n0.303497 0.740657 0.362918 O\n0.336308 0.032726 0.559821 O\n0.336308 0.032726 0.940179 O\n0.395523 0.710794 0.521133 O\n0.395523 0.710794 0.978867 O\n0.409593 0.146000 0.162351 O\n0.409593 0.146000 0.337649 O\n0.460695 0.944612 0.250000 O\n0.461463 0.459809 0.593212 O\n0.461463 0.459809 0.906788 O\n0.538537 0.540191 0.093212 O\n0.538537 0.540191 0.406788 O\n0.539305 0.055388 0.750000 O\n0.590407 0.854000 0.662351 O\n0.590407 0.854000 0.837649 O\n0.604477 0.289206 0.021133 O\n0.604477 0.289206 0.478867 O\n0.303497 0.740657 0.137082 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.4856574852371423,
"density_atomic": 0.079028718052951,
"volume": 961.6757284241698,
"volume_molar": 7.620192897428795,
"formula_full": "Mn16 P12 O48",
"formula_reduced": "Mn4(PO4)3",
"formula_anonymous": "A3B4C12",
"energy": -635.37406368,
"energy_per_atom": -8.360185048421052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -575.71006368,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 75.9986362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.333000Z",
"spacegroup": 62
}
]
}