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{
"id": "mp-695928",
"created_at": "2022-09-04T14:44:12.981343Z",
"structure_string": "Co4 P4 H24 O24 F4\n1.0\n4.764381 0.046519 -0.814172\n-0.492467 11.207338 -1.185563\n0.060422 -0.060168 10.411947\nCo P H O F\n4 4 24 24 4\ndirect\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.073224 0.419449 0.695263 P\n0.073618 0.919944 0.695791 P\n0.926383 0.080057 0.304209 P\n0.926775 0.580551 0.304737 P\n0.508852 0.385528 0.896785 H\n0.509459 0.885423 0.896995 H\n0.490540 0.114577 0.103005 H\n0.491148 0.614472 0.103215 H\n0.731133 0.281441 0.919538 H\n0.731930 0.781363 0.919433 H\n0.268070 0.218638 0.080567 H\n0.268866 0.718558 0.080462 H\n0.236180 0.408811 0.211172 H\n0.235809 0.908996 0.210779 H\n0.764191 0.091004 0.789221 H\n0.763820 0.591189 0.788828 H\n0.461443 0.399122 0.115171 H\n0.461324 0.899116 0.114943 H\n0.538676 0.100884 0.885057 H\n0.538557 0.600878 0.884829 H\n0.646469 0.266800 0.405180 H\n0.645119 0.767443 0.403896 H\n0.354882 0.232557 0.596104 H\n0.353531 0.733200 0.594820 H\n0.858815 0.370658 0.389635 H\n0.858356 0.870922 0.388083 H\n0.141644 0.129078 0.611917 H\n0.141185 0.629342 0.610365 H\n0.204644 0.444734 0.840814 O\n0.206254 0.944820 0.841163 O\n0.793746 0.055180 0.158837 O\n0.795356 0.555266 0.159186 O\n0.287044 0.388428 0.605585 O\n0.284979 0.889189 0.604801 O\n0.715021 0.110811 0.395199 O\n0.712956 0.611573 0.394415 O\n0.866347 0.015582 0.654259 O\n0.866905 0.515191 0.652679 O\n0.133095 0.484810 0.347321 O\n0.133653 0.984418 0.345741 O\n0.690387 0.364798 0.949841 O\n0.691070 0.864617 0.949941 O\n0.308930 0.135383 0.050059 O\n0.309613 0.635202 0.050159 O\n0.263089 0.381831 0.118847 O\n0.262992 0.881606 0.118459 O\n0.737008 0.118394 0.881541 O\n0.736911 0.618169 0.881153 O\n0.662316 0.353604 0.397553 O\n0.661850 0.854241 0.396223 O\n0.338150 0.145759 0.603778 O\n0.337684 0.646397 0.602448 O\n0.889051 0.298935 0.685826 F\n0.889602 0.799273 0.686453 F\n0.110399 0.200727 0.313547 F\n0.110949 0.701064 0.314173 F\n",
"nsites": 60,
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"elements": [
"Co",
"P",
"H",
"O",
"F"
],
"chemical_system": "Co-F-H-O-P",
"density": 2.5183525465284,
"density_atomic": 0.10784012784127942,
"volume": 556.3791623866473,
"volume_molar": 5.584322719705479,
"formula_full": "Co4 P4 H24 O24 F4",
"formula_reduced": "CoPH6O6F",
"formula_anonymous": "ABCD6E6",
"energy": -361.18469448,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.00225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.307000Z",
"spacegroup": 2
},
{
"id": "mp-1192883",
"created_at": "2022-09-04T14:44:12.983718Z",
"structure_string": "Nd6 Mn23\n1.0\n0.000000 6.081005 6.081005\n6.081005 0.000000 6.081005\n6.081005 6.081005 0.000000\nNd Mn\n6 23\ndirect\n0.704013 0.704013 0.295987 Nd\n0.295987 0.704013 0.295987 Nd\n0.704013 0.295987 0.295987 Nd\n0.295987 0.295987 0.704013 Nd\n0.704013 0.295987 0.704013 Nd\n0.295987 0.704013 0.704013 Nd\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.879663 0.879663 0.361010 Mn\n0.879663 0.361010 0.879663 Mn\n0.361010 0.879663 0.879663 Mn\n0.879663 0.879663 0.879663 Mn\n0.120337 0.120337 0.638990 Mn\n0.120337 0.638990 0.120337 Mn\n0.638990 0.120337 0.120337 Mn\n0.120337 0.120337 0.120337 Mn\n0.680483 0.680483 0.958551 Mn\n0.680483 0.958551 0.680483 Mn\n0.958551 0.680483 0.680483 Mn\n0.680483 0.680483 0.680483 Mn\n0.319517 0.319517 0.041449 Mn\n0.319517 0.041449 0.319517 Mn\n0.041449 0.319517 0.319517 Mn\n0.319517 0.319517 0.319517 Mn\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Nd",
"Mn"
],
"chemical_system": "Mn-Nd",
"density": 7.860934843166061,
"density_atomic": 0.0644825080046825,
"volume": 449.7343682397422,
"volume_molar": 9.339185069480692,
"formula_full": "Nd6 Mn23",
"formula_reduced": "Nd6Mn23",
"formula_anonymous": "A6B23",
"energy": -233.44339581000003,
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"energy_uncorrected": -233.44339581000003,
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"updated_at": "2021-11-28T01:36:39.090000Z",
"spacegroup": 225
},
{
"id": "mp-764887",
"created_at": "2022-09-04T14:44:12.990894Z",
"structure_string": "Co36 P24 O96\n1.0\n9.925922 0.000000 0.000000\n0.000000 8.800006 0.000000\n0.000000 3.276210 20.444861\nCo P O\n36 24 96\ndirect\n0.906004 0.930346 0.940560 Co\n0.393321 0.909038 0.891961 Co\n0.218488 0.962576 0.544949 Co\n0.614687 0.888586 0.582768 Co\n0.580629 0.787684 0.783738 Co\n0.112939 0.960769 0.244420 Co\n0.705075 0.896150 0.296526 Co\n0.080629 0.712316 0.716262 Co\n0.114687 0.611414 0.917232 Co\n0.718488 0.537424 0.955051 Co\n0.277722 0.763941 0.359793 Co\n0.881789 0.718830 0.423436 Co\n0.893321 0.590962 0.608039 Co\n0.381789 0.781170 0.076564 Co\n0.777722 0.736059 0.140207 Co\n0.406004 0.569654 0.559440 Co\n0.387061 0.460769 0.744420 Co\n0.794925 0.396150 0.796526 Co\n0.205075 0.603850 0.203474 Co\n0.612939 0.539231 0.255580 Co\n0.593996 0.430346 0.440560 Co\n0.222278 0.263941 0.859793 Co\n0.618211 0.218830 0.923436 Co\n0.106679 0.409038 0.391961 Co\n0.118211 0.281170 0.576564 Co\n0.722278 0.236059 0.640207 Co\n0.281512 0.462576 0.044949 Co\n0.885313 0.388586 0.082768 Co\n0.919371 0.287684 0.283738 Co\n0.294925 0.103850 0.703474 Co\n0.887061 0.039231 0.755580 Co\n0.419371 0.212316 0.216262 Co\n0.385313 0.111414 0.417232 Co\n0.781512 0.037424 0.455051 Co\n0.606679 0.090962 0.108039 Co\n0.093996 0.069654 0.059440 Co\n0.129950 0.950229 0.828372 P\n0.644971 0.869789 0.998001 P\n0.925140 0.967557 0.605384 P\n0.357543 0.807269 0.670107 P\n0.857543 0.692731 0.829893 P\n0.554234 0.801268 0.439055 P\n0.432210 0.849714 0.218752 P\n0.425140 0.532443 0.894616 P\n0.144971 0.630211 0.501999 P\n0.629950 0.549771 0.671628 P\n0.932210 0.650286 0.281248 P\n0.054234 0.698732 0.060945 P\n0.945766 0.301268 0.939055 P\n0.067790 0.349714 0.718752 P\n0.370050 0.450229 0.328372 P\n0.855029 0.369789 0.498001 P\n0.574860 0.467557 0.105384 P\n0.567790 0.150286 0.781248 P\n0.445766 0.198732 0.560945 P\n0.142457 0.307269 0.170107 P\n0.642457 0.192731 0.329893 P\n0.074860 0.032443 0.394616 P\n0.355029 0.130211 0.001999 P\n0.870050 0.049771 0.171628 P\n0.535359 0.994534 0.825196 O\n0.495443 0.843071 0.981663 O\n0.072840 0.899962 0.765147 O\n0.241983 0.921791 0.646516 O\n0.443361 0.889857 0.716319 O\n0.202517 0.818697 0.875507 O\n0.812450 0.950649 0.556039 O\n0.787198 0.842259 0.794397 O\n0.741416 0.742710 0.983716 O\n0.955481 0.939138 0.430793 O\n0.609667 0.913878 0.484157 O\n0.132555 0.939565 0.342649 O\n0.938537 0.726701 0.890174 O\n0.969061 0.803688 0.637935 O\n0.426716 0.878975 0.402899 O\n0.986765 0.972209 0.139454 O\n0.469061 0.696312 0.862065 O\n0.438537 0.773299 0.609826 O\n0.292716 0.982966 0.044534 O\n0.756817 0.929083 0.192413 O\n0.317833 0.878405 0.265835 O\n0.241416 0.757290 0.516284 O\n0.669250 0.781619 0.391144 O\n0.287198 0.657741 0.705603 O\n0.312450 0.549351 0.943961 O\n0.702517 0.681303 0.624493 O\n0.943361 0.610143 0.783681 O\n0.653559 0.882821 0.073028 O\n0.741983 0.578209 0.853484 O\n0.880585 0.766202 0.325495 O\n0.572840 0.600038 0.734853 O\n0.555241 0.771886 0.257536 O\n0.021384 0.856777 0.020174 O\n0.995443 0.656929 0.518337 O\n0.521384 0.643223 0.479826 O\n0.055241 0.728114 0.242464 O\n0.380585 0.733798 0.174505 O\n0.544519 0.439138 0.930793 O\n0.890333 0.413878 0.984157 O\n0.153559 0.617179 0.426972 O\n0.367445 0.439565 0.842649 O\n0.169250 0.718381 0.108856 O\n0.035359 0.505466 0.674804 O\n0.073284 0.378975 0.902899 O\n0.513235 0.472209 0.639454 O\n0.817833 0.621595 0.234165 O\n0.207284 0.482966 0.544534 O\n0.743183 0.429083 0.692413 O\n0.256817 0.570917 0.307587 O\n0.792716 0.517034 0.455466 O\n0.182167 0.378405 0.765835 O\n0.486765 0.527791 0.360546 O\n0.926716 0.621025 0.097101 O\n0.964641 0.494534 0.325196 O\n0.830750 0.281619 0.891144 O\n0.632555 0.560435 0.157351 O\n0.846441 0.382821 0.573028 O\n0.109667 0.586122 0.015843 O\n0.455481 0.560862 0.069207 O\n0.619415 0.266202 0.825495 O\n0.944759 0.271886 0.757536 O\n0.478616 0.356777 0.520174 O\n0.004557 0.343071 0.481663 O\n0.978616 0.143223 0.979826 O\n0.444759 0.228114 0.742464 O\n0.427160 0.399962 0.265147 O\n0.119415 0.233798 0.674505 O\n0.258017 0.421791 0.146516 O\n0.346441 0.117179 0.926972 O\n0.056639 0.389857 0.216319 O\n0.297483 0.318697 0.375507 O\n0.687550 0.450649 0.056039 O\n0.712802 0.342259 0.294397 O\n0.330750 0.218381 0.608856 O\n0.758584 0.242710 0.483716 O\n0.682167 0.121595 0.734165 O\n0.243183 0.070917 0.807587 O\n0.707284 0.017034 0.955466 O\n0.561463 0.226701 0.390174 O\n0.530939 0.303688 0.137935 O\n0.013235 0.027791 0.860546 O\n0.573284 0.121025 0.597101 O\n0.030939 0.196312 0.362065 O\n0.061463 0.273299 0.109826 O\n0.867445 0.060435 0.657351 O\n0.390333 0.086122 0.515843 O\n0.044519 0.060862 0.569207 O\n0.258584 0.257290 0.016284 O\n0.212802 0.157741 0.205603 O\n0.187550 0.049351 0.443961 O\n0.797483 0.181303 0.124493 O\n0.556639 0.110143 0.283681 O\n0.758017 0.078209 0.353484 O\n0.927160 0.100038 0.234853 O\n0.504557 0.156929 0.018337 O\n0.464641 0.005466 0.174804 O\n",
"nsites": 156,
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"elements": [
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],
"chemical_system": "Co-O-P",
"density": 4.092167198565779,
"density_atomic": 0.08735476702049827,
"volume": 1785.821258768783,
"volume_molar": 6.893889097760253,
"formula_full": "Co36 P24 O96",
"formula_reduced": "Co3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -1185.9261606700002,
"energy_per_atom": -7.602090773525642,
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"updated_at": "2021-11-28T01:36:33.957000Z",
"spacegroup": 14
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{
"id": "mp-1179874",
"created_at": "2022-09-04T14:44:12.992634Z",
"structure_string": "Pt1 N2 O6\n1.0\n3.123839 0.000000 0.000000\n-1.006037 6.315211 0.000000\n-0.781045 -2.169639 6.357170\nPt N O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Pt\n0.118586 0.035608 0.590259 N\n0.881414 0.964392 0.409741 N\n0.064983 0.880228 0.250289 O\n0.437789 0.584599 0.494536 O\n0.408749 0.798317 0.888842 O\n0.935017 0.119772 0.749711 O\n0.562211 0.415401 0.505464 O\n0.591251 0.201683 0.111158 O\n",
"nsites": 9,
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"elements": [
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"N",
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"density": 4.225004053998043,
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"volume": 125.41235796174989,
"volume_molar": 8.39167636321294,
"formula_full": "Pt1 N2 O6",
"formula_reduced": "Pt(NO3)2",
"formula_anonymous": "AB2C6",
"energy": -51.93857965,
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"updated_at": "2021-11-28T01:36:35.330000Z",
"spacegroup": 2
},
{
"id": "mp-1180041",
"created_at": "2022-09-04T14:44:12.995616Z",
"structure_string": "Pd6 Cl12\n1.0\n6.258638 0.000000 0.000000\n1.896780 9.281507 0.000000\n0.854381 1.580663 10.564594\nPd Cl\n6 12\ndirect\n0.593486 0.856741 0.010581 Pd\n0.062213 0.321173 0.197140 Pd\n0.166175 0.370918 0.709704 Pd\n0.406514 0.143259 0.989419 Pd\n0.937787 0.678827 0.802860 Pd\n0.833825 0.629082 0.290296 Pd\n0.401763 0.167191 0.203718 Cl\n0.990521 0.768333 0.985636 Cl\n0.446542 0.181104 0.771085 Cl\n0.598237 0.832809 0.796282 Cl\n0.009479 0.231667 0.014364 Cl\n0.553458 0.818896 0.228915 Cl\n0.704789 0.446098 0.210369 Cl\n0.126390 0.441608 0.360459 Cl\n0.106273 0.013277 0.559769 Cl\n0.295211 0.553902 0.789631 Cl\n0.873610 0.558392 0.639541 Cl\n0.893727 0.986723 0.440231 Cl\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cl-Pd",
"density": 2.87886715343934,
"density_atomic": 0.02933062816509169,
"volume": 613.6929594103608,
"volume_molar": 20.531918805500883,
"formula_full": "Pd6 Cl12",
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"energy": -64.1957544,
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},
{
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