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{
"id": "mp-1039535",
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},
{
"id": "mp-1220110",
"created_at": "2022-09-04T14:40:27.638652Z",
"structure_string": "Ni1 Mo6 Se8\n1.0\n6.773694 0.000000 0.000000\n-0.373497 6.779342 0.000000\n-0.046275 -0.185565 6.825536\nNi Mo Se\n1 6 8\ndirect\n0.840747 0.504745 0.938813 Ni\n0.416635 0.230679 0.544419 Mo\n0.585755 0.762725 0.444611 Mo\n0.235119 0.547680 0.421363 Mo\n0.771015 0.452019 0.571231 Mo\n0.544115 0.416936 0.227688 Mo\n0.456271 0.582006 0.774296 Mo\n0.382482 0.741863 0.129320 Se\n0.606062 0.250112 0.874611 Se\n0.118840 0.379496 0.746263 Se\n0.886389 0.629840 0.260314 Se\n0.217540 0.216036 0.227332 Se\n0.780663 0.795410 0.776063 Se\n0.736147 0.130922 0.371356 Se\n0.263920 0.866731 0.629117 Se\n",
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"formula_full": "Ni1 Mo6 Se8",
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},
{
"id": "mp-980057",
"created_at": "2022-09-04T14:40:27.635558Z",
"structure_string": "Sr1 Al1 Ge1 H1\n1.0\n2.132895 -3.694283 0.000000\n2.132895 3.694283 0.000000\n0.000000 0.000000 4.967268\nSr Al Ge H\n1 1 1 1\ndirect\n0.333333 0.666667 0.995399 Sr\n0.000000 0.000000 0.541951 Al\n0.666667 0.333333 0.438704 Ge\n0.000000 0.000000 0.894748 H\n",
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{
"id": "mp-776320",
"created_at": "2022-09-04T14:40:27.631274Z",
"structure_string": "Cu2 As2 O6\n1.0\n5.216777 -2.506697 0.000000\n5.216777 2.506697 0.000000\n4.012293 0.000000 4.171307\nCu As O\n2 2 6\ndirect\n0.869329 0.869329 0.869329 Cu\n0.130671 0.130671 0.130671 Cu\n0.662217 0.662217 0.662217 As\n0.337783 0.337783 0.337783 As\n0.551126 0.934657 0.299381 O\n0.700619 0.448874 0.065343 O\n0.065343 0.700619 0.448874 O\n0.934657 0.299381 0.551126 O\n0.299381 0.551126 0.934657 O\n0.448874 0.065343 0.700619 O\n",
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"volume": 109.0953559538195,
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"formula_full": "Cu2 As2 O6",
"formula_reduced": "CuAsO3",
"formula_anonymous": "ABC3",
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},
{
"id": "mp-1210005",
"created_at": "2022-09-04T14:40:27.630343Z",
"structure_string": "Np2 Se2 O1\n1.0\n3.148461 0.000000 0.000000\n0.000000 3.148461 0.000000\n0.000000 0.000000 13.129669\nNp Se O\n2 2 1\ndirect\n0.500000 0.500000 0.156646 Np\n0.500000 0.500000 0.843354 Np\n0.500000 0.500000 0.636758 Se\n0.500000 0.500000 0.363242 Se\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Np2 Se2 O1",
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{
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"structure_string": "Zr2 H3 Pd1\n1.0\n-1.603393 1.603393 6.700010\n1.603393 -1.603393 6.700010\n1.603393 1.603393 -6.700010\nZr H Pd\n2 3 1\ndirect\n0.647062 0.647062 0.000000 Zr\n0.352938 0.352938 0.000000 Zr\n0.500000 0.500000 0.000000 H\n0.750000 0.250000 0.500000 H\n0.250000 0.750000 0.500000 H\n0.000000 0.000000 0.000000 Pd\n",
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{
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"structure_string": "Na4 C12 O12\n1.0\n0.000000 5.887804 7.248441\n4.010462 0.000000 7.248441\n4.010462 5.887804 0.000000\nNa C O\n4 12 12\ndirect\n0.148405 0.851595 0.148405 Na\n0.398405 0.101595 0.398405 Na\n0.101595 0.398405 0.101595 Na\n0.851595 0.148405 0.851595 Na\n0.852076 0.852076 0.647924 C\n0.865636 0.532980 0.649350 C\n0.717020 0.384364 0.297966 C\n0.649350 0.952034 0.865636 C\n0.532980 0.865636 0.952034 C\n0.602076 0.602076 0.397924 C\n0.600650 0.297966 0.384364 C\n0.297966 0.600650 0.717020 C\n0.384364 0.717020 0.600650 C\n0.397924 0.397924 0.602076 C\n0.952034 0.649350 0.532980 C\n0.647924 0.647924 0.852076 C\n0.342916 0.971735 0.117165 O\n0.688816 0.688816 0.311184 O\n0.971735 0.342916 0.568184 O\n0.278265 0.907084 0.681816 O\n0.561184 0.561184 0.938816 O\n0.907084 0.278265 0.132835 O\n0.568184 0.117165 0.971735 O\n0.311184 0.311184 0.688816 O\n0.117165 0.568184 0.342916 O\n0.681816 0.132835 0.278265 O\n0.132835 0.681816 0.907084 O\n0.938816 0.938816 0.561184 O\n",
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{
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"structure_string": "Y4 Ag4 I16 O48\n1.0\n2.822381 15.903329 0.000000\n-2.822381 15.903329 0.000000\n0.000000 0.215246 12.683441\nY Ag I O\n4 4 16 48\ndirect\n0.770782 0.195482 0.168407 Y\n0.195482 0.770782 0.668407 Y\n0.969269 0.585848 0.173859 Y\n0.585848 0.969269 0.673859 Y\n0.576359 0.156940 0.289122 Ag\n0.156940 0.576359 0.789122 Ag\n0.706239 0.173121 0.876167 Ag\n0.173121 0.706239 0.376167 Ag\n0.318321 0.800027 0.260200 I\n0.800027 0.318321 0.760200 I\n0.913146 0.283456 0.031430 I\n0.283456 0.913146 0.531430 I\n0.304911 0.700782 0.962928 I\n0.700782 0.304911 0.462928 I\n0.153963 0.642201 0.127770 I\n0.642201 0.153963 0.627770 I\n0.636468 0.039423 0.970461 I\n0.039423 0.636468 0.470461 I\n0.436333 0.964623 0.075848 I\n0.964623 0.436333 0.575848 I\n0.837697 0.485453 0.305996 I\n0.485453 0.837697 0.805996 I\n0.461028 0.056396 0.380167 I\n0.056396 0.461028 0.880167 I\n0.077258 0.949284 0.287268 O\n0.949284 0.077258 0.787268 O\n0.495656 0.615294 0.381162 O\n0.615294 0.495656 0.881162 O\n0.498992 0.568006 0.168677 O\n0.568006 0.498992 0.668677 O\n0.985666 0.113025 0.092953 O\n0.113025 0.985666 0.592953 O\n0.113853 0.156162 0.114171 O\n0.156162 0.113853 0.614171 O\n0.097861 0.101012 0.912434 O\n0.101012 0.097861 0.412434 O\n0.063631 0.872298 0.039017 O\n0.872298 0.063631 0.539017 O\n0.564293 0.396080 0.010505 O\n0.396080 0.564293 0.510505 O\n0.294753 0.648605 0.843579 O\n0.648605 0.294753 0.343579 O\n0.937799 0.902802 0.213001 O\n0.902802 0.937799 0.713001 O\n0.426815 0.426889 0.190985 O\n0.426889 0.426815 0.690985 O\n0.173607 0.524248 0.203781 O\n0.524248 0.173607 0.703781 O\n0.734388 0.930280 0.108218 O\n0.930280 0.734388 0.608218 O\n0.427963 0.322573 0.981881 O\n0.322573 0.427963 0.481881 O\n0.889589 0.866637 0.924984 O\n0.866637 0.889589 0.424984 O\n0.688848 0.800299 0.049620 O\n0.800299 0.688848 0.549620 O\n0.272426 0.137618 0.951271 O\n0.137618 0.272426 0.451271 O\n0.257175 0.197774 0.164232 O\n0.197774 0.257175 0.664232 O\n0.768794 0.654568 0.250459 O\n0.654568 0.768794 0.750459 O\n0.631537 0.621370 0.221368 O\n0.621370 0.631537 0.721368 O\n0.656704 0.660857 0.426446 O\n0.660857 0.656704 0.926446 O\n0.713783 0.873854 0.311924 O\n0.873854 0.713783 0.811924 O\n0.221310 0.342647 0.319342 O\n0.342647 0.221310 0.819342 O\n0.458519 0.120041 0.501537 O\n0.120041 0.458519 0.001537 O\n",
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{
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"structure_string": "Mg3 In1\n1.0\n-2.274178 2.274178 4.464399\n2.274178 -2.274178 4.464399\n2.274178 2.274178 -4.464399\nMg In\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.250000 0.750000 0.500000 Mg\n0.000000 0.000000 0.000000 In\n",
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{
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"created_at": "2022-09-04T14:40:27.619146Z",
"structure_string": "Li8 Co4 Ge4 O16\n1.0\n-0.000002 0.000002 5.524136\n5.109233 6.443193 0.000001\n-5.102751 6.436726 0.000004\nLi Co Ge O\n8 4 4 16\ndirect\n0.336331 0.372560 0.874278 Li\n0.336331 0.872561 0.374278 Li\n0.663667 0.872561 0.874279 Li\n0.663669 0.372560 0.374278 Li\n0.828865 0.747270 0.248164 Li\n0.828867 0.247269 0.748164 Li\n0.171135 0.747270 0.748164 Li\n0.171134 0.247269 0.248164 Li\n0.167364 0.500793 0.500405 Co\n0.832635 0.500791 0.000405 Co\n0.167367 0.000792 0.000405 Co\n0.832633 0.000791 0.500405 Co\n0.669173 0.125752 0.120678 Ge\n0.669172 0.625750 0.620680 Ge\n0.330828 0.625750 0.120680 Ge\n0.330827 0.125753 0.620677 Ge\n0.676265 0.301575 0.946716 O\n0.676266 0.801574 0.446717 O\n0.323733 0.801575 0.946717 O\n0.323739 0.301576 0.446714 O\n0.178539 0.683556 0.291158 O\n0.178542 0.183554 0.791158 O\n0.821459 0.683555 0.791156 O\n0.821458 0.183554 0.291158 O\n0.177570 0.455374 0.063259 O\n0.177564 0.955373 0.563259 O\n0.822431 0.455370 0.563260 O\n0.822437 0.955372 0.063258 O\n0.636367 0.568827 0.176742 O\n0.636377 0.068824 0.676745 O\n0.363634 0.568827 0.676742 O\n0.363620 0.068824 0.176744 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ge",
"O"
],
"chemical_system": "Co-Ge-Li-O",
"density": 3.8294619918184454,
"density_atomic": 0.08808308013371788,
"volume": 363.29338110589663,
"volume_molar": 6.836887119362607,
"formula_full": "Li8 Co4 Ge4 O16",
"formula_reduced": "Li2CoGeO4",
"formula_anonymous": "ABC2D4",
"energy": -208.3569583,
"energy_per_atom": -6.511154946875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.8129583,
"band_gap": 2.6323,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.183000Z",
"spacegroup": 7
},
{
"id": "mp-1013707",
"created_at": "2022-09-04T14:40:27.617584Z",
"structure_string": "Ba3 P1 N1\n1.0\n6.060050 0.000000 0.000000\n0.000000 6.060050 0.000000\n0.000000 0.000000 6.060050\nBa P N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"P",
"N"
],
"chemical_system": "Ba-N-P",
"density": 3.4095734485240574,
"density_atomic": 0.022466808421654414,
"volume": 222.55052458545018,
"volume_molar": 26.80461170530843,
"formula_full": "Ba3 P1 N1",
"formula_reduced": "Ba3PN",
"formula_anonymous": "ABC3",
"energy": -18.22415158,
"energy_per_atom": -3.644830316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.86315158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.324000Z",
"spacegroup": 221
}
]
}