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{
"id": "mp-1216789",
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"structure_string": "V2 Fe1 Cu3 O6\n1.0\n1.505462 5.824576 0.000000\n-1.505462 5.824576 0.000000\n0.000000 4.581266 7.855363\nV Fe Cu O\n2 1 3 6\ndirect\n0.336176 0.336176 0.828888 V\n0.663824 0.663824 0.171112 V\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Cu\n0.332984 0.332984 0.336576 Cu\n0.667016 0.667016 0.663424 Cu\n0.187644 0.187644 0.304124 O\n0.525932 0.525932 0.623861 O\n0.857643 0.857643 0.964102 O\n0.812356 0.812356 0.695876 O\n0.142357 0.142357 0.035898 O\n0.474068 0.474068 0.376139 O\n",
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{
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"structure_string": "La1 Mg2 Ni9\n1.0\n8.028526 -2.448505 0.000000\n8.028526 2.448505 0.000000\n7.281791 0.000000 4.174676\nLa Mg Ni\n1 2 9\ndirect\n0.000000 0.000000 0.000000 La\n0.855066 0.855066 0.855066 Mg\n0.144934 0.144934 0.144934 Mg\n0.586998 0.082793 0.586998 Ni\n0.082793 0.586998 0.586998 Ni\n0.586998 0.586998 0.082793 Ni\n0.413002 0.917207 0.413002 Ni\n0.917207 0.413002 0.413002 Ni\n0.333512 0.333512 0.333512 Ni\n0.413002 0.413002 0.917207 Ni\n0.500000 0.500000 0.500000 Ni\n0.666488 0.666488 0.666488 Ni\n",
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{
"id": "mp-1046751",
"created_at": "2022-09-04T14:45:43.120925Z",
"structure_string": "Nb4 Zn4 Fe2 O16\n1.0\n2.988257 9.760254 0.000000\n-2.988257 9.760254 0.000000\n0.000000 0.069813 5.301695\nNb Zn Fe O\n4 4 2 16\ndirect\n0.723564 0.046394 0.262452 Nb\n0.953606 0.276436 0.237548 Nb\n0.276436 0.953606 0.737548 Nb\n0.046394 0.723564 0.762452 Nb\n0.567165 0.872960 0.231317 Zn\n0.127040 0.432835 0.268683 Zn\n0.432835 0.127040 0.768683 Zn\n0.872960 0.567165 0.731317 Zn\n0.348148 0.651852 0.250000 Fe\n0.651852 0.348148 0.750000 Fe\n0.813923 0.045836 0.922634 O\n0.954164 0.186077 0.577366 O\n0.186077 0.954164 0.077366 O\n0.045836 0.813923 0.422634 O\n0.566683 0.315561 0.405115 O\n0.684439 0.433317 0.094885 O\n0.433317 0.684439 0.594885 O\n0.315561 0.566683 0.905115 O\n0.717560 0.924730 0.561875 O\n0.075270 0.282440 0.938125 O\n0.160227 0.452654 0.632496 O\n0.547346 0.839773 0.867504 O\n0.839773 0.547346 0.367504 O\n0.452654 0.160227 0.132496 O\n0.924730 0.717560 0.061875 O\n0.282440 0.075270 0.438125 O\n",
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"formula_full": "Nb4 Zn4 Fe2 O16",
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"spacegroup": 15
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{
"id": "mp-1199538",
"created_at": "2022-09-04T14:45:40.782114Z",
"structure_string": "Mn8 Fe4 P8 O44\n1.0\n0.000000 0.000000 7.868215\n9.676993 0.000000 0.000000\n0.000000 9.398756 0.000000\nMn Fe P O\n8 4 8 44\ndirect\n0.637140 0.956859 0.617046 Mn\n0.862860 0.543141 0.117046 Mn\n0.137140 0.543141 0.382954 Mn\n0.362860 0.956859 0.882954 Mn\n0.362860 0.043141 0.382954 Mn\n0.137140 0.456859 0.882954 Mn\n0.862860 0.456859 0.617046 Mn\n0.637140 0.043141 0.117046 Mn\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.283900 0.791489 0.608304 P\n0.216100 0.708511 0.108304 P\n0.783900 0.708511 0.391696 P\n0.716100 0.791489 0.891696 P\n0.716100 0.208511 0.391696 P\n0.783900 0.291489 0.891696 P\n0.216100 0.291489 0.608304 P\n0.283900 0.208511 0.108304 P\n0.331726 0.796518 0.768013 O\n0.168274 0.703482 0.268013 O\n0.831726 0.703482 0.231987 O\n0.668274 0.796518 0.731987 O\n0.668274 0.203482 0.231987 O\n0.831726 0.296518 0.731987 O\n0.168274 0.296518 0.768013 O\n0.331726 0.203482 0.268013 O\n0.414237 0.888424 0.526101 O\n0.085763 0.611576 0.026101 O\n0.914237 0.611576 0.473899 O\n0.585763 0.888424 0.973899 O\n0.585763 0.111576 0.473899 O\n0.914237 0.388424 0.973899 O\n0.085763 0.388424 0.526101 O\n0.414237 0.111576 0.026101 O\n0.295725 0.640143 0.554098 O\n0.204275 0.859857 0.054098 O\n0.795725 0.859857 0.445902 O\n0.704275 0.640143 0.945902 O\n0.704275 0.359857 0.445902 O\n0.795725 0.140143 0.945902 O\n0.204275 0.140143 0.554098 O\n0.295725 0.359857 0.054098 O\n0.102499 0.843934 0.588004 O\n0.397501 0.656066 0.088004 O\n0.602499 0.656066 0.411996 O\n0.897501 0.843934 0.911996 O\n0.897501 0.156066 0.411996 O\n0.602499 0.343934 0.911996 O\n0.397501 0.343934 0.588004 O\n0.102499 0.156066 0.088004 O\n0.500000 0.045604 0.750000 O\n0.000000 0.454396 0.250000 O\n0.500000 0.954396 0.250000 O\n0.000000 0.545604 0.750000 O\n0.154915 0.024895 0.846452 O\n0.345085 0.475105 0.346452 O\n0.654915 0.475105 0.153548 O\n0.845085 0.024895 0.653548 O\n0.845085 0.975105 0.153548 O\n0.654915 0.524895 0.653548 O\n0.345085 0.524895 0.846452 O\n0.154915 0.975105 0.346452 O\n",
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"elements": [
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"density": 3.7466226212633544,
"density_atomic": 0.08943200212104288,
"volume": 715.6274989055751,
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"formula_full": "Mn8 Fe4 P8 O44",
"formula_reduced": "Mn2FeP2O11",
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"energy": -495.44015996,
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"updated_at": "2021-11-28T01:37:11.422000Z",
"spacegroup": 60
},
{
"id": "mp-1191945",
"created_at": "2022-09-04T14:45:54.257299Z",
"structure_string": "Tb2 Fe17 N3\n1.0\n4.877928 -4.313247 0.000000\n4.877928 4.313247 0.000000\n1.063994 0.000000 6.423877\nTb Fe N\n2 17 3\ndirect\n0.658745 0.658745 0.658745 Tb\n0.341255 0.341255 0.341255 Tb\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.717916 0.282084 0.000000 Fe\n0.000000 0.717916 0.282084 Fe\n0.282084 0.000000 0.717916 Fe\n0.000000 0.282084 0.717916 Fe\n0.717916 0.000000 0.282084 Fe\n0.282084 0.717916 0.000000 Fe\n0.342881 0.342881 0.856624 Fe\n0.856624 0.342881 0.342881 Fe\n0.342881 0.856624 0.342881 Fe\n0.657119 0.657119 0.143376 Fe\n0.143376 0.657119 0.657119 Fe\n0.657119 0.143376 0.657119 Fe\n0.904921 0.904921 0.904921 Fe\n0.095079 0.095079 0.095079 Fe\n0.500000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n",
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"formula_full": "Tb2 Fe17 N3",
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},
{
"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",
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{
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"structure_string": "Th3 U1\n1.0\n4.926054 0.000000 0.000000\n0.000000 4.926054 0.000000\n0.000000 0.000000 4.926054\nTh U\n3 1\ndirect\n0.000000 0.500000 0.500000 Th\n0.500000 0.000000 0.500000 Th\n0.500000 0.500000 0.000000 Th\n0.000000 0.000000 0.000000 U\n",
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{
"id": "mp-540188",
"created_at": "2022-09-04T14:45:43.183473Z",
"structure_string": "Li2 Mn2 P4 O14\n1.0\n5.171934 0.000000 0.000000\n-0.279138 6.906722 0.000000\n-0.096614 -3.095314 7.454251\nLi Mn P O\n2 2 4 14\ndirect\n0.704381 0.162243 0.990822 Li\n0.239021 0.836344 0.428965 Li\n0.778760 0.766429 0.730165 Mn\n0.244249 0.215730 0.271763 Mn\n0.717481 0.538610 0.302238 P\n0.285436 0.462577 0.696477 P\n0.759581 0.887013 0.176260 P\n0.231429 0.110677 0.825440 P\n0.127019 0.651426 0.776375 O\n0.397861 0.964119 0.682546 O\n0.723682 0.645406 0.155988 O\n0.938264 0.055240 0.790041 O\n0.851790 0.701624 0.473295 O\n0.863413 0.340205 0.215690 O\n0.706491 0.875100 0.984846 O\n0.564859 0.018042 0.304224 O\n0.575416 0.510743 0.679986 O\n0.321753 0.139521 0.016626 O\n0.273335 0.347589 0.837480 O\n0.426319 0.499854 0.326798 O\n0.172017 0.294153 0.519642 O\n0.047893 0.944853 0.235996 O\n",
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"formula_full": "Li2 Mn2 P4 O14",
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{
"id": "mp-27045",
"created_at": "2022-09-04T14:45:53.716128Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n-3.056130 4.569430 -0.000035\n0.000019 -0.000035 6.255665\n6.849206 4.580846 -0.000006\nLi Co P O\n4 4 4 16\ndirect\n0.999999 0.250001 0.670301 Li\n0.500000 0.250001 0.170306 Li\n0.000001 0.749999 0.329699 Li\n0.500000 0.749999 0.829694 Li\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.999999 0.500000 0.000000 Co\n0.999998 0.749993 0.650048 P\n0.499998 0.749994 0.150060 P\n0.000002 0.250007 0.349952 P\n0.500002 0.250006 0.849940 P\n0.000002 0.046665 0.244888 O\n0.500000 0.046668 0.744883 O\n0.000000 0.546663 0.755112 O\n0.499999 0.546670 0.255116 O\n0.999998 0.953335 0.755112 O\n0.500000 0.953332 0.255117 O\n0.000000 0.453337 0.244888 O\n0.500001 0.453330 0.744884 O\n0.228301 0.749998 0.533799 O\n0.728302 0.749998 0.033808 O\n0.771699 0.250001 0.466201 O\n0.271698 0.250002 0.966192 O\n0.228310 0.250007 0.466200 O\n0.728305 0.250002 0.966193 O\n0.771690 0.749993 0.533800 O\n0.271695 0.749998 0.033807 O\n",
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{
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"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",
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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",
"nsites": 48,
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"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1850554524191166,
"density_atomic": 0.09526786062623044,
"volume": 503.842530780879,
"volume_molar": 6.3212721692439295,
"formula_full": "Li8 Mn7 Fe1 B8 O24",
"formula_reduced": "Li8Mn7Fe(BO3)8",
"formula_anonymous": "AB7C8D8E24",
"energy": -379.68666781,
"energy_per_atom": -7.910138912708334,
"energy_above_hull": null,
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"energy_uncorrected": -349.26666781,
"band_gap": 2.9811,
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"total_magnetization": 38.9648365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.855000Z",
"spacegroup": 1
},
{
"id": "mp-1247507",
"created_at": "2022-09-04T14:45:53.953791Z",
"structure_string": "Mg2 Sc2 Mo2 S8\n1.0\n6.462751 0.000066 3.731218\n2.162600 6.116768 3.716866\n-0.008378 -0.023501 7.476946\nMg Sc Mo S\n2 2 2 8\ndirect\n0.872467 0.877528 0.877526 Mg\n0.127544 0.122462 0.122458 Mg\n0.500006 0.500147 0.499819 Sc\n0.000089 0.499906 0.500085 Sc\n0.499974 0.499987 0.000032 Mo\n0.499948 0.999990 0.500081 Mo\n0.730431 0.745649 0.745696 S\n0.261113 0.252908 0.724865 S\n0.261112 0.724908 0.252863 S\n0.721796 0.254293 0.254332 S\n0.738857 0.275107 0.747143 S\n0.278233 0.745614 0.745685 S\n0.269550 0.254290 0.254361 S\n0.738883 0.747207 0.275056 S\n",
"nsites": 14,
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"elements": [
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"Sc",
"Mo",
"S"
],
"chemical_system": "Mg-Mo-S-Sc",
"density": 3.2910634320943597,
"density_atomic": 0.0472753695780344,
"volume": 296.1372935835246,
"volume_molar": 12.738431901753069,
"formula_full": "Mg2 Sc2 Mo2 S8",
"formula_reduced": "MgScMoS4",
"formula_anonymous": "ABCD4",
"energy": -91.26052565,
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"updated_at": "2021-11-28T01:37:11.908000Z",
"spacegroup": 74
}
]
}