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{
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{
"id": "mp-1077270",
"created_at": "2022-09-04T14:46:28.822188Z",
"structure_string": "Gd1 B2 Ir3\n1.0\n2.751528 -4.765786 0.000000\n2.751528 4.765786 0.000000\n0.000000 0.000000 3.150155\nGd B Ir\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Gd\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.500000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n",
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{
"id": "mp-1181160",
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"structure_string": "Mn2 Fe4 P4 O32\n1.0\n-7.909622 0.000000 0.000000\n0.220101 10.203219 0.000000\n-0.039589 -4.961505 -8.955924\nMn Fe P O\n2 4 4 32\ndirect\n0.829084 0.073920 0.461574 Mn\n0.170916 0.926080 0.538426 Mn\n0.830388 0.702252 0.013961 Fe\n0.169612 0.297748 0.986039 Fe\n0.649540 0.210778 0.982837 Fe\n0.350460 0.789222 0.017163 Fe\n0.893246 0.346586 0.797581 P\n0.106754 0.653414 0.202419 P\n0.631708 0.029087 0.183316 P\n0.368292 0.970913 0.816684 P\n0.852915 0.260031 0.628171 O\n0.147085 0.739969 0.371829 O\n0.868728 0.513064 0.843981 O\n0.131272 0.486936 0.156019 O\n0.773455 0.298617 0.885760 O\n0.226545 0.701383 0.114240 O\n0.079144 0.321198 0.828322 O\n0.920856 0.678802 0.171678 O\n0.758194 0.903201 0.093125 O\n0.241806 0.096799 0.906875 O\n0.626133 0.140240 0.123161 O\n0.373867 0.859760 0.876839 O\n0.692832 0.124422 0.349667 O\n0.307168 0.875578 0.650333 O\n0.454153 0.962885 0.181865 O\n0.545847 0.037115 0.818135 O\n0.563349 0.659972 0.994224 O\n0.436651 0.340028 0.005776 O\n0.949276 0.222338 0.060044 O\n0.050724 0.777662 0.939956 O\n0.002398 0.019559 0.364772 O\n0.997602 0.980441 0.635228 O\n0.513298 0.659945 0.411746 O\n0.486702 0.340055 0.588254 O\n0.730977 0.943453 0.477994 O\n0.269023 0.056547 0.522006 O\n0.576656 0.429662 0.571317 O\n0.423344 0.570338 0.428683 O\n0.524908 0.407926 0.135027 O\n0.475092 0.592074 0.864973 O\n0.011721 0.798541 0.830711 O\n0.988279 0.201459 0.169289 O\n",
"nsites": 42,
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],
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"volume": 722.7753571441244,
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"formula_full": "Mn2 Fe4 P4 O32",
"formula_reduced": "MnFe2(PO8)2",
"formula_anonymous": "AB2C2D16",
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"spacegroup": 2
},
{
"id": "mp-1186557",
"created_at": "2022-09-04T14:46:28.984461Z",
"structure_string": "Pm1 Er1 O3\n1.0\n4.266351 0.000000 0.000000\n0.000000 4.266351 0.000000\n0.000000 0.000000 4.266351\nPm Er O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Er\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"volume": 77.65505796283766,
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"formula_full": "Pm1 Er1 O3",
"formula_reduced": "PmErO3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "mp-1094107",
"created_at": "2022-09-04T14:46:28.987397Z",
"structure_string": "Na8 Zn8 S12\n1.0\n6.557116 7.428897 0.000000\n-6.557116 7.428897 0.000000\n0.000000 3.013294 6.023186\nNa Zn S\n8 8 12\ndirect\n0.815198 0.987719 0.620034 Na\n0.012281 0.184802 0.879966 Na\n0.184802 0.012281 0.379966 Na\n0.987719 0.815198 0.120034 Na\n0.718956 0.281044 0.750000 Na\n0.281044 0.718956 0.250000 Na\n0.428972 0.571028 0.750000 Na\n0.571028 0.428972 0.250000 Na\n0.363907 0.214388 0.797009 Zn\n0.785612 0.636093 0.702991 Zn\n0.636093 0.785612 0.202991 Zn\n0.214388 0.363907 0.297009 Zn\n0.081330 0.550967 0.758142 Zn\n0.449033 0.918670 0.741858 Zn\n0.918670 0.449033 0.241858 Zn\n0.550966 0.081330 0.258142 Zn\n0.276203 0.427046 0.568398 S\n0.572954 0.723797 0.931602 S\n0.723797 0.572954 0.431602 S\n0.427046 0.276203 0.068398 S\n0.578675 0.144587 0.553757 S\n0.855413 0.421325 0.946243 S\n0.421325 0.855413 0.446243 S\n0.144587 0.578675 0.053757 S\n0.000011 0.767781 0.552625 S\n0.232219 0.999989 0.947375 S\n0.999989 0.232219 0.447375 S\n0.767781 0.000011 0.052625 S\n",
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"chemical_system": "Na-S-Zn",
"density": 3.0900562969486756,
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"volume": 586.8045519000021,
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"formula_full": "Na8 Zn8 S12",
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"formula_anonymous": "A2B2C3",
"energy": -102.58269952,
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{
"id": "mp-779016",
"created_at": "2022-09-04T14:46:28.995201Z",
"structure_string": "Li8 Mn8 Si8 O36\n1.0\n5.129302 0.000000 0.000000\n0.000000 8.426939 0.000000\n0.000000 0.000000 13.931251\nLi Mn Si O\n8 8 8 36\ndirect\n0.365140 0.946356 0.660858 Li\n0.865140 0.553644 0.660858 Li\n0.865140 0.446356 0.839142 Li\n0.365140 0.053644 0.839142 Li\n0.634860 0.946356 0.160858 Li\n0.134860 0.553644 0.160858 Li\n0.134860 0.446356 0.339142 Li\n0.634860 0.053644 0.339142 Li\n0.378133 0.341459 0.670281 Mn\n0.878133 0.158541 0.670281 Mn\n0.878133 0.841459 0.829719 Mn\n0.378133 0.658541 0.829719 Mn\n0.621867 0.341459 0.170281 Mn\n0.121867 0.158541 0.170281 Mn\n0.121867 0.841459 0.329719 Mn\n0.621867 0.658541 0.329719 Mn\n0.784236 0.846798 0.528102 Si\n0.284236 0.653202 0.528102 Si\n0.284236 0.346798 0.971898 Si\n0.784236 0.153202 0.971898 Si\n0.215764 0.846798 0.028102 Si\n0.715764 0.653202 0.028102 Si\n0.715764 0.346798 0.471898 Si\n0.215764 0.153202 0.471898 Si\n0.556727 0.727045 0.569105 O\n0.056727 0.772955 0.569105 O\n0.725714 0.017912 0.574780 O\n0.225714 0.482088 0.574780 O\n0.713168 0.343856 0.591115 O\n0.213168 0.156144 0.591115 O\n0.560926 0.176523 0.735132 O\n0.060926 0.323477 0.735132 O\n0.028477 0.000000 0.750000 O\n0.528477 0.500000 0.750000 O\n0.560926 0.823477 0.764868 O\n0.060926 0.676523 0.764868 O\n0.213168 0.843856 0.908885 O\n0.713168 0.656144 0.908885 O\n0.725714 0.982088 0.925220 O\n0.225714 0.517912 0.925220 O\n0.556727 0.272955 0.930895 O\n0.056727 0.227045 0.930895 O\n0.943273 0.772955 0.069105 O\n0.443273 0.727045 0.069105 O\n0.774286 0.482088 0.074780 O\n0.274286 0.017912 0.074780 O\n0.286832 0.343856 0.091115 O\n0.786832 0.156144 0.091115 O\n0.939074 0.323477 0.235132 O\n0.439074 0.176523 0.235132 O\n0.971523 0.000000 0.250000 O\n0.471523 0.500000 0.250000 O\n0.439074 0.823477 0.264868 O\n0.939074 0.676523 0.264868 O\n0.786832 0.843856 0.408885 O\n0.286832 0.656144 0.408885 O\n0.274286 0.982088 0.425220 O\n0.774286 0.517912 0.425220 O\n0.443273 0.272955 0.430895 O\n0.943273 0.227045 0.430895 O\n",
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"volume": 602.1687824955799,
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"formula_full": "Li8 Mn8 Si8 O36",
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"spacegroup": 60
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{
"id": "mp-1207144",
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"structure_string": "Sm4 Mg2 Pd4\n1.0\n7.710311 0.000000 0.000000\n0.000000 7.710311 0.000000\n0.000000 0.000000 3.974055\nSm Mg Pd\n4 2 4\ndirect\n0.672088 0.172088 0.500000 Sm\n0.327912 0.827912 0.500000 Sm\n0.172088 0.327912 0.500000 Sm\n0.827912 0.672088 0.500000 Sm\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.130506 0.630506 0.000000 Pd\n0.869494 0.369494 0.000000 Pd\n0.630506 0.869494 0.000000 Pd\n0.369494 0.130506 0.000000 Pd\n",
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{
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"structure_string": "Pr2 Ga5 Au3\n1.0\n4.397590 0.000000 0.000000\n0.000000 4.397590 0.000000\n0.000000 0.000000 10.810865\nPr Ga Au\n2 5 3\ndirect\n0.000000 0.500000 0.252099 Pr\n0.500000 0.000000 0.747901 Pr\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.635855 Ga\n0.500000 0.000000 0.364145 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.868981 Au\n0.500000 0.000000 0.131019 Au\n0.500000 0.500000 0.500000 Au\n",
"nsites": 10,
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"formula_full": "Pr2 Ga5 Au3",
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{
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"structure_string": "Er1 Ti2 Ga4\n1.0\n-3.371655 3.371655 2.727606\n3.371655 -3.371655 2.727606\n3.371655 3.371655 -2.727606\nEr Ti Ga\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.250000 0.750000 0.500000 Ti\n0.750000 0.250000 0.500000 Ti\n0.301230 0.301230 0.602460 Ga\n0.698770 0.698770 0.397540 Ga\n0.698770 0.301230 0.000000 Ga\n0.301230 0.698770 0.000000 Ga\n",
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"formula_full": "Er1 Ti2 Ga4",
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{
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"created_at": "2022-09-04T14:46:28.286939Z",
"structure_string": "Li4 Cu4 C4 O12\n1.0\n7.925165 0.000000 0.000000\n0.000000 5.265208 0.000000\n0.000000 2.974969 6.640962\nLi Cu C O\n4 4 4 12\ndirect\n0.240717 0.142627 0.247143 Li\n0.740717 0.857373 0.252857 Li\n0.259283 0.142627 0.747143 Li\n0.759283 0.857373 0.752857 Li\n0.484411 0.704242 0.552402 Cu\n0.984411 0.295758 0.947598 Cu\n0.015589 0.704242 0.052402 Cu\n0.515589 0.295758 0.447598 Cu\n0.140337 0.751905 0.674719 C\n0.640337 0.248095 0.825281 C\n0.359663 0.751905 0.174719 C\n0.859663 0.248095 0.325281 C\n0.258249 0.907734 0.558886 O\n0.969599 0.129263 0.251746 O\n0.136072 0.485584 0.722251 O\n0.636072 0.514416 0.777749 O\n0.758249 0.092266 0.941114 O\n0.530401 0.129263 0.751746 O\n0.469599 0.870737 0.248254 O\n0.241751 0.907734 0.058886 O\n0.363928 0.485584 0.222251 O\n0.863928 0.514416 0.277749 O\n0.030401 0.870737 0.748254 O\n0.741751 0.092266 0.441114 O\n",
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{
"id": "mp-866205",
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"structure_string": "Tm1 Sb1 Pd2\n1.0\n0.000000 3.390272 3.390272\n3.390272 0.000000 3.390272\n3.390272 3.390272 0.000000\nTm Sb Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Sb\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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{
"id": "mp-1246497",
"created_at": "2022-09-04T14:46:28.311931Z",
"structure_string": "Li2 Ir1 N2\n1.0\n3.266835 0.000001 0.000004\n-1.633416 2.829161 0.000000\n-0.000007 -0.000004 5.019745\nLi Ir N\n2 1 2\ndirect\n0.666667 0.333333 0.356289 Li\n0.333333 0.666667 0.643711 Li\n0.000000 0.000000 0.000000 Ir\n0.666667 0.333333 0.796255 N\n0.333333 0.666667 0.203745 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Ir",
"N"
],
"chemical_system": "Ir-Li-N",
"density": 8.379284178199143,
"density_atomic": 0.10777137137245717,
"volume": 46.394510307566115,
"volume_molar": 5.58788543126868,
"formula_full": "Li2 Ir1 N2",
"formula_reduced": "Li2IrN2",
"formula_anonymous": "AB2C2",
"energy": -30.239308290000004,
"energy_per_atom": -6.047861658,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.517308289999995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.57e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.896000Z",
"spacegroup": 164
},
{
"id": "mp-1147681",
"created_at": "2022-09-04T14:46:24.992726Z",
"structure_string": "Li20 Zn2 P8 S32\n1.0\n7.908961 0.000000 0.000000\n0.000000 12.335017 0.000000\n0.000000 12.330195 12.987533\nLi Zn P S\n20 2 8 32\ndirect\n0.239333 0.340832 0.153992 Li\n0.242555 0.850386 0.155258 Li\n0.236310 0.848590 0.654016 Li\n0.242174 0.335880 0.655411 Li\n0.240513 0.912124 0.338301 Li\n0.245852 0.402582 0.347247 Li\n0.271463 0.909057 0.837090 Li\n0.728537 0.909057 0.337090 Li\n0.754148 0.402582 0.847247 Li\n0.759487 0.912124 0.838301 Li\n0.757826 0.335880 0.155411 Li\n0.763690 0.848590 0.154016 Li\n0.757445 0.850386 0.655258 Li\n0.760667 0.340832 0.653992 Li\n0.013176 0.669028 0.071225 Li\n0.986824 0.669028 0.571225 Li\n0.491205 0.066573 0.427140 Li\n0.488323 0.568767 0.425408 Li\n0.511677 0.568767 0.925408 Li\n0.508795 0.066573 0.927140 Li\n0.251196 0.400162 0.847999 Zn\n0.748804 0.400162 0.347999 Zn\n0.988823 0.089255 0.409440 P\n0.998899 0.585667 0.411917 P\n0.001101 0.585667 0.911917 P\n0.011177 0.089255 0.909440 P\n0.492757 0.156103 0.094161 P\n0.503332 0.656328 0.094858 P\n0.496668 0.656328 0.594858 P\n0.507243 0.156103 0.594161 P\n0.999468 0.382905 0.056129 S\n0.006090 0.882193 0.057580 S\n0.993910 0.882193 0.557580 S\n0.000532 0.382905 0.556129 S\n0.985350 0.764601 0.399522 S\n0.992136 0.252526 0.414653 S\n0.007864 0.252526 0.914653 S\n0.014650 0.764601 0.899522 S\n0.206018 0.111767 0.336361 S\n0.210340 0.611702 0.333623 S\n0.221373 0.604669 0.836099 S\n0.226517 0.107116 0.837397 S\n0.274206 0.041858 0.158007 S\n0.290656 0.526654 0.165841 S\n0.277508 0.524403 0.669130 S\n0.287724 0.040923 0.655608 S\n0.496851 0.322280 0.095775 S\n0.503492 0.815728 0.101788 S\n0.496508 0.815728 0.601788 S\n0.503149 0.322280 0.595775 S\n0.483668 0.750884 0.445596 S\n0.502207 0.259375 0.437755 S\n0.497793 0.259375 0.937755 S\n0.516332 0.750884 0.945596 S\n0.712276 0.040923 0.155608 S\n0.722492 0.524403 0.169130 S\n0.709344 0.526654 0.665841 S\n0.725794 0.041858 0.658007 S\n0.773483 0.107116 0.337397 S\n0.778627 0.604669 0.336099 S\n0.789660 0.611702 0.833623 S\n0.793982 0.111767 0.836361 S\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.022889493809673,
"density_atomic": 0.048933450312600546,
"volume": 1267.0269438170963,
"volume_molar": 12.30679774577285,
"formula_full": "Li20 Zn2 P8 S32",
"formula_reduced": "Li10Zn(PS4)4",
"formula_anonymous": "AB4C10D16",
"energy": -286.28073799,
"energy_per_atom": -4.617431257903226,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.18473799,
"band_gap": 2.5023,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.945000Z",
"spacegroup": 7
}
]
}