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{
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{
"id": "mp-1093899",
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"structure_string": "Zr1 Cd1 Pt2\n1.0\n-5.134509 5.637405 7.970172\n5.134509 -5.637405 7.970172\n5.134509 5.637405 -7.970172\nZr Cd Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Cd\n0.000000 0.230002 0.230002 Pt\n0.000000 0.769998 0.769998 Pt\n",
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{
"id": "mp-1349418",
"created_at": "2022-09-04T14:46:58.138206Z",
"structure_string": "Mg4 Mo12 O28\n1.0\n5.765112 0.000000 0.000000\n0.000000 9.952709 0.000000\n0.000000 0.000000 11.030421\nMg Mo O\n4 12 28\ndirect\n0.377935 0.066539 0.250000 Mg\n0.877935 0.433461 0.750000 Mg\n0.622065 0.933461 0.750000 Mg\n0.122065 0.566539 0.250000 Mg\n0.697159 0.672843 0.980195 Mo\n0.197159 0.827157 0.019805 Mo\n0.302841 0.327157 0.480195 Mo\n0.802841 0.172843 0.519805 Mo\n0.709429 0.795698 0.250000 Mo\n0.209429 0.704302 0.750000 Mo\n0.290571 0.204302 0.750000 Mo\n0.790571 0.295698 0.250000 Mo\n0.197159 0.827157 0.480195 Mo\n0.697159 0.672843 0.519805 Mo\n0.802841 0.172843 0.980195 Mo\n0.302841 0.327157 0.019805 Mo\n0.054444 0.277586 0.882567 O\n0.554444 0.222414 0.117433 O\n0.945556 0.722414 0.382567 O\n0.445556 0.777586 0.617433 O\n0.945556 0.722414 0.117433 O\n0.445556 0.777586 0.882567 O\n0.054444 0.277586 0.617433 O\n0.554444 0.222414 0.382567 O\n0.520277 0.254232 0.883273 O\n0.020277 0.245768 0.116727 O\n0.479723 0.745768 0.383273 O\n0.979723 0.754232 0.616727 O\n0.479723 0.745768 0.116727 O\n0.979723 0.754232 0.883273 O\n0.520277 0.254232 0.616727 O\n0.020277 0.245768 0.383273 O\n0.803998 0.480404 0.250000 O\n0.303998 0.019596 0.750000 O\n0.196002 0.519596 0.750000 O\n0.696002 0.980404 0.250000 O\n0.770094 0.013487 0.601151 O\n0.270094 0.486513 0.398849 O\n0.229906 0.986513 0.101151 O\n0.729906 0.513487 0.898849 O\n0.229906 0.986513 0.398849 O\n0.729906 0.513487 0.601151 O\n0.770094 0.013487 0.898849 O\n0.270094 0.486513 0.101151 O\n",
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{
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{
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"created_at": "2022-09-04T14:46:55.688791Z",
"structure_string": "Fe6 O6 F6\n1.0\n3.089635 0.000000 0.000000\n0.000000 4.758065 0.000000\n0.000000 0.055195 14.170363\nFe O F\n6 6 6\ndirect\n0.000000 0.994306 0.999273 Fe\n0.000000 0.979758 0.671109 Fe\n0.000000 0.986885 0.331461 Fe\n0.500000 0.484617 0.812458 Fe\n0.500000 0.550263 0.502596 Fe\n0.500000 0.499314 0.186655 Fe\n0.500000 0.811027 0.733522 O\n0.500000 0.812539 0.397185 O\n0.000000 0.696172 0.229085 O\n0.000000 0.706404 0.566099 O\n0.000000 0.296202 0.764577 O\n0.500000 0.186083 0.271697 O\n0.500000 0.785234 0.064962 F\n0.000000 0.686703 0.900015 F\n0.000000 0.313179 0.438259 F\n0.000000 0.300519 0.099444 F\n0.500000 0.208580 0.933736 F\n0.500000 0.202215 0.597864 F\n",
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{
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{
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{
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{
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"structure_string": "Li4 Cu4 P4 O16\n1.0\n9.714329 0.000000 0.000000\n0.000000 5.018134 0.000000\n0.000000 5.022325 6.905683\nLi Cu P O\n4 4 4 16\ndirect\n0.330210 0.218045 0.484402 Li\n0.669790 0.781955 0.515598 Li\n0.169790 0.218045 0.984402 Li\n0.830210 0.781955 0.015598 Li\n0.130251 0.743210 0.488936 Cu\n0.369749 0.743210 0.988936 Cu\n0.869749 0.256790 0.511064 Cu\n0.630251 0.256790 0.011064 Cu\n0.905472 0.054592 0.246755 P\n0.094528 0.945408 0.753245 P\n0.405472 0.945408 0.253245 P\n0.594528 0.054592 0.746755 P\n0.326431 0.896009 0.425899 O\n0.622218 0.355815 0.752370 O\n0.377782 0.644185 0.247630 O\n0.438189 0.020051 0.720833 O\n0.173569 0.896009 0.925899 O\n0.938189 0.979949 0.779167 O\n0.561811 0.979949 0.279167 O\n0.636539 0.735841 0.947212 O\n0.863461 0.735841 0.447212 O\n0.363461 0.264159 0.052788 O\n0.122218 0.644185 0.747630 O\n0.826431 0.103991 0.074101 O\n0.061811 0.020051 0.220833 O\n0.136539 0.264159 0.552788 O\n0.877782 0.355815 0.252370 O\n0.673569 0.103991 0.574101 O\n",
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"elements": [
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],
"chemical_system": "Cu-Li-O-P",
"density": 3.264646098900407,
"density_atomic": 0.08317567438610377,
"volume": 336.6368858041743,
"volume_molar": 7.240266826145656,
"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
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"energy_uncorrected": -175.15682815,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:47.440000Z",
"spacegroup": 14
},
{
"id": "mp-726666",
"created_at": "2022-09-04T14:46:57.218162Z",
"structure_string": "P4 O16\n1.0\n5.095546 0.000000 0.000000\n0.000000 6.195533 0.000000\n0.000000 1.046994 12.030918\nP O\n4 16\ndirect\n0.803677 0.793563 0.634861 P\n0.303677 0.206437 0.865139 P\n0.196323 0.206437 0.365139 P\n0.696323 0.793563 0.134861 P\n0.645095 0.723068 0.535642 O\n0.145095 0.276932 0.964358 O\n0.354905 0.276932 0.464358 O\n0.854905 0.723068 0.035642 O\n0.814309 0.043303 0.623303 O\n0.314309 0.956697 0.876697 O\n0.185691 0.956697 0.376697 O\n0.685691 0.043303 0.123303 O\n0.673622 0.719055 0.746659 O\n0.173622 0.280945 0.753341 O\n0.326378 0.280945 0.253341 O\n0.826378 0.719055 0.246659 O\n0.080726 0.695730 0.632830 O\n0.580726 0.304270 0.867170 O\n0.919274 0.304270 0.367170 O\n0.419274 0.695730 0.132830 O\n",
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"elements": [
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],
"chemical_system": "O-P",
"density": 1.6608621476230099,
"density_atomic": 0.05265769295484108,
"volume": 379.81155036837407,
"volume_molar": 11.436393092960893,
"formula_full": "P4 O16",
"formula_reduced": "PO4",
"formula_anonymous": "AB4",
"energy": -127.33219647,
"energy_per_atom": -6.3666098235,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -116.34019647,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:47.446000Z",
"spacegroup": 14
},
{
"id": "mp-1071541",
"created_at": "2022-09-04T14:46:58.567887Z",
"structure_string": "Yb2 Br4\n1.0\n6.823253 0.000000 0.000000\n0.000000 6.823253 0.000000\n0.000000 0.000000 4.354596\nYb Br\n2 4\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.802136 0.197864 0.500000 Br\n0.197864 0.802136 0.500000 Br\n0.302136 0.302136 0.000000 Br\n0.697864 0.697864 0.000000 Br\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Br-Yb",
"density": 5.452481816299715,
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"volume": 202.73597450152238,
"volume_molar": 20.348409592732313,
"formula_full": "Yb2 Br4",
"formula_reduced": "YbBr2",
"formula_anonymous": "AB2",
"energy": -24.36846854,
"energy_per_atom": -4.061411423333333,
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"updated_at": "2021-11-28T01:37:47.447000Z",
"spacegroup": 136
}
]
}