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{
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"results": [
{
"id": "mp-1048245",
"created_at": "2022-09-04T14:42:17.347180Z",
"structure_string": "Mg4 V4 P8 O28\n1.0\n8.552021 0.000000 0.000000\n0.000000 7.106865 0.000000\n0.000000 3.621255 8.438280\nMg V P O\n4 4 8 28\ndirect\n0.941474 0.697948 0.181700 Mg\n0.441474 0.302052 0.318300 Mg\n0.558526 0.697948 0.681700 Mg\n0.058526 0.302052 0.818300 Mg\n0.073812 0.236654 0.390113 V\n0.926188 0.763346 0.609887 V\n0.573812 0.763346 0.109887 V\n0.426188 0.236654 0.890113 V\n0.733974 0.060989 0.757498 P\n0.223683 0.531629 0.031474 P\n0.766026 0.060989 0.257498 P\n0.276317 0.531629 0.531474 P\n0.233974 0.939011 0.742502 P\n0.723683 0.468371 0.468526 P\n0.776317 0.468371 0.968526 P\n0.266026 0.939011 0.242502 P\n0.175167 0.749469 0.900177 O\n0.611125 0.113904 0.309857 O\n0.888875 0.113904 0.809857 O\n0.384532 0.544088 0.102563 O\n0.824833 0.250531 0.099823 O\n0.100526 0.973719 0.622122 O\n0.615468 0.455912 0.897437 O\n0.090709 0.489956 0.152793 O\n0.273784 0.378679 0.450529 O\n0.899474 0.026281 0.377878 O\n0.399474 0.973719 0.122122 O\n0.762450 0.882036 0.202237 O\n0.262450 0.117964 0.297763 O\n0.324833 0.749469 0.400177 O\n0.600526 0.026281 0.877878 O\n0.111125 0.886096 0.190143 O\n0.237550 0.117964 0.797763 O\n0.909291 0.510044 0.847207 O\n0.226216 0.378679 0.950529 O\n0.773784 0.621321 0.049471 O\n0.884532 0.455912 0.397437 O\n0.409291 0.489956 0.652793 O\n0.590709 0.510044 0.347207 O\n0.388875 0.886096 0.690143 O\n0.737550 0.882036 0.702237 O\n0.115468 0.544088 0.602563 O\n0.726216 0.621321 0.549471 O\n0.675167 0.250531 0.599823 O\n",
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"elements": [
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],
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"density": 3.2272947807536982,
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"volume": 512.862277370947,
"volume_molar": 7.019383692777285,
"formula_full": "Mg4 V4 P8 O28",
"formula_reduced": "MgVP2O7",
"formula_anonymous": "ABC2D7",
"energy": -347.3535844,
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"updated_at": "2021-11-28T01:35:46.542000Z",
"spacegroup": 14
},
{
"id": "mp-25542",
"created_at": "2022-09-04T14:42:17.357496Z",
"structure_string": "Li2 Mn2 O4\n1.0\n3.164144 -0.161280 0.114534\n-0.279376 5.137354 -0.114578\n0.198783 -0.114111 5.166693\nLi Mn O\n2 2 4\ndirect\n0.499634 0.166970 0.416576 Li\n0.999634 0.666971 0.416575 Li\n0.482231 0.505696 0.976338 Mn\n0.982254 0.005680 0.976352 Mn\n0.042549 0.318667 0.214946 O\n0.542544 0.818666 0.214939 O\n0.475531 0.175324 0.783533 O\n0.975518 0.675324 0.783539 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
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],
"chemical_system": "Li-Mn-O",
"density": 3.729263300906786,
"density_atomic": 0.09569094193384586,
"volume": 83.60247938128407,
"volume_molar": 6.293323733988629,
"formula_full": "Li2 Mn2 O4",
"formula_reduced": "LiMnO2",
"formula_anonymous": "ABC2",
"energy": -59.03702229,
"energy_per_atom": -7.37962778625,
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"band_gap": 1.4906,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.105000Z",
"spacegroup": 8
},
{
"id": "mp-1178283",
"created_at": "2022-09-04T14:42:17.365498Z",
"structure_string": "Gd16 Ga8 O36\n1.0\n10.793617 0.000000 0.000000\n0.000000 7.548372 0.000000\n0.000000 3.577264 10.928601\nGd Ga O\n16 8 36\ndirect\n0.628650 0.907404 0.939726 Gd\n0.871350 0.907404 0.439726 Gd\n0.404401 0.774683 0.697112 Gd\n0.887577 0.735983 0.782574 Gd\n0.095599 0.774683 0.197112 Gd\n0.115973 0.583203 0.590780 Gd\n0.612423 0.735983 0.282574 Gd\n0.615973 0.416797 0.909220 Gd\n0.384027 0.583203 0.090780 Gd\n0.387577 0.264017 0.717426 Gd\n0.884027 0.416797 0.409220 Gd\n0.904401 0.225317 0.802888 Gd\n0.112423 0.264017 0.217426 Gd\n0.595599 0.225317 0.302888 Gd\n0.128650 0.092596 0.560274 Gd\n0.371350 0.092596 0.060274 Gd\n0.174848 0.948381 0.876990 Ga\n0.325152 0.948381 0.376990 Ga\n0.679822 0.587004 0.611741 Ga\n0.179822 0.412996 0.888259 Ga\n0.820178 0.587004 0.111741 Ga\n0.320178 0.412996 0.388259 Ga\n0.674848 0.051619 0.623010 Ga\n0.825152 0.051619 0.123010 Ga\n0.006888 0.935983 0.855345 O\n0.259649 0.978003 0.730124 O\n0.002511 0.833519 0.607637 O\n0.736965 0.821631 0.614764 O\n0.494375 0.688118 0.894622 O\n0.493112 0.935983 0.355345 O\n0.240351 0.978003 0.230124 O\n0.760842 0.618932 0.955958 O\n0.264103 0.812627 0.527099 O\n0.272266 0.534086 0.750492 O\n0.497489 0.833519 0.107637 O\n0.763035 0.821631 0.114764 O\n0.023221 0.475963 0.824196 O\n0.005625 0.688118 0.394622 O\n0.523221 0.524037 0.675804 O\n0.739158 0.618932 0.455958 O\n0.772266 0.465914 0.749508 O\n0.235897 0.812627 0.027099 O\n0.764103 0.187373 0.972901 O\n0.227734 0.534086 0.250492 O\n0.260842 0.381068 0.544042 O\n0.476779 0.475963 0.324196 O\n0.994375 0.311882 0.605378 O\n0.976779 0.524037 0.175804 O\n0.236965 0.178369 0.885236 O\n0.502511 0.166481 0.892363 O\n0.727734 0.465914 0.249508 O\n0.735897 0.187373 0.472901 O\n0.239158 0.381068 0.044042 O\n0.759649 0.021997 0.769876 O\n0.506888 0.064017 0.644655 O\n0.505625 0.311882 0.105378 O\n0.263035 0.178369 0.385236 O\n0.997489 0.166481 0.392363 O\n0.740351 0.021997 0.269876 O\n0.993112 0.064017 0.144655 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
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"Ga",
"O"
],
"chemical_system": "Ga-Gd-O",
"density": 6.8065779331488505,
"density_atomic": 0.0673854885811157,
"volume": 890.3994207562155,
"volume_molar": 8.936851074027325,
"formula_full": "Gd16 Ga8 O36",
"formula_reduced": "Gd4Ga2O9",
"formula_anonymous": "A2B4C9",
"energy": -630.3425192799999,
"energy_per_atom": -10.505708654666666,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -605.61051928,
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"total_magnetization": 112.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.881000Z",
"spacegroup": 14
},
{
"id": "mp-1101560",
"created_at": "2022-09-04T14:42:17.377128Z",
"structure_string": "Li2 Fe2 P4 O14\n1.0\n4.958713 0.008467 0.032381\n2.462118 7.252048 -4.473256\n0.058149 -0.262053 8.687128\nLi Fe P O\n2 2 4 14\ndirect\n0.973263 0.426460 0.305977 Li\n0.600803 0.430345 0.806719 Li\n0.857641 0.992255 0.550291 Fe\n0.122637 0.995092 0.040478 Fe\n0.447729 0.796521 0.629666 P\n0.557347 0.204314 0.351911 P\n0.753575 0.799277 0.129462 P\n0.234827 0.207023 0.853498 P\n0.510551 0.004282 0.707638 O\n0.987787 0.192904 0.745473 O\n0.833632 0.811011 0.304957 O\n0.994757 0.808975 0.023923 O\n0.722105 0.646897 0.516304 O\n0.643860 0.196405 0.518916 O\n0.488315 0.006053 0.210593 O\n0.299850 0.363995 0.399125 O\n0.826047 0.190583 0.242215 O\n0.165363 0.193607 0.019831 O\n0.198959 0.809722 0.529949 O\n0.353367 0.811524 0.808446 O\n0.341670 0.363282 0.901541 O\n0.636986 0.647318 0.013850 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.5662031274699233,
"density_atomic": 0.07180960861227463,
"volume": 306.3656859458147,
"volume_molar": 8.386260385452953,
"formula_full": "Li2 Fe2 P4 O14",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -164.72599936,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:44.567000Z",
"spacegroup": 1
},
{
"id": "mp-1175081",
"created_at": "2022-09-04T14:42:17.383837Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n8.739108 0.000000 0.000000\n0.000000 4.991019 0.000000\n0.000000 1.622820 4.827202\nLi Mn Co O\n7 2 3 12\ndirect\n0.989978 0.500000 0.500000 Li\n0.829585 0.000000 0.500000 Li\n0.676472 0.500000 0.500000 Li\n0.506257 0.000000 0.500000 Li\n0.161238 0.000000 0.500000 Li\n0.334054 0.500000 0.500000 Li\n0.835660 0.500000 0.000000 Li\n0.996503 0.000000 0.000000 Mn\n0.332247 0.000000 0.000000 Mn\n0.673356 0.000000 0.000000 Co\n0.508835 0.500000 0.000000 Co\n0.164751 0.500000 0.000000 Co\n0.012509 0.749759 0.780070 O\n0.842669 0.223329 0.766271 O\n0.656483 0.752098 0.767771 O\n0.488758 0.235296 0.770029 O\n0.167571 0.240435 0.783023 O\n0.327542 0.746366 0.781913 O\n0.012509 0.250241 0.219930 O\n0.842669 0.776671 0.233729 O\n0.656483 0.247902 0.232229 O\n0.488758 0.764704 0.229971 O\n0.167571 0.759565 0.216977 O\n0.327542 0.253634 0.218087 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.158324654631161,
"density_atomic": 0.11398808020171046,
"volume": 210.54833064589033,
"volume_molar": 5.283132016385722,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -158.12818711,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:39.425000Z",
"spacegroup": 3
},
{
"id": "mp-1239124",
"created_at": "2022-09-04T14:42:17.392626Z",
"structure_string": "Zr2 Cr2 Cu2 S8\n1.0\n-3.577691 -6.196807 -0.000097\n-5.265395 3.040001 0.139287\n0.126849 -0.073374 -5.951817\nZr Cr Cu S\n2 2 2 8\ndirect\n0.249999 0.499994 0.499997 Zr\n0.750002 0.499993 0.499998 Zr\n0.999976 0.000046 0.499954 Cr\n0.499996 0.999957 0.500073 Cr\n0.999998 0.999983 0.999997 Cu\n0.500002 0.999985 0.000022 Cu\n0.000005 0.308995 0.253219 S\n0.500008 0.308894 0.253265 S\n0.250046 0.840840 0.261740 S\n0.749972 0.840836 0.261746 S\n0.250037 0.159180 0.738273 S\n0.749965 0.159182 0.738273 S\n0.500000 0.691069 0.746742 S\n0.999995 0.691047 0.746702 S\n",
"nsites": 14,
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],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.299478838630003,
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"volume": 258.7866800888392,
"volume_molar": 11.131784387914852,
"formula_full": "Zr2 Cr2 Cu2 S8",
"formula_reduced": "ZrCrCuS4",
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"energy": -94.40524771,
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"updated_at": "2021-11-28T01:35:31.808000Z",
"spacegroup": 10
},
{
"id": "mp-655052",
"created_at": "2022-09-04T14:42:17.397940Z",
"structure_string": "Cu8 H16 C16 O32\n1.0\n6.393116 0.000000 0.000000\n0.000000 9.637021 0.000000\n0.000000 0.000000 14.007433\nCu H C O\n8 16 16 32\ndirect\n0.801381 0.856491 0.603349 Cu\n0.801381 0.356491 0.896651 Cu\n0.698619 0.856491 0.103349 Cu\n0.301381 0.143509 0.896651 Cu\n0.301381 0.643509 0.603349 Cu\n0.698619 0.356491 0.396651 Cu\n0.198619 0.143509 0.396651 Cu\n0.198619 0.643509 0.103349 Cu\n0.365843 0.818851 0.247727 H\n0.365843 0.318851 0.252273 H\n0.865843 0.681149 0.247727 H\n0.634157 0.681149 0.747727 H\n0.134157 0.818851 0.747727 H\n0.634157 0.181149 0.752273 H\n0.710162 0.695203 0.418685 H\n0.789838 0.695203 0.918685 H\n0.710162 0.195203 0.081315 H\n0.865843 0.181149 0.252273 H\n0.289838 0.804797 0.918685 H\n0.210162 0.304797 0.081315 H\n0.289838 0.304797 0.581315 H\n0.210162 0.804797 0.418685 H\n0.134157 0.318851 0.752273 H\n0.789838 0.195203 0.581315 H\n0.304583 0.621186 0.230252 C\n0.804583 0.878814 0.230252 C\n0.185714 0.864307 0.485509 C\n0.195417 0.621186 0.730252 C\n0.804583 0.378814 0.269748 C\n0.695417 0.878814 0.730252 C\n0.304583 0.121186 0.269748 C\n0.185714 0.364307 0.014491 C\n0.685714 0.135693 0.014491 C\n0.685714 0.635693 0.485509 C\n0.814286 0.635693 0.985509 C\n0.814286 0.135693 0.514491 C\n0.314286 0.364307 0.514491 C\n0.695417 0.378814 0.769748 C\n0.314286 0.864307 0.985509 C\n0.195417 0.121186 0.769748 C\n0.393493 0.226917 0.222470 O\n0.393493 0.726917 0.277530 O\n0.759807 0.011311 0.510057 O\n0.759807 0.511311 0.989943 O\n0.901444 0.702964 0.056034 O\n0.801902 0.494843 0.233971 O\n0.259807 0.988689 0.989943 O\n0.098556 0.797036 0.556034 O\n0.198098 0.005157 0.733971 O\n0.401444 0.297036 0.443966 O\n0.598556 0.202964 0.943966 O\n0.606507 0.273083 0.722470 O\n0.240193 0.488689 0.010057 O\n0.606507 0.773083 0.777530 O\n0.698098 0.994843 0.766029 O\n0.801902 0.994843 0.266029 O\n0.098556 0.297036 0.943966 O\n0.106507 0.726917 0.777530 O\n0.198098 0.505157 0.766029 O\n0.240193 0.988689 0.489943 O\n0.598556 0.702964 0.556034 O\n0.740193 0.511311 0.489943 O\n0.301902 0.505157 0.266029 O\n0.401444 0.797036 0.056034 O\n0.259807 0.488689 0.510057 O\n0.740193 0.011311 0.010057 O\n0.698098 0.494843 0.733971 O\n0.893493 0.773083 0.277530 O\n0.893493 0.273083 0.222470 O\n0.301902 0.005157 0.233971 O\n0.901444 0.202964 0.443966 O\n0.106507 0.226917 0.722470 O\n",
"nsites": 72,
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"elements": [
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"H",
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],
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"density": 2.3640806723434293,
"density_atomic": 0.08342929096115846,
"volume": 863.0062556029691,
"volume_molar": 7.218257150002248,
"formula_full": "Cu8 H16 C16 O32",
"formula_reduced": "CuH2(CO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -464.08453598,
"energy_per_atom": -6.445618555277778,
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"updated_at": "2021-11-28T01:35:46.259000Z",
"spacegroup": 61
},
{
"id": "mp-20906",
"created_at": "2022-09-04T14:42:17.399655Z",
"structure_string": "Ho2 Co2 C2\n1.0\n3.616065 0.000000 0.000000\n0.000000 3.616065 0.000000\n0.000000 0.000000 6.846668\nHo Co C\n2 2 2\ndirect\n0.000000 0.000000 0.750000 Ho\n0.000000 0.000000 0.250000 Ho\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n",
"nsites": 6,
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"elements": [
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"energy": -43.80633499,
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"spacegroup": 131
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{
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