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{
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{
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{
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{
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"structure_string": "Mn8 V4 P8 O40\n1.0\n8.897119 0.000000 0.000000\n0.000000 8.914337 0.000000\n0.000000 1.543184 9.313852\nMn V P O\n8 4 8 40\ndirect\n0.071970 0.776197 0.383220 Mn\n0.571970 0.223803 0.116780 Mn\n0.928030 0.223803 0.616780 Mn\n0.428030 0.776197 0.883220 Mn\n0.738976 0.846214 0.137663 Mn\n0.238976 0.153786 0.362337 Mn\n0.261024 0.153786 0.862337 Mn\n0.761024 0.846214 0.637663 Mn\n0.497606 0.577882 0.232197 V\n0.997606 0.422118 0.267803 V\n0.502394 0.422118 0.767803 V\n0.002394 0.577882 0.732197 V\n0.350626 0.928500 0.152986 P\n0.850626 0.071500 0.347014 P\n0.649374 0.071500 0.847014 P\n0.149374 0.928500 0.652986 P\n0.245031 0.473340 0.008673 P\n0.745031 0.526660 0.491327 P\n0.754969 0.526660 0.991327 P\n0.254969 0.473340 0.508673 P\n0.157637 0.955387 0.483258 O\n0.657637 0.044613 0.016742 O\n0.842363 0.044613 0.516742 O\n0.342363 0.955387 0.983258 O\n0.873491 0.910856 0.303412 O\n0.373491 0.089144 0.196588 O\n0.126509 0.089144 0.696588 O\n0.626509 0.910856 0.803412 O\n0.208816 0.856875 0.217403 O\n0.708816 0.143125 0.282597 O\n0.791184 0.143125 0.782597 O\n0.291184 0.856875 0.717403 O\n0.017763 0.607173 0.271496 O\n0.517763 0.392827 0.228504 O\n0.982237 0.392827 0.728504 O\n0.482237 0.607173 0.771496 O\n0.349703 0.597110 0.057397 O\n0.849703 0.402890 0.442603 O\n0.650297 0.402890 0.942603 O\n0.150297 0.597110 0.557397 O\n0.492204 0.822954 0.191886 O\n0.992204 0.177046 0.308114 O\n0.507796 0.177046 0.808114 O\n0.007796 0.822954 0.691886 O\n0.655930 0.645236 0.060573 O\n0.155930 0.354764 0.439427 O\n0.344070 0.354764 0.939427 O\n0.844070 0.645236 0.560573 O\n0.597622 0.841791 0.539406 O\n0.097622 0.158209 0.960594 O\n0.402378 0.158209 0.460594 O\n0.902378 0.841791 0.039406 O\n0.168463 0.382025 0.141806 O\n0.668463 0.617975 0.358194 O\n0.831537 0.617975 0.858194 O\n0.331537 0.382025 0.641806 O\n0.358079 0.560655 0.395077 O\n0.858079 0.439345 0.104923 O\n0.641921 0.439345 0.604923 O\n0.141921 0.560655 0.895077 O\n",
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{
"id": "mp-1215400",
"created_at": "2022-09-04T14:43:08.447496Z",
"structure_string": "Zr3 Se4\n1.0\n3.943497 -5.355340 0.000000\n3.943497 5.355340 0.000000\n0.000000 0.000000 3.765060\nZr Se\n3 4\ndirect\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.500000 0.000000 0.000000 Zr\n0.735851 0.264149 0.500000 Se\n0.742479 0.742479 0.000000 Se\n0.264149 0.735851 0.500000 Se\n0.257521 0.257521 0.000000 Se\n",
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{
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"structure_string": "Ca1 Cu10 Te4 As4 O34\n1.0\n-8.984963 0.000000 0.000000\n-0.498477 -9.008653 0.000000\n2.221121 3.504043 9.429298\nCa Cu Te As O\n1 10 4 4 34\ndirect\n0.000000 0.500000 0.500000 Ca\n0.984457 0.166618 0.748303 Cu\n0.015543 0.833382 0.251697 Cu\n0.508722 0.698124 0.828253 Cu\n0.491278 0.301876 0.171747 Cu\n0.613145 0.604013 0.500013 Cu\n0.386855 0.395987 0.499987 Cu\n0.628745 0.311177 0.834614 Cu\n0.371255 0.688823 0.165386 Cu\n0.376493 0.051510 0.747834 Cu\n0.623507 0.948490 0.252166 Cu\n0.856221 0.545746 0.841209 Te\n0.143779 0.454254 0.158791 Te\n0.168447 0.871909 0.836976 Te\n0.831553 0.128091 0.163024 Te\n0.723111 0.924081 0.761565 As\n0.276889 0.075919 0.238435 As\n0.274766 0.430375 0.785797 As\n0.725234 0.569625 0.214203 As\n0.176467 0.066511 0.793770 O\n0.823533 0.933489 0.206230 O\n0.907553 0.998400 0.817050 O\n0.092447 0.001600 0.182950 O\n0.704817 0.809898 0.863410 O\n0.295183 0.190102 0.136590 O\n0.387010 0.877410 0.825380 O\n0.612990 0.122590 0.174620 O\n0.835307 0.321244 0.828995 O\n0.164693 0.678756 0.171005 O\n0.607231 0.089445 0.810825 O\n0.392769 0.910555 0.189175 O\n0.638819 0.525939 0.851152 O\n0.361181 0.474061 0.148848 O\n0.471870 0.593881 0.602534 O\n0.528130 0.406119 0.397466 O\n0.342387 0.622304 0.886655 O\n0.657613 0.377696 0.113345 O\n0.111916 0.398356 0.834619 O\n0.888084 0.601644 0.165381 O\n0.234265 0.404211 0.608230 O\n0.765735 0.595789 0.391770 O\n0.095745 0.732878 0.659431 O\n0.904255 0.267122 0.340569 O\n0.657161 0.824263 0.585665 O\n0.342839 0.175737 0.414335 O\n0.411479 0.294899 0.817477 O\n0.588521 0.705101 0.182523 O\n0.320899 0.967080 0.555560 O\n0.679101 0.032920 0.444440 O\n0.930226 0.102928 0.554451 O\n0.069774 0.897072 0.445549 O\n0.834138 0.514679 0.652179 O\n0.165862 0.485321 0.347821 O\n",
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{
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{
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{
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"structure_string": "K4 Mn4 Cl12\n1.0\n3.903595 0.000000 0.000000\n0.000000 8.924018 0.000000\n0.000000 0.000000 14.612946\nK Mn Cl\n4 4 12\ndirect\n0.750000 0.563461 0.824414 K\n0.250000 0.936539 0.324414 K\n0.250000 0.436539 0.175586 K\n0.750000 0.063461 0.675586 K\n0.250000 0.165242 0.943901 Mn\n0.250000 0.665242 0.556099 Mn\n0.750000 0.334758 0.443901 Mn\n0.750000 0.834758 0.056099 Mn\n0.250000 0.520433 0.402435 Cl\n0.250000 0.674442 0.996124 Cl\n0.750000 0.479567 0.597565 Cl\n0.750000 0.722847 0.206922 Cl\n0.250000 0.277153 0.793078 Cl\n0.750000 0.979567 0.902435 Cl\n0.250000 0.020433 0.097565 Cl\n0.750000 0.222847 0.293078 Cl\n0.750000 0.325558 0.003876 Cl\n0.250000 0.777153 0.706922 Cl\n0.750000 0.825558 0.496124 Cl\n0.250000 0.174442 0.503876 Cl\n",
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"structure_string": "Mn6 Al18 Si2\n1.0\n3.741832 -6.481044 0.000000\n3.741832 6.481044 0.000000\n0.000000 0.000000 7.640311\nMn Al Si\n6 18 2\ndirect\n0.761501 0.880751 0.250000 Mn\n0.119249 0.880751 0.250000 Mn\n0.880751 0.761501 0.750000 Mn\n0.238499 0.119249 0.750000 Mn\n0.880751 0.119249 0.750000 Mn\n0.119249 0.238499 0.250000 Mn\n0.799683 0.200317 0.435812 Al\n0.799683 0.200317 0.064188 Al\n0.200317 0.799683 0.564188 Al\n0.200317 0.400634 0.564188 Al\n0.599366 0.799683 0.564188 Al\n0.400634 0.200317 0.064188 Al\n0.457374 0.914748 0.250000 Al\n0.542626 0.457374 0.750000 Al\n0.914748 0.457374 0.750000 Al\n0.799683 0.599366 0.064188 Al\n0.457374 0.542626 0.250000 Al\n0.542626 0.085252 0.750000 Al\n0.200317 0.400634 0.935812 Al\n0.085252 0.542626 0.250000 Al\n0.400634 0.200317 0.435812 Al\n0.599366 0.799683 0.935812 Al\n0.200317 0.799683 0.935812 Al\n0.799683 0.599366 0.435812 Al\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"Al",
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],
"chemical_system": "Al-Mn-Si",
"density": 3.905078233936871,
"density_atomic": 0.07016217777626328,
"volume": 370.5700253904621,
"volume_molar": 8.58317251668514,
"formula_full": "Mn6 Al18 Si2",
"formula_reduced": "Mn3Al9Si",
"formula_anonymous": "AB3C9",
"energy": -140.27261055,
"energy_per_atom": -5.395100405769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -140.41461055,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:06.789000Z",
"spacegroup": 194
},
{
"id": "mp-505131",
"created_at": "2022-09-04T14:43:08.518544Z",
"structure_string": "Li2 V2 Cu2 O8\n1.0\n-2.857655 2.908204 4.506173\n2.857655 -2.908204 4.506173\n2.857655 2.908204 -4.506173\nLi V Cu O\n2 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.135090 0.385090 0.750000 V\n0.864910 0.614910 0.250000 V\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.249769 0.234494 0.484725 O\n0.750231 0.234957 0.984725 O\n0.750231 0.765506 0.515275 O\n0.249769 0.765043 0.015275 O\n0.787775 0.275677 0.512098 O\n0.212225 0.724323 0.487902 O\n0.736420 0.724323 0.012098 O\n0.263580 0.275677 0.987902 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-Li-O-V",
"density": 4.110999665099459,
"density_atomic": 0.09345994473953834,
"volume": 149.7967930434404,
"volume_molar": 6.443552665029906,
"formula_full": "Li2 V2 Cu2 O8",
"formula_reduced": "LiVCuO4",
"formula_anonymous": "ABCD4",
"energy": -97.22095043,
"energy_per_atom": -6.944353602142857,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -88.32495043,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.9950502,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.116000Z",
"spacegroup": 74
},
{
"id": "mp-1095960",
"created_at": "2022-09-04T14:43:09.128045Z",
"structure_string": "Mg1 Cu2 Pt1\n1.0\n-4.828672 5.737697 6.930330\n4.828672 -5.737697 6.930330\n4.828672 5.737697 -6.930330\nMg Cu Pt\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.252913 0.252913 Cu\n0.000000 0.747087 0.747087 Cu\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cu",
"Pt"
],
"chemical_system": "Cu-Mg-Pt",
"density": 0.7491163908648225,
"density_atomic": 0.005208117447098275,
"volume": 768.0318350402442,
"volume_molar": 115.62989546933628,
"formula_full": "Mg1 Cu2 Pt1",
"formula_reduced": "MgCu2Pt",
"formula_anonymous": "ABC2",
"energy": -8.27632894,
"energy_per_atom": -2.069082235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.27632894,
"band_gap": 0.0,
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"total_magnetization": 0.0103184,
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"updated_at": "2021-11-28T01:36:04.045000Z",
"spacegroup": 71
}
]
}