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{
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"results": [
{
"id": "mp-1209758",
"created_at": "2022-09-04T14:45:41.364383Z",
"structure_string": "Nd2 Mn1 P2 O1\n1.0\n3.368504 0.000000 0.000000\n0.000000 3.368504 0.000000\n0.000000 0.000000 14.853867\nNd Mn P O\n2 1 2 1\ndirect\n0.500000 0.500000 0.642219 Nd\n0.500000 0.500000 0.357781 Nd\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.158744 P\n0.500000 0.500000 0.841256 P\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Nd2 Mn1 P2 O1",
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{
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"structure_string": "Li16 Ni2 O10 F2\n1.0\n2.757155 -4.775532 0.000000\n2.757155 4.775532 0.000000\n0.000000 0.000000 10.850882\nLi Ni O F\n16 2 10 2\ndirect\n0.976491 0.687898 0.772484 Li\n0.018736 0.638055 0.121050 Li\n0.981264 0.361945 0.621050 Li\n0.023509 0.312102 0.272484 Li\n0.333333 0.666667 0.414784 Li\n0.333333 0.666667 0.926232 Li\n0.312102 0.288594 0.772484 Li\n0.361945 0.380680 0.121050 Li\n0.638055 0.619320 0.621050 Li\n0.288594 0.976491 0.272484 Li\n0.687898 0.711406 0.272484 Li\n0.380680 0.018736 0.621050 Li\n0.666667 0.333333 0.914784 Li\n0.666667 0.333333 0.426232 Li\n0.619320 0.981264 0.121050 Li\n0.711406 0.023509 0.772484 Li\n0.000000 0.000000 0.988608 Ni\n0.000000 0.000000 0.488608 Ni\n0.001643 0.680109 0.947758 O\n0.998357 0.319891 0.447758 O\n0.333333 0.666667 0.212845 O\n0.000000 0.000000 0.671075 O\n0.000000 0.000000 0.171075 O\n0.319891 0.321535 0.947758 O\n0.321535 0.001643 0.447758 O\n0.680109 0.678465 0.447758 O\n0.666667 0.333333 0.712845 O\n0.678465 0.998357 0.947758 O\n0.333333 0.666667 0.708207 F\n0.666667 0.333333 0.208207 F\n",
"nsites": 30,
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"elements": [
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"O",
"F"
],
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"density": 2.4781212006318425,
"density_atomic": 0.10498887380163878,
"volume": 285.7445642924091,
"volume_molar": 5.7359799585791915,
"formula_full": "Li16 Ni2 O10 F2",
"formula_reduced": "Li8NiO5F",
"formula_anonymous": "ABC5D8",
"energy": -156.19988682000002,
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"band_gap": 1.8044,
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"updated_at": "2021-11-28T01:37:19.400000Z",
"spacegroup": 173
},
{
"id": "mp-1209782",
"created_at": "2022-09-04T14:45:41.711240Z",
"structure_string": "Pr2 Sb3 Pd1\n1.0\n9.831525 0.000000 0.000000\n0.000000 9.831525 0.000000\n0.000000 0.000000 34.132600\nPr Sb Pd\n2 3 1\ndirect\n0.500000 0.500000 0.263854 Pr\n0.500000 0.500000 0.736146 Pr\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.656434 Sb\n0.500000 0.500000 0.343566 Sb\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 6,
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"elements": [
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"Sb",
"Pd"
],
"chemical_system": "Pd-Pr-Sb",
"density": 0.3792538737437613,
"density_atomic": 0.00181861221311589,
"volume": 3299.219018066527,
"volume_molar": 331.13935541442686,
"formula_full": "Pr2 Sb3 Pd1",
"formula_reduced": "Pr2Sb3Pd",
"formula_anonymous": "AB2C3",
"energy": -13.20986522,
"energy_per_atom": -2.201644203333333,
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"band_gap": 0.0933999999999999,
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"is_magnetic": true,
"total_magnetization": 3.309711,
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"updated_at": "2021-11-28T01:37:18.927000Z",
"spacegroup": 123
},
{
"id": "mp-1216266",
"created_at": "2022-09-04T14:45:41.804101Z",
"structure_string": "U1 Cr1 Cu1 Si2\n1.0\n-1.970823 1.970823 5.179240\n1.970823 -1.970823 5.179240\n1.970823 1.970823 -5.179240\nU Cr Cu Si\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 U\n0.250000 0.750000 0.500000 Cr\n0.750000 0.250000 0.500000 Cu\n0.614741 0.614741 0.000000 Si\n0.385259 0.385259 0.000000 Si\n",
"nsites": 5,
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"elements": [
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"Cr",
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"Si"
],
"chemical_system": "Cr-Cu-Si-U",
"density": 8.455481030988562,
"density_atomic": 0.062136778432506756,
"volume": 80.467641325033,
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"formula_full": "U1 Cr1 Cu1 Si2",
"formula_reduced": "UCrCuSi2",
"formula_anonymous": "ABCD2",
"energy": -36.79803778,
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"updated_at": "2021-11-28T01:37:19.207000Z",
"spacegroup": 119
},
{
"id": "mp-1245366",
"created_at": "2022-09-04T14:45:41.343384Z",
"structure_string": "Na24 Mn8 N16\n1.0\n9.502261 0.000000 0.000000\n6.334840 8.958817 0.000000\n-6.334840 4.479408 7.758563\nNa Mn N\n24 8 16\ndirect\n0.186606 0.066990 0.952721 Na\n0.813394 0.753596 0.547279 Na\n0.813394 0.433010 0.766115 Na\n0.186606 0.746404 0.733885 Na\n0.281162 0.766115 0.300875 Na\n0.718838 0.733885 0.019711 Na\n0.281162 0.952721 0.480289 Na\n0.718838 0.547279 0.199125 Na\n0.679414 0.019711 0.746404 Na\n0.679414 0.300875 0.433010 Na\n0.320586 0.199125 0.753596 Na\n0.320586 0.480289 0.066990 Na\n0.813394 0.933010 0.047279 Na\n0.186606 0.246404 0.452721 Na\n0.186606 0.566990 0.233885 Na\n0.813394 0.253596 0.266115 Na\n0.718838 0.233885 0.699125 Na\n0.281162 0.266115 0.980289 Na\n0.718838 0.047279 0.519711 Na\n0.281162 0.452721 0.800875 Na\n0.320586 0.980289 0.253596 Na\n0.320586 0.699125 0.566990 Na\n0.679414 0.800875 0.246404 Na\n0.679414 0.519711 0.933010 Na\n0.210639 0.000000 0.710639 Mn\n0.789361 0.710639 0.789361 Mn\n0.789361 0.500000 0.500000 Mn\n0.210639 0.789361 0.000000 Mn\n0.789361 0.000000 0.289361 Mn\n0.210639 0.289361 0.210639 Mn\n0.210639 0.500000 0.500000 Mn\n0.789361 0.210639 0.000000 Mn\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.927427 0.750000 N\n0.500000 0.572573 0.250000 N\n0.000000 0.250000 0.677427 N\n0.000000 0.750000 0.822573 N\n0.645144 0.677427 0.572573 N\n0.354856 0.822573 0.927427 N\n0.500000 0.072573 0.250000 N\n0.500000 0.427427 0.750000 N\n0.000000 0.750000 0.322573 N\n0.000000 0.250000 0.177427 N\n0.354856 0.322573 0.427427 N\n0.645144 0.177427 0.072573 N\n",
"nsites": 48,
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"elements": [
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"Mn",
"N"
],
"chemical_system": "Mn-N-Na",
"density": 3.0556054561257278,
"density_atomic": 0.07267454574643442,
"volume": 660.4788445114566,
"volume_molar": 8.28645118885447,
"formula_full": "Na24 Mn8 N16",
"formula_reduced": "Na3MnN2",
"formula_anonymous": "AB2C3",
"energy": -237.38031368,
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"updated_at": "2021-11-28T01:37:18.100000Z",
"spacegroup": 206
},
{
"id": "mp-778297",
"created_at": "2022-09-04T14:45:41.355862Z",
"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n5.257537 0.000000 0.000000\n0.039837 9.112468 0.000000\n0.185372 0.294730 10.516627\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.146432 0.174544 0.668693 Li\n0.187764 0.160619 0.168267 Li\n0.322490 0.330491 0.416825 Li\n0.336506 0.325701 0.917233 Li\n0.647678 0.674024 0.667469 Li\n0.688493 0.660478 0.167965 Li\n0.820612 0.831439 0.417803 Li\n0.836131 0.825562 0.917892 Li\n0.177445 0.498706 0.132727 Mn\n0.159371 0.839047 0.633225 Mn\n0.331301 0.664637 0.382809 Mn\n0.331143 0.998106 0.883395 Mn\n0.678207 0.999092 0.133330 Mn\n0.829977 0.165033 0.385722 Mn\n0.829646 0.496226 0.881776 Mn\n0.654920 0.340459 0.632463 Fe\n0.173362 0.829256 0.125787 B\n0.160171 0.499757 0.625236 B\n0.336529 0.997897 0.375924 B\n0.327779 0.667037 0.875246 B\n0.673457 0.329241 0.125913 B\n0.657048 0.003115 0.626749 B\n0.836699 0.498187 0.376784 B\n0.827578 0.167093 0.874676 B\n0.096308 0.481377 0.346353 O\n0.089047 0.179343 0.860869 O\n0.173888 0.788994 0.845000 O\n0.194340 0.876389 0.417938 O\n0.222936 0.134403 0.361504 O\n0.216092 0.535362 0.917181 O\n0.275023 0.363063 0.612535 O\n0.288670 0.964645 0.095837 O\n0.301801 0.626443 0.596532 O\n0.322146 0.710344 0.166975 O\n0.413388 0.314703 0.111149 O\n0.403780 0.016526 0.666912 O\n0.596153 0.981877 0.345524 O\n0.589324 0.678735 0.860404 O\n0.673362 0.288499 0.843670 O\n0.694068 0.377280 0.419139 O\n0.724224 0.635012 0.361372 O\n0.717516 0.035218 0.917548 O\n0.788333 0.464774 0.095754 O\n0.766169 0.865644 0.611112 O\n0.800772 0.129520 0.598287 O\n0.822149 0.210597 0.167239 O\n0.913465 0.814665 0.111151 O\n0.905708 0.510233 0.663709 O\n",
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],
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"volume": 503.842530780879,
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"formula_full": "Li8 Mn7 Fe1 B8 O24",
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"spacegroup": 1
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{
"id": "mp-554636",
"created_at": "2022-09-04T14:45:41.507461Z",
"structure_string": "Gd16 B8 O24 F24\n1.0\n6.252088 0.000000 0.000000\n0.000000 8.391078 0.000000\n0.000000 0.992817 16.710914\nGd B O F\n16 8 24 24\ndirect\n0.147196 0.319804 0.809880 Gd\n0.139579 0.058237 0.325814 Gd\n0.868755 0.666798 0.430692 Gd\n0.631245 0.166798 0.430692 Gd\n0.368755 0.833202 0.569308 Gd\n0.144485 0.300475 0.055139 Gd\n0.852804 0.680196 0.190120 Gd\n0.360421 0.558237 0.325814 Gd\n0.639579 0.441763 0.674186 Gd\n0.131245 0.333202 0.569308 Gd\n0.355515 0.800475 0.055139 Gd\n0.855515 0.699525 0.944861 Gd\n0.352804 0.819804 0.809880 Gd\n0.860421 0.941763 0.674186 Gd\n0.644485 0.199525 0.944861 Gd\n0.647196 0.180196 0.190120 Gd\n0.158536 0.040545 0.946859 B\n0.847973 0.401212 0.327913 B\n0.152027 0.598788 0.672087 B\n0.341464 0.540545 0.946859 B\n0.652027 0.901212 0.327913 B\n0.658536 0.459455 0.053141 B\n0.347973 0.098788 0.672087 B\n0.841464 0.959455 0.053141 B\n0.694292 0.437058 0.385015 O\n0.194292 0.062942 0.614985 O\n0.648130 0.614672 0.076938 O\n0.856551 0.244987 0.305201 O\n0.356551 0.255013 0.694799 O\n0.805708 0.937058 0.385015 O\n0.695989 0.928837 0.991961 O\n0.305708 0.562942 0.614985 O\n0.195989 0.571163 0.008039 O\n0.012538 0.478425 0.696450 O\n0.804011 0.428837 0.991961 O\n0.143449 0.755013 0.694799 O\n0.512538 0.021575 0.303550 O\n0.487462 0.978425 0.696450 O\n0.643449 0.744987 0.305201 O\n0.851870 0.114672 0.076938 O\n0.520546 0.336732 0.076877 O\n0.479454 0.663268 0.923123 O\n0.020546 0.163268 0.923123 O\n0.351870 0.385328 0.923062 O\n0.979454 0.836732 0.076877 O\n0.304011 0.071163 0.008039 O\n0.148130 0.885328 0.923062 O\n0.987462 0.521575 0.303550 O\n0.174251 0.509891 0.451343 F\n0.429111 0.094677 0.849720 F\n0.172225 0.784848 0.353372 F\n0.929111 0.405323 0.150280 F\n0.228626 0.678801 0.188132 F\n0.271374 0.178801 0.188132 F\n0.728626 0.821199 0.811868 F\n0.429381 0.541835 0.770954 F\n0.523791 0.703524 0.467108 F\n0.070889 0.594677 0.849720 F\n0.827775 0.215152 0.646628 F\n0.570889 0.905323 0.150280 F\n0.672225 0.715152 0.646628 F\n0.570619 0.458165 0.229046 F\n0.476209 0.296476 0.532892 F\n0.327775 0.284848 0.353372 F\n0.976209 0.203524 0.467108 F\n0.023791 0.796476 0.532892 F\n0.929381 0.958165 0.229046 F\n0.325749 0.009891 0.451343 F\n0.825749 0.490109 0.548657 F\n0.070619 0.041835 0.770954 F\n0.771374 0.321199 0.811868 F\n0.674251 0.990109 0.548657 F\n",
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"formula_full": "Gd16 B8 O24 F24",
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{
"id": "mp-1095148",
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"structure_string": "Ti3 Fe3 As3\n1.0\n3.170428 -5.491343 0.000000\n3.170428 5.491343 0.000000\n0.000000 0.000000 3.589550\nTi Fe As\n3 3 3\ndirect\n0.000000 0.410469 0.500000 Ti\n0.589531 0.589531 0.500000 Ti\n0.410469 0.000000 0.500000 Ti\n0.000000 0.750062 0.000000 Fe\n0.249938 0.249938 0.000000 Fe\n0.750062 0.000000 0.000000 Fe\n0.333333 0.666667 0.000000 As\n0.666667 0.333333 0.000000 As\n0.000000 0.000000 0.500000 As\n",
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{
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{
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{
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{
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}