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{
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"results": [
{
"id": "mp-20618",
"created_at": "2022-09-04T14:39:13.113097Z",
"structure_string": "Y4 Co6 Si10\n1.0\n-2.769873 4.763406 5.635036\n2.769873 -4.763406 5.635036\n2.769873 4.763406 -5.635036\nY Co Si\n4 6 10\ndirect\n0.867577 0.633824 0.233753 Y\n0.132423 0.366176 0.766247 Y\n0.599928 0.866176 0.733753 Y\n0.400072 0.133824 0.266247 Y\n0.000000 0.250000 0.250000 Co\n0.745920 0.137864 0.608057 Co\n0.529807 0.637864 0.891943 Co\n0.470193 0.362136 0.108057 Co\n0.000000 0.750000 0.750000 Co\n0.254080 0.862136 0.391943 Co\n0.057460 0.899310 0.158150 Si\n0.942540 0.100690 0.841850 Si\n0.258840 0.600690 0.658150 Si\n0.741160 0.399310 0.341850 Si\n0.226445 0.976445 0.750000 Si\n0.773555 0.523555 0.750000 Si\n0.773555 0.023555 0.250000 Si\n0.500000 0.250000 0.750000 Si\n0.500000 0.750000 0.250000 Si\n0.226445 0.476445 0.250000 Si\n",
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"formula_full": "Y4 Co6 Si10",
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"spacegroup": 72
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{
"id": "mp-504314",
"created_at": "2022-09-04T14:39:05.748303Z",
"structure_string": "Cr4 P4 O16\n1.0\n9.239789 0.166895 -2.496236\n0.998559 5.492152 -1.005247\n-0.013692 0.108717 6.409798\nCr P O\n4 4 16\ndirect\n0.060414 0.258042 0.331198 Cr\n0.312116 0.874794 0.593596 Cr\n0.687876 0.125173 0.406408 Cr\n0.939602 0.742026 0.668812 Cr\n0.027352 0.179392 0.794759 P\n0.401093 0.301504 0.648165 P\n0.598904 0.698467 0.351835 P\n0.972648 0.820638 0.205229 P\n0.034513 0.373528 0.650569 O\n0.126357 0.931735 0.729583 O\n0.069281 0.269061 0.032654 O\n0.129311 0.885749 0.284472 O\n0.275124 0.211412 0.449436 O\n0.409967 0.112995 0.806067 O\n0.348703 0.567586 0.729358 O\n0.455709 0.734627 0.424840 O\n0.544288 0.265376 0.575172 O\n0.651298 0.432382 0.270652 O\n0.590029 0.886975 0.193925 O\n0.724878 0.788590 0.550556 O\n0.870692 0.114263 0.715534 O\n0.930724 0.730938 0.967335 O\n0.873633 0.068257 0.270427 O\n0.965488 0.626490 0.349419 O\n",
"nsites": 24,
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"elements": [
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"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.0058636453340144,
"density_atomic": 0.07390098626248465,
"volume": 324.7588593033899,
"volume_molar": 8.148931515758537,
"formula_full": "Cr4 P4 O16",
"formula_reduced": "CrPO4",
"formula_anonymous": "ABC4",
"energy": -198.79954646,
"energy_per_atom": -8.283314435833333,
"energy_above_hull": null,
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"energy_uncorrected": -179.81154646,
"band_gap": 1.2009999999999998,
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"updated_at": "2021-11-28T01:34:36.296000Z",
"spacegroup": 2
},
{
"id": "mp-776632",
"created_at": "2022-09-04T14:39:11.638967Z",
"structure_string": "Li4 Mn16 P24 O84\n1.0\n-7.669394 0.000000 0.027542\n-0.033501 0.000000 9.610728\n0.000000 22.184029 0.000000\nLi Mn P O\n4 16 24 84\ndirect\n0.970062 0.776084 0.611389 Li\n0.529936 0.723914 0.111388 Li\n0.470062 0.276084 0.888611 Li\n0.029936 0.223914 0.388612 Li\n0.940786 0.775731 0.255602 Mn\n0.559214 0.724269 0.755602 Mn\n0.440786 0.275731 0.244398 Mn\n0.059214 0.224269 0.744398 Mn\n0.960162 0.709801 0.760122 Mn\n0.967136 0.269748 0.512356 Mn\n0.532864 0.230252 0.012356 Mn\n0.539838 0.790199 0.260122 Mn\n0.460162 0.209801 0.739878 Mn\n0.467136 0.769748 0.987644 Mn\n0.032864 0.730252 0.487644 Mn\n0.039838 0.290199 0.239878 Mn\n0.941238 0.244477 0.994652 Mn\n0.558762 0.255523 0.494652 Mn\n0.441238 0.744477 0.505348 Mn\n0.058762 0.755523 0.005348 Mn\n0.762193 0.997127 0.684961 P\n0.771012 0.834247 0.884729 P\n0.757120 0.158832 0.854542 P\n0.756572 0.445560 0.699654 P\n0.738366 0.967172 0.546488 P\n0.732199 0.531497 0.562987 P\n0.767801 0.968503 0.062987 P\n0.761634 0.532828 0.046488 P\n0.743428 0.054440 0.199654 P\n0.742880 0.341168 0.354542 P\n0.728988 0.665753 0.384729 P\n0.737807 0.502873 0.184961 P\n0.262193 0.497127 0.815039 P\n0.271012 0.334247 0.615271 P\n0.257120 0.658832 0.645458 P\n0.256572 0.945560 0.800346 P\n0.238366 0.467172 0.953512 P\n0.232199 0.031497 0.937013 P\n0.267801 0.468503 0.437013 P\n0.261634 0.032828 0.453512 P\n0.243428 0.554440 0.300346 P\n0.242880 0.841168 0.145458 P\n0.228988 0.165753 0.115271 P\n0.237807 0.002873 0.315039 P\n0.942326 0.597900 0.043902 O\n0.934197 0.378565 0.708044 O\n0.920302 0.799886 0.926370 O\n0.894334 0.619642 0.557133 O\n0.917455 0.207831 0.821664 O\n0.925712 0.074542 0.704478 O\n0.939720 0.892263 0.053411 O\n0.918053 0.321618 0.318145 O\n0.911142 0.689396 0.409274 O\n0.907761 0.424761 0.184583 O\n0.900441 0.132565 0.220298 O\n0.880702 0.895591 0.511716 O\n0.811059 0.950863 0.615490 O\n0.784342 0.995409 0.865400 O\n0.783245 0.750071 0.824202 O\n0.773749 0.023757 0.130578 O\n0.776557 0.265464 0.414529 O\n0.751079 0.853129 0.716365 O\n0.757134 0.589275 0.732668 O\n0.768442 0.373457 0.033195 O\n0.756332 0.100945 0.023163 O\n0.743668 0.399055 0.523163 O\n0.731558 0.126543 0.533195 O\n0.742866 0.910725 0.232668 O\n0.748921 0.646871 0.216365 O\n0.723443 0.234536 0.914529 O\n0.726251 0.476243 0.630578 O\n0.716755 0.749929 0.324202 O\n0.715658 0.504591 0.365400 O\n0.688941 0.549137 0.115490 O\n0.619298 0.604409 0.011716 O\n0.599559 0.367435 0.720298 O\n0.592239 0.075239 0.684583 O\n0.588858 0.810604 0.909274 O\n0.581947 0.178382 0.818145 O\n0.560280 0.607737 0.553411 O\n0.574288 0.425458 0.204478 O\n0.582545 0.292169 0.321664 O\n0.605666 0.880358 0.057133 O\n0.579698 0.700114 0.426370 O\n0.565803 0.121435 0.208044 O\n0.557674 0.902100 0.543902 O\n0.442326 0.097900 0.456098 O\n0.434197 0.878565 0.791956 O\n0.420302 0.299886 0.573630 O\n0.394334 0.119642 0.942867 O\n0.417455 0.707831 0.678336 O\n0.425712 0.574542 0.795522 O\n0.439720 0.392263 0.446589 O\n0.418053 0.821618 0.181855 O\n0.411142 0.189396 0.090726 O\n0.407761 0.924761 0.315417 O\n0.400441 0.632565 0.279702 O\n0.380702 0.395591 0.988284 O\n0.311059 0.450863 0.884510 O\n0.284342 0.495409 0.634600 O\n0.283245 0.250071 0.675798 O\n0.273749 0.523757 0.369422 O\n0.276557 0.765464 0.085471 O\n0.251079 0.353129 0.783635 O\n0.257134 0.089275 0.767332 O\n0.268442 0.873457 0.466805 O\n0.256332 0.600945 0.476837 O\n0.243668 0.899055 0.976837 O\n0.231558 0.626543 0.966805 O\n0.242866 0.410725 0.267332 O\n0.248921 0.146871 0.283635 O\n0.223443 0.734536 0.585471 O\n0.226251 0.976243 0.869422 O\n0.216755 0.249929 0.175798 O\n0.215658 0.004591 0.134600 O\n0.188941 0.049137 0.384510 O\n0.119298 0.104409 0.488284 O\n0.099559 0.867435 0.779702 O\n0.092239 0.575239 0.815417 O\n0.088858 0.310604 0.590726 O\n0.081947 0.678382 0.681855 O\n0.060280 0.107737 0.946589 O\n0.074288 0.925458 0.295522 O\n0.082545 0.792169 0.178336 O\n0.105666 0.380358 0.442867 O\n0.079698 0.200114 0.073630 O\n0.065803 0.621435 0.291956 O\n0.057674 0.402100 0.956098 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.040618987932517,
"density_atomic": 0.07828123098241328,
"volume": 1635.1301377562213,
"volume_molar": 7.692956133192308,
"formula_full": "Li4 Mn16 P24 O84",
"formula_reduced": "LiMn4(P2O7)3",
"formula_anonymous": "AB4C6D21",
"energy": -1017.63772723,
"energy_per_atom": -7.950294743984375,
"energy_above_hull": null,
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"energy_uncorrected": -933.24172723,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 68.0000196,
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"updated_at": "2021-11-28T01:34:43.032000Z",
"spacegroup": 14
},
{
"id": "mp-1217806",
"created_at": "2022-09-04T14:39:06.673338Z",
"structure_string": "Tb8 Gd4 Ga20 O48\n1.0\n-6.232927 6.232927 6.232188\n6.232927 -6.232927 6.232188\n6.232927 6.232927 -6.232188\nTb Gd Ga O\n8 4 20 48\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.750000 0.500000 Tb\n0.750044 0.875000 0.375044 Tb\n0.499956 0.375000 0.624956 Tb\n0.625000 0.500044 0.375044 Tb\n0.125000 0.249956 0.624956 Tb\n0.750000 0.250000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000127 0.375000 0.125127 Gd\n0.249873 0.875000 0.874873 Gd\n0.125000 0.750127 0.125127 Gd\n0.625000 0.999873 0.874873 Gd\n0.749564 0.375000 0.874564 Ga\n0.500436 0.875000 0.125436 Ga\n0.125000 0.000224 0.375224 Ga\n0.625000 0.749776 0.624776 Ga\n0.250189 0.250189 0.000000 Ga\n0.999811 0.499811 0.500000 Ga\n0.999776 0.875000 0.624776 Ga\n0.250224 0.375000 0.375224 Ga\n0.625000 0.250436 0.125436 Ga\n0.125000 0.499564 0.874564 Ga\n0.500189 0.000189 0.500000 Ga\n0.749811 0.749811 0.000000 Ga\n0.375518 0.625145 0.250252 Ga\n0.875107 0.124855 0.250372 Ga\n0.874482 0.624735 0.749628 Ga\n0.374893 0.125266 0.749748 Ga\n0.874735 0.625107 0.250252 Ga\n0.375265 0.125518 0.250372 Ga\n0.875145 0.124893 0.749628 Ga\n0.374855 0.624482 0.749748 Ga\n0.253514 0.530952 0.334078 O\n0.053126 0.219048 0.222562 O\n0.996486 0.830564 0.777438 O\n0.196874 0.919436 0.665922 O\n0.079551 0.651434 0.871335 O\n0.170449 0.541784 0.071883 O\n0.780099 0.208216 0.128665 O\n0.469901 0.098566 0.928117 O\n0.793332 0.947411 0.045314 O\n0.902097 0.748018 0.954686 O\n0.347903 0.802589 0.345920 O\n0.456668 0.001982 0.654080 O\n0.498104 0.719925 0.167377 O\n0.697452 0.030075 0.278179 O\n0.751896 0.419273 0.721821 O\n0.552548 0.330727 0.832623 O\n0.669131 0.596764 0.626832 O\n0.580869 0.707701 0.427633 O\n0.969932 0.042299 0.373168 O\n0.280068 0.153236 0.572367 O\n0.957686 0.302622 0.455770 O\n0.846851 0.501916 0.544230 O\n0.403149 0.447379 0.155065 O\n0.292314 0.248084 0.844935 O\n0.669273 0.447452 0.167377 O\n0.580727 0.248104 0.278179 O\n0.969925 0.302548 0.721821 O\n0.280075 0.501896 0.832623 O\n0.957701 0.030068 0.626832 O\n0.846764 0.719932 0.427633 O\n0.403236 0.330869 0.373168 O\n0.292299 0.419131 0.572367 O\n0.498084 0.153149 0.455770 O\n0.697379 0.042314 0.544230 O\n0.751916 0.707686 0.155065 O\n0.552622 0.596851 0.844935 O\n0.080564 0.803126 0.334078 O\n0.169436 0.003514 0.222562 O\n0.780952 0.946874 0.777438 O\n0.469048 0.746486 0.665922 O\n0.791784 0.219901 0.871335 O\n0.901434 0.530099 0.071883 O\n0.348566 0.920449 0.128665 O\n0.458216 0.829551 0.928117 O\n0.251982 0.097903 0.045314 O\n0.052589 0.206668 0.954686 O\n0.998018 0.543332 0.345920 O\n0.197411 0.652097 0.654080 O\n",
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"density": 6.966161803595334,
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"formula_full": "Tb8 Gd4 Ga20 O48",
"formula_reduced": "Tb2GdGa5O12",
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"energy": -628.05986642,
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"updated_at": "2021-11-28T01:34:32.420000Z",
"spacegroup": 98
},
{
"id": "mp-1210187",
"created_at": "2022-09-04T14:39:08.555917Z",
"structure_string": "Nd8 Ru4 O20\n1.0\n3.987929 0.000000 0.000000\n0.000000 10.652589 0.000000\n0.000000 0.000000 11.547037\nNd Ru O\n8 4 20\ndirect\n0.250000 0.601699 0.230761 Nd\n0.750000 0.398301 0.769239 Nd\n0.750000 0.898301 0.730761 Nd\n0.250000 0.101699 0.269239 Nd\n0.250000 0.632965 0.565676 Nd\n0.750000 0.367035 0.434324 Nd\n0.750000 0.867035 0.065676 Nd\n0.250000 0.132965 0.934324 Nd\n0.250000 0.688527 0.882303 Ru\n0.750000 0.311473 0.117697 Ru\n0.750000 0.811473 0.382303 Ru\n0.250000 0.188527 0.617697 Ru\n0.250000 0.988779 0.095311 O\n0.750000 0.011221 0.904689 O\n0.750000 0.511221 0.595311 O\n0.250000 0.488779 0.404689 O\n0.250000 0.720298 0.044450 O\n0.750000 0.279702 0.955550 O\n0.750000 0.779702 0.544450 O\n0.250000 0.220298 0.455550 O\n0.250000 0.774381 0.729374 O\n0.750000 0.225619 0.270626 O\n0.750000 0.725619 0.229374 O\n0.250000 0.274381 0.770626 O\n0.250000 0.532950 0.800249 O\n0.750000 0.467050 0.199751 O\n0.750000 0.967050 0.300249 O\n0.250000 0.032950 0.699751 O\n0.250000 0.764147 0.384389 O\n0.750000 0.235853 0.615611 O\n0.750000 0.735853 0.884389 O\n0.250000 0.264147 0.115611 O\n",
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"elements": [
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],
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"density": 6.357973481802871,
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"volume": 490.5385538286341,
"volume_molar": 9.231538185508974,
"formula_full": "Nd8 Ru4 O20",
"formula_reduced": "Nd2RuO5",
"formula_anonymous": "AB2C5",
"energy": -264.52364375,
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"updated_at": "2021-11-28T01:34:37.446000Z",
"spacegroup": 62
},
{
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