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{
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{
"id": "mp-1177960",
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"structure_string": "Li8 Mn4 P4 C4 O28\n1.0\n5.029148 0.000000 0.000000\n-0.616308 8.405845 0.000000\n-0.006039 -0.070316 13.062444\nLi Mn P C O\n8 4 4 4 28\ndirect\n0.264127 0.732021 0.018324 Li\n0.273943 0.746575 0.735041 Li\n0.236096 0.743880 0.241477 Li\n0.243562 0.752549 0.511685 Li\n0.756968 0.235400 0.248342 Li\n0.752472 0.246068 0.493890 Li\n0.747446 0.265741 0.768866 Li\n0.220160 0.105742 0.883110 Li\n0.786020 0.659349 0.376461 Mn\n0.814344 0.658269 0.875212 Mn\n0.202869 0.332962 0.122975 Mn\n0.195665 0.340808 0.626218 Mn\n0.734749 0.579605 0.122498 P\n0.739503 0.588957 0.631179 P\n0.263596 0.421586 0.376536 P\n0.287183 0.412894 0.871110 P\n0.718909 0.944741 0.376603 C\n0.703479 0.951160 0.866058 C\n0.266698 0.051473 0.620033 C\n0.274885 0.048602 0.133769 C\n0.954272 0.931592 0.873229 O\n0.951191 0.883308 0.375707 O\n0.320646 0.903529 0.130342 O\n0.336532 0.910674 0.622591 O\n0.519802 0.833153 0.378812 O\n0.540080 0.817741 0.872662 O\n0.847924 0.676835 0.536149 O\n0.842146 0.671304 0.025806 O\n0.831489 0.680036 0.215287 O\n0.862628 0.681980 0.725267 O\n0.164651 0.593292 0.373799 O\n0.172833 0.579912 0.878486 O\n0.429298 0.573781 0.634633 O\n0.421426 0.558147 0.119606 O\n0.588619 0.442189 0.851419 O\n0.577708 0.445662 0.379133 O\n0.841105 0.411615 0.126473 O\n0.831723 0.414492 0.631684 O\n0.157265 0.334069 0.473207 O\n0.161994 0.324685 0.283918 O\n0.157033 0.311069 0.781272 O\n0.223064 0.309946 0.965134 O\n0.464812 0.164653 0.141798 O\n0.454306 0.175209 0.618644 O\n0.689220 0.091195 0.374870 O\n0.601195 0.082383 0.852635 O\n0.038617 0.102043 0.126020 O\n0.026080 0.093349 0.620121 O\n",
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"O"
],
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"formula_full": "Li8 Mn4 P4 C4 O28",
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},
{
"id": "mp-696056",
"created_at": "2022-09-04T14:42:12.842639Z",
"structure_string": "K4 H8 Pt2 C12 S12 N12 O4\n1.0\n11.322091 0.000000 0.000000\n0.000000 7.414152 0.000000\n0.000000 1.959602 11.297948\nK H Pt C S N O\n4 8 2 12 12 12 4\ndirect\n0.346857 0.893654 0.499993 K\n0.846857 0.606346 0.500007 K\n0.653143 0.106346 0.500007 K\n0.153143 0.393654 0.499993 K\n0.408771 0.377965 0.450428 H\n0.908771 0.122035 0.549572 H\n0.591229 0.622035 0.549572 H\n0.091229 0.877965 0.450428 H\n0.423346 0.300881 0.584263 H\n0.923346 0.199119 0.415737 H\n0.576654 0.699119 0.415737 H\n0.076654 0.800881 0.584263 H\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.324563 0.563769 0.766224 C\n0.824563 0.936231 0.233776 C\n0.675437 0.436231 0.233776 C\n0.175437 0.063769 0.766224 C\n0.406508 0.654637 0.238572 C\n0.906508 0.845363 0.761428 C\n0.593492 0.345363 0.761428 C\n0.093492 0.154637 0.238572 C\n0.440537 0.169055 0.220524 C\n0.940537 0.330945 0.779476 C\n0.559463 0.830945 0.779476 C\n0.059463 0.669055 0.220524 C\n0.320962 0.624486 0.898696 S\n0.820962 0.875514 0.101304 S\n0.679038 0.375514 0.101304 S\n0.179038 0.124486 0.898696 S\n0.479240 0.743746 0.117003 S\n0.979240 0.756254 0.882997 S\n0.520760 0.256254 0.882997 S\n0.020760 0.243746 0.117003 S\n0.361177 0.292398 0.114087 S\n0.861177 0.207602 0.885913 S\n0.638823 0.707602 0.885913 S\n0.138823 0.792398 0.114087 S\n0.320462 0.530042 0.669595 N\n0.820462 0.969958 0.330405 N\n0.679538 0.469958 0.330405 N\n0.179538 0.030042 0.669595 N\n0.356827 0.601396 0.328485 N\n0.856827 0.898604 0.671515 N\n0.643173 0.398604 0.671515 N\n0.143173 0.101396 0.328485 N\n0.490000 0.075174 0.299001 N\n0.990000 0.424826 0.700999 N\n0.510000 0.924826 0.700999 N\n0.010000 0.575174 0.299001 N\n0.413439 0.262978 0.507425 O\n0.913439 0.237022 0.492575 O\n0.586561 0.737022 0.492575 O\n0.086561 0.762978 0.507425 O\n",
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],
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},
{
"id": "mp-1225419",
"created_at": "2022-09-04T14:44:55.067384Z",
"structure_string": "Fe16 Ni20 P12\n1.0\n4.405960 0.000000 0.000000\n-2.180414 -6.322827 0.000000\n-2.182097 0.011895 -19.009696\nFe Ni P\n16 20 12\ndirect\n0.143597 0.815700 0.009057 Fe\n0.812542 0.816248 0.342510 Fe\n0.479091 0.816465 0.675518 Fe\n0.983709 0.184562 0.323302 Fe\n0.651920 0.184388 0.656706 Fe\n0.320469 0.184763 0.990690 Fe\n0.816996 0.032449 0.061259 Fe\n0.479569 0.028281 0.394125 Fe\n0.145775 0.028737 0.727385 Fe\n0.390030 0.967892 0.271891 Fe\n0.057680 0.968141 0.605171 Fe\n0.723847 0.967939 0.938628 Fe\n0.389794 0.603871 0.223648 Fe\n0.061103 0.606373 0.557528 Fe\n0.727877 0.606366 0.890757 Fe\n0.229957 0.396102 0.109795 Fe\n0.561110 0.610772 0.017282 Ni\n0.230823 0.611064 0.350932 Ni\n0.896805 0.611118 0.684293 Ni\n0.599169 0.387966 0.316290 Ni\n0.266183 0.387726 0.649966 Ni\n0.933647 0.388913 0.983244 Ni\n0.341907 0.050618 0.129577 Ni\n0.008099 0.052119 0.462848 Ni\n0.674561 0.051896 0.796254 Ni\n0.829218 0.949394 0.203723 Ni\n0.497386 0.950563 0.537072 Ni\n0.163884 0.950392 0.870386 Ni\n0.894222 0.395381 0.443083 Ni\n0.561377 0.395387 0.776374 Ni\n0.922713 0.668886 0.131493 Ni\n0.589600 0.668932 0.464925 Ni\n0.255968 0.668914 0.798179 Ni\n0.787844 0.331537 0.201727 Ni\n0.454445 0.332348 0.534865 Ni\n0.121739 0.331925 0.868106 Ni\n0.940506 0.661456 0.253242 P\n0.607155 0.660412 0.586450 P\n0.272893 0.660669 0.919460 P\n0.691578 0.338030 0.080628 P\n0.355175 0.336105 0.413249 P\n0.021769 0.336034 0.746718 P\n0.453999 0.758685 0.113650 P\n0.119769 0.758245 0.447259 P\n0.786267 0.758335 0.780424 P\n0.248124 0.241735 0.219838 P\n0.915572 0.243201 0.553643 P\n0.582539 0.242963 0.886853 P\n",
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"formula_full": "Fe16 Ni20 P12",
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{
"id": "mp-556330",
"created_at": "2022-09-04T14:41:05.059654Z",
"structure_string": "Cs8 Ga8 B8 O28\n1.0\n8.143662 0.000000 0.000000\n0.000000 9.022232 0.000000\n0.000000 2.984392 12.041198\nCs Ga B O\n8 8 8 28\ndirect\n0.623614 0.534220 0.868950 Cs\n0.379303 0.932474 0.652852 Cs\n0.120697 0.932474 0.152852 Cs\n0.876386 0.534220 0.368950 Cs\n0.620697 0.067526 0.347148 Cs\n0.376386 0.465780 0.131050 Cs\n0.879303 0.067526 0.847148 Cs\n0.123614 0.465780 0.631050 Cs\n0.110957 0.160639 0.386868 Ga\n0.610957 0.839361 0.113132 Ga\n0.436167 0.685989 0.369397 Ga\n0.563833 0.314011 0.630603 Ga\n0.389043 0.160639 0.886868 Ga\n0.063833 0.685989 0.869397 Ga\n0.889043 0.839361 0.613132 Ga\n0.936167 0.314011 0.130603 Ga\n0.643407 0.169061 0.063651 B\n0.856593 0.169061 0.563651 B\n0.609489 0.647808 0.577870 B\n0.356593 0.830939 0.936349 B\n0.143407 0.830939 0.436349 B\n0.390511 0.352192 0.422130 B\n0.109489 0.352192 0.922130 B\n0.890511 0.647808 0.077870 B\n0.482877 0.481629 0.376713 O\n0.219288 0.972466 0.407167 O\n0.217565 0.704368 0.411310 O\n0.991188 0.807166 0.486496 O\n0.273445 0.308901 0.355032 O\n0.491188 0.192834 0.013504 O\n0.421099 0.260643 0.527045 O\n0.280712 0.972466 0.907167 O\n0.467727 0.811666 0.230679 O\n0.517123 0.518371 0.623287 O\n0.017123 0.481629 0.876713 O\n0.008812 0.192834 0.513504 O\n0.078901 0.260643 0.027045 O\n0.578901 0.739357 0.472955 O\n0.508812 0.807166 0.986496 O\n0.780712 0.027534 0.592833 O\n0.226555 0.308901 0.855032 O\n0.532273 0.188334 0.769321 O\n0.982877 0.518371 0.123287 O\n0.921099 0.739357 0.972955 O\n0.719288 0.027534 0.092833 O\n0.967727 0.188334 0.269321 O\n0.782435 0.295632 0.588690 O\n0.032273 0.811666 0.730679 O\n0.282435 0.704368 0.911310 O\n0.717565 0.295632 0.088690 O\n0.773445 0.691099 0.144968 O\n0.726555 0.691099 0.644968 O\n",
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{
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{
"id": "mp-39823",
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"structure_string": "Na8 Al6 Si6 C1 O27\n1.0\n6.438112 -6.439767 0.000000\n6.438112 6.439767 0.000000\n-0.003311 0.000000 9.106035\nNa Al Si C O\n8 6 6 1 27\ndirect\n0.175964 0.176813 0.818794 Na\n0.818794 0.175964 0.176813 Na\n0.778641 0.227422 0.779035 Na\n0.299189 0.299189 0.299189 Na\n0.227422 0.779035 0.778641 Na\n0.779035 0.778641 0.227422 Na\n0.800409 0.800409 0.800409 Na\n0.176813 0.818794 0.175964 Na\n0.499746 0.002459 0.750245 Al\n0.498715 0.000357 0.251723 Al\n0.000357 0.251723 0.498715 Al\n0.251723 0.498715 0.000357 Al\n0.750245 0.499746 0.002459 Al\n0.002459 0.750245 0.499746 Al\n0.249606 0.002631 0.499150 Si\n0.751252 0.001512 0.500820 Si\n0.499150 0.249606 0.002631 Si\n0.001512 0.500820 0.751252 Si\n0.002631 0.499150 0.249606 Si\n0.500820 0.751252 0.001512 Si\n0.994289 0.994289 0.994289 C\n0.347339 0.056699 0.357667 O\n0.656106 0.048797 0.646453 O\n0.934851 0.111890 0.938268 O\n0.447479 0.151325 0.861319 O\n0.552181 0.151672 0.144021 O\n0.151672 0.144021 0.552181 O\n0.849877 0.142370 0.448420 O\n0.640154 0.349607 0.953167 O\n0.357667 0.347339 0.056699 O\n0.951799 0.360957 0.649951 O\n0.056699 0.357667 0.347339 O\n0.142370 0.448420 0.849877 O\n0.861319 0.447479 0.151325 O\n0.860169 0.550245 0.851446 O\n0.144021 0.552181 0.151672 O\n0.953167 0.640154 0.349607 O\n0.048797 0.646453 0.656106 O\n0.360957 0.649951 0.951799 O\n0.646453 0.656106 0.048797 O\n0.151325 0.861319 0.447479 O\n0.851446 0.860169 0.550245 O\n0.550245 0.851446 0.860169 O\n0.448420 0.849877 0.142370 O\n0.938268 0.934851 0.111890 O\n0.111890 0.938268 0.934851 O\n0.349607 0.953167 0.640154 O\n0.649951 0.951799 0.360957 O\n",
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"nsites": 68,
"nelements": 3,
"elements": [
"Sr",
"Yb",
"O"
],
"chemical_system": "O-Sr-Yb",
"density": 3.3635948713336217,
"density_atomic": 0.04299395783146209,
"volume": 1581.617590698733,
"volume_molar": 14.006946705411526,
"formula_full": "Sr12 Yb8 O48",
"formula_reduced": "Sr3Yb2O12",
"formula_anonymous": "A2B3C12",
"energy": -367.89222891,
"energy_per_atom": -5.410179836911764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.91622891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9879175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.009000Z",
"spacegroup": 230
}
]
}