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{
"id": "mp-1042",
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{
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"structure_string": "Ca4 Co4 P8 O28\n1.0\n6.249688 0.021410 0.133168\n-1.380327 12.145284 1.465931\n-0.065355 0.015193 7.170421\nCa Co P O\n4 4 8 28\ndirect\n0.659541 0.358305 0.635413 Ca\n0.159683 0.858418 0.635098 Ca\n0.840471 0.141687 0.364593 Ca\n0.340308 0.641589 0.364900 Ca\n0.816775 0.567408 0.194389 Co\n0.683219 0.932592 0.805618 Co\n0.317182 0.067397 0.194306 Co\n0.182826 0.432605 0.805689 Co\n0.495515 0.330295 0.121781 P\n0.995600 0.830234 0.122068 P\n0.004494 0.169706 0.878212 P\n0.504394 0.669766 0.877942 P\n0.351261 0.109289 0.621503 P\n0.851416 0.609301 0.621758 P\n0.148744 0.390710 0.378493 P\n0.648578 0.890700 0.378243 P\n0.447983 0.370167 0.915270 O\n0.948749 0.870159 0.915446 O\n0.052025 0.129829 0.084721 O\n0.551244 0.629844 0.084565 O\n0.655551 0.408221 0.211706 O\n0.155140 0.908139 0.212664 O\n0.844459 0.091781 0.788280 O\n0.344849 0.591860 0.787352 O\n0.544900 0.209769 0.145845 O\n0.044873 0.709689 0.146311 O\n0.955105 0.290231 0.854154 O\n0.455124 0.790311 0.853692 O\n0.953699 0.312684 0.452193 O\n0.453482 0.812734 0.451850 O\n0.546306 0.187312 0.547797 O\n0.046512 0.687270 0.548157 O\n0.192221 0.080392 0.466790 O\n0.692521 0.580382 0.466925 O\n0.307782 0.419601 0.533212 O\n0.807471 0.919625 0.533074 O\n0.236246 0.174760 0.766493 O\n0.736518 0.674789 0.766787 O\n0.263760 0.325245 0.233496 O\n0.763475 0.825205 0.233224 O\n0.594463 0.999534 0.268201 O\n0.094338 0.499496 0.268637 O\n0.905537 0.500464 0.731786 O\n0.405663 0.000505 0.731372 O\n",
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"formula_full": "Ca4 Co4 P8 O28",
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{
"id": "mp-1041997",
"created_at": "2022-09-04T14:44:14.399839Z",
"structure_string": "Mo2 O4\n1.0\n1.558325 -2.869078 0.000000\n1.558325 2.869078 0.000000\n0.000000 0.000000 10.701532\nMo O\n2 4\ndirect\n0.500000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.834895 0.165105 0.409826 O\n0.834895 0.165105 0.090174 O\n0.165105 0.834895 0.590174 O\n0.165105 0.834895 0.909826 O\n",
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"formula_full": "Mo2 O4",
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{
"id": "mp-1041996",
"created_at": "2022-09-04T14:39:43.755679Z",
"structure_string": "Ca2 Mo4 O8\n1.0\n-3.188335 3.332374 4.589177\n3.188335 -3.332374 4.589177\n3.188335 3.332374 -4.589177\nCa Mo O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.610297 0.860297 0.750000 Mo\n0.389703 0.139703 0.250000 Mo\n0.000000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.235856 0.232953 0.497097 O\n0.217091 0.243998 0.973093 O\n0.235856 0.738758 0.002903 O\n0.770905 0.243998 0.526907 O\n0.229095 0.756002 0.473093 O\n0.782909 0.756002 0.026907 O\n0.764144 0.261242 0.997097 O\n0.764144 0.767047 0.502903 O\n",
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"volume": 195.03496811427263,
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"formula_full": "Ca2 Mo4 O8",
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{
"id": "mp-1041993",
"created_at": "2022-09-04T14:43:42.212324Z",
"structure_string": "Mo4 O8\n1.0\n-3.038321 3.355956 4.313085\n3.038321 -3.355956 4.313085\n3.038321 3.355956 -4.313085\nMo O\n4 8\ndirect\n0.630416 0.880416 0.750000 Mo\n0.369584 0.119584 0.250000 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.714317 0.254913 0.459404 O\n0.249452 0.730589 0.981137 O\n0.295509 0.254913 0.040596 O\n0.249452 0.268315 0.518863 O\n0.750548 0.731685 0.481137 O\n0.750548 0.269411 0.018863 O\n0.704491 0.745087 0.959404 O\n0.285683 0.745087 0.540596 O\n",
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{
"id": "mp-1041992",
"created_at": "2022-09-04T14:40:28.826058Z",
"structure_string": "Ca8 Si16 W8 O48\n1.0\n5.485017 0.000000 0.000000\n0.000000 10.012094 0.000000\n0.000000 0.000000 19.847832\nCa Si W O\n8 16 8 48\ndirect\n0.621914 0.139948 0.372503 Ca\n0.378086 0.860052 0.627497 Ca\n0.621914 0.639948 0.127497 Ca\n0.121914 0.860052 0.127497 Ca\n0.878086 0.139948 0.872503 Ca\n0.378086 0.360052 0.872503 Ca\n0.121914 0.360052 0.372503 Ca\n0.878086 0.639948 0.627497 Ca\n0.566135 0.676772 0.776263 Si\n0.762649 0.834936 0.486027 Si\n0.737351 0.834936 0.986027 Si\n0.933865 0.176772 0.223737 Si\n0.066135 0.323228 0.723737 Si\n0.433865 0.823228 0.276263 Si\n0.262649 0.665064 0.486027 Si\n0.762649 0.334936 0.013973 Si\n0.737351 0.334936 0.513973 Si\n0.933865 0.676772 0.276263 Si\n0.433865 0.323228 0.223737 Si\n0.566135 0.176772 0.723737 Si\n0.237351 0.165064 0.513973 Si\n0.066135 0.823228 0.776263 Si\n0.237351 0.665064 0.986027 Si\n0.262649 0.165064 0.013973 Si\n0.364725 0.961299 0.877570 W\n0.635275 0.038701 0.122430 W\n0.864725 0.038701 0.622430 W\n0.135275 0.961299 0.377570 W\n0.364725 0.461299 0.622430 W\n0.635275 0.538701 0.377570 W\n0.864725 0.538701 0.877570 W\n0.135275 0.461299 0.122430 W\n0.953648 0.531542 0.311639 O\n0.304568 0.035294 0.061351 O\n0.046352 0.468458 0.688361 O\n0.763862 0.355658 0.931501 O\n0.263862 0.144342 0.931501 O\n0.986976 0.227119 0.030943 O\n0.936943 0.691990 0.196232 O\n0.063057 0.808010 0.696232 O\n0.763862 0.855658 0.568499 O\n0.936943 0.191990 0.303768 O\n0.453648 0.468458 0.188361 O\n0.736138 0.355658 0.431501 O\n0.695432 0.964706 0.938649 O\n0.436943 0.808010 0.196232 O\n0.546352 0.031542 0.688361 O\n0.304568 0.535294 0.438649 O\n0.453648 0.968458 0.311639 O\n0.154086 0.777026 0.309146 O\n0.345914 0.777026 0.809146 O\n0.513024 0.727119 0.969057 O\n0.736138 0.855658 0.068499 O\n0.563057 0.691990 0.696232 O\n0.804568 0.464706 0.061351 O\n0.154086 0.277026 0.190854 O\n0.236138 0.144342 0.431501 O\n0.563057 0.191990 0.803768 O\n0.695432 0.464706 0.561351 O\n0.263862 0.644342 0.568499 O\n0.195432 0.535294 0.938649 O\n0.654086 0.722974 0.309146 O\n0.046352 0.968458 0.811639 O\n0.845914 0.722974 0.809146 O\n0.845914 0.222974 0.690854 O\n0.804568 0.964706 0.438649 O\n0.236138 0.644342 0.068499 O\n0.195432 0.035294 0.561351 O\n0.345914 0.277026 0.690854 O\n0.013024 0.772881 0.969057 O\n0.486976 0.772881 0.469057 O\n0.654086 0.222974 0.190854 O\n0.486976 0.272881 0.030943 O\n0.513024 0.227119 0.530943 O\n0.013024 0.272881 0.530943 O\n0.436943 0.308010 0.303768 O\n0.546352 0.531542 0.811639 O\n0.986976 0.727119 0.469057 O\n0.063057 0.308010 0.803768 O\n0.953648 0.031542 0.188361 O\n",
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"formula_full": "Ca8 Si16 W8 O48",
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{
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{
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{
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{
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{
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"structure_string": "Sb2 O4\n1.0\n1.706360 -2.955503 0.000000\n1.706360 2.955503 0.000000\n0.000000 0.000000 10.509204\nSb O\n2 4\ndirect\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.333333 0.666667 0.588755 O\n0.333333 0.666667 0.911245 O\n0.666667 0.333333 0.411245 O\n0.666667 0.333333 0.088755 O\n",
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],
"chemical_system": "O-Sb",
"density": 4.81744970738759,
"density_atomic": 0.05660429240889221,
"volume": 105.99902842451988,
"volume_molar": 10.639017826594996,
"formula_full": "Sb2 O4",
"formula_reduced": "SbO2",
"formula_anonymous": "AB2",
"energy": -36.67071461,
"energy_per_atom": -6.111785768333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.92271461,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.435000Z",
"spacegroup": 194
},
{
"id": "mp-1041967",
"created_at": "2022-09-04T14:41:31.826134Z",
"structure_string": "Zn2 Co4 O8\n1.0\n-2.947180 2.964556 4.279453\n2.947180 -2.964556 4.279453\n2.947180 2.964556 -4.279453\nZn Co O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.631406 0.881406 0.750000 Co\n0.368594 0.118594 0.250000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.233481 0.237082 0.503601 O\n0.238925 0.250295 0.988630 O\n0.233481 0.729880 0.996399 O\n0.761666 0.250295 0.511370 O\n0.238334 0.749705 0.488630 O\n0.761075 0.749705 0.011370 O\n0.766519 0.270120 0.003601 O\n0.766519 0.762918 0.496399 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Co",
"O"
],
"chemical_system": "Co-O-Zn",
"density": 5.490870501086477,
"density_atomic": 0.09360810715610782,
"volume": 149.55969547223685,
"volume_molar": 6.433353843975322,
"formula_full": "Zn2 Co4 O8",
"formula_reduced": "Zn(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -88.89737199,
"energy_per_atom": -6.349812285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.84937199,
"band_gap": 0.1982999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9990375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.749000Z",
"spacegroup": 74
}
]
}