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{
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{
"id": "mp-1235059",
"created_at": "2022-09-04T14:48:15.420940Z",
"structure_string": "Li1 O8\n1.0\n4.680267 0.030675 1.916040\n1.982558 4.453103 1.541215\n0.569716 -0.340467 5.069074\nLi O\n1 8\ndirect\n0.495530 0.803706 0.803706 Li\n0.842098 0.333358 0.820393 O\n0.150600 0.233297 0.699617 O\n0.150600 0.699617 0.233297 O\n0.842098 0.820393 0.333358 O\n0.838017 0.255822 0.255822 O\n0.153713 0.741225 0.741225 O\n0.142059 0.152549 0.152549 O\n0.843618 0.864795 0.864795 O\n",
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{
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"structure_string": "Ag3 Pt1\n1.0\n4.104004 0.000000 0.000000\n0.000000 4.104004 0.000000\n0.000000 0.000000 4.104004\nAg Pt\n3 1\ndirect\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Pt\n",
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{
"id": "mp-759768",
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"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.301141 0.000000 0.000000\n0.066757 9.073778 0.000000\n0.117431 0.087727 10.110532\nLi Fe B O\n3 8 8 24\ndirect\n0.655739 0.987240 0.841139 Li\n0.342256 0.000221 0.122712 Li\n0.155054 0.493312 0.840885 Li\n0.838590 0.828450 0.124217 Fe\n0.156173 0.838270 0.374020 Fe\n0.665279 0.654912 0.872747 Fe\n0.349107 0.670759 0.618943 Fe\n0.663769 0.334651 0.369076 Fe\n0.847253 0.168764 0.618942 Fe\n0.335861 0.340526 0.121517 Fe\n0.155942 0.156651 0.871533 Fe\n0.841005 0.831550 0.628684 B\n0.664865 0.663752 0.369849 B\n0.167281 0.830789 0.877252 B\n0.337252 0.671344 0.117645 B\n0.662721 0.328681 0.872597 B\n0.339353 0.330506 0.625117 B\n0.831734 0.164237 0.122136 B\n0.174137 0.173274 0.362114 B\n0.747299 0.971322 0.647178 O\n0.912337 0.831117 0.916054 O\n0.308129 0.956658 0.891188 O\n0.791103 0.785944 0.316349 O\n0.695212 0.711651 0.666677 O\n0.202072 0.799056 0.152262 O\n0.081806 0.810710 0.578895 O\n0.585663 0.689087 0.076205 O\n0.772905 0.527483 0.365351 O\n0.428165 0.685320 0.427405 O\n0.275445 0.701114 0.827906 O\n0.803433 0.452517 0.870548 O\n0.227757 0.536960 0.117856 O\n0.695689 0.287795 0.163794 O\n0.573405 0.302544 0.565091 O\n0.260486 0.470136 0.651132 O\n0.410457 0.327946 0.920305 O\n0.934737 0.194894 0.422290 O\n0.765964 0.195155 0.825641 O\n0.303281 0.302430 0.321643 O\n0.192706 0.211379 0.666021 O\n0.715080 0.030280 0.112243 O\n0.087224 0.179300 0.086546 O\n0.271678 0.039380 0.338891 O\n",
"nsites": 43,
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"elements": [
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"chemical_system": "B-Fe-Li-O",
"density": 3.2029239540575625,
"density_atomic": 0.08841723759182252,
"volume": 486.33050716319775,
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"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
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"spacegroup": 1
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{
"id": "mp-1223502",
"created_at": "2022-09-04T14:48:15.315577Z",
"structure_string": "K2 Ba4 V4 Cl2 O14\n1.0\n2.946875 -5.104138 0.000000\n2.946875 5.104138 0.000000\n0.000000 0.000000 15.273657\nK Ba V Cl O\n2 4 4 2 14\ndirect\n0.333333 0.666667 0.951567 K\n0.666667 0.333333 0.451567 K\n0.333333 0.666667 0.251698 Ba\n0.666667 0.333333 0.751698 Ba\n0.666667 0.333333 0.043265 Ba\n0.333333 0.666667 0.543265 Ba\n0.000000 0.000000 0.631972 V\n0.000000 0.000000 0.369873 V\n0.000000 0.000000 0.131972 V\n0.000000 0.000000 0.869873 V\n0.333333 0.666667 0.748934 Cl\n0.666667 0.333333 0.248934 Cl\n0.000000 0.000000 0.750891 O\n0.000000 0.000000 0.250891 O\n0.839898 0.679797 0.596503 O\n0.839898 0.160102 0.596503 O\n0.320203 0.160102 0.596503 O\n0.160521 0.321042 0.404097 O\n0.160521 0.839479 0.404097 O\n0.678958 0.839479 0.404097 O\n0.160102 0.320203 0.096503 O\n0.160102 0.839898 0.096503 O\n0.679797 0.839898 0.096503 O\n0.839479 0.678958 0.904097 O\n0.839479 0.160521 0.904097 O\n0.321042 0.160521 0.904097 O\n",
"nsites": 26,
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"elements": [
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"V",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-K-O-V",
"density": 4.070007466589831,
"density_atomic": 0.056586938303679134,
"volume": 459.46999041490017,
"volume_molar": 10.642280604901462,
"formula_full": "K2 Ba4 V4 Cl2 O14",
"formula_reduced": "KBa2V2ClO7",
"formula_anonymous": "ABC2D2E7",
"energy": -191.98666942,
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"updated_at": "2021-11-28T01:40:08.372000Z",
"spacegroup": 186
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{
"id": "mp-849057",
"created_at": "2022-09-04T14:48:15.318282Z",
"structure_string": "Fe2 S2\n1.0\n1.673002 -2.897724 0.000000\n1.673002 2.897724 0.000000\n0.000000 0.000000 5.299104\nFe S\n2 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.264733 S\n0.666667 0.333333 0.735267 S\n",
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"density": 5.682395484413268,
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"volume": 51.37903186964778,
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"formula_full": "Fe2 S2",
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"updated_at": "2021-11-28T01:38:48.851000Z",
"spacegroup": 164
},
{
"id": "mp-570693",
"created_at": "2022-09-04T14:48:15.341575Z",
"structure_string": "Sb2 Se6 N4 Cl14\n1.0\n7.335476 0.000000 0.000000\n-2.767187 -6.831476 0.000000\n-1.175560 0.428870 -15.719951\nSb Se N Cl\n2 6 4 14\ndirect\n0.011241 0.876644 0.500661 Sb\n0.999373 0.996715 0.000064 Sb\n0.670709 0.194703 0.665186 Se\n0.608483 0.645033 0.259753 Se\n0.901415 0.498109 0.806445 Se\n0.180708 0.563319 0.191124 Se\n0.357566 0.477426 0.362295 Se\n0.541077 0.326891 0.827695 Se\n0.441727 0.690133 0.186742 N\n0.497364 0.159056 0.744054 N\n0.885756 0.377911 0.709573 N\n0.156721 0.460484 0.291530 N\n0.736634 0.675659 0.993930 Cl\n0.821704 0.544160 0.444943 Cl\n0.968585 0.010545 0.846526 Cl\n0.262100 0.316122 0.007070 Cl\n0.249212 0.765388 0.572137 Cl\n0.191209 0.206341 0.554161 Cl\n0.032853 0.980143 0.153820 Cl\n0.651634 0.370829 0.211998 Cl\n0.196173 0.942955 0.376299 Cl\n0.769671 0.985053 0.427597 Cl\n0.232695 0.841820 0.988613 Cl\n0.818401 0.804087 0.622626 Cl\n0.430072 0.563195 0.779136 Cl\n0.765578 0.150567 0.012125 Cl\n",
"nsites": 26,
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],
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"density": 2.676323876199663,
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"volume": 787.7602004790108,
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"formula_full": "Sb2 Se6 N4 Cl14",
"formula_reduced": "SbSe3N2Cl7",
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{
"id": "mp-1032301",
"created_at": "2022-09-04T14:48:15.349969Z",
"structure_string": "Na1 Mg6 Co1 O8\n1.0\n8.591020 0.000000 0.000000\n0.000000 4.261481 0.000000\n0.000000 0.000000 4.261481\nNa Mg Co O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.245849 0.000000 0.500000 Mg\n0.754151 0.000000 0.500000 Mg\n0.245849 0.500000 0.000000 Mg\n0.754151 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.235394 0.000000 0.000000 O\n0.764606 0.000000 0.000000 O\n0.263781 0.500000 0.500000 O\n0.736219 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-22410",
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"structure_string": "Pb2 W2 O8\n1.0\n-2.783990 2.783990 6.125299\n2.783990 -2.783990 6.125299\n2.783990 2.783990 -6.125299\nPb W O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Pb\n0.250000 0.750000 0.500000 Pb\n0.000000 0.000000 0.000000 W\n0.750000 0.250000 0.500000 W\n0.682621 0.057861 0.904960 O\n0.527661 0.932621 0.124760 O\n0.807861 0.402902 0.875240 O\n0.152902 0.777661 0.095040 O\n0.597098 0.472339 0.404960 O\n0.942139 0.847098 0.624760 O\n0.222339 0.317379 0.375240 O\n0.067379 0.192139 0.595040 O\n",
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"formula_full": "Pb2 W2 O8",
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{
"id": "mp-1046088",
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"structure_string": "Sr4 Y2 Ti2 Cu4 O14\n1.0\n5.387682 0.001514 -1.239626\n-0.294953 5.503363 -1.281196\n0.002323 -0.047628 12.271462\nSr Y Ti Cu O\n4 2 2 4 14\ndirect\n0.355448 0.334187 0.718970 Sr\n0.635418 0.667090 0.282398 Sr\n0.855902 0.885584 0.719010 Sr\n0.136052 0.116092 0.282162 Sr\n0.986939 0.000830 0.000616 Y\n0.486753 0.500434 0.000698 Y\n0.283901 0.675170 0.500364 Ti\n0.783638 0.325402 0.500658 Ti\n0.925154 0.442805 0.877194 Cu\n0.048495 0.558965 0.124041 Cu\n0.425413 0.936120 0.877361 Cu\n0.548725 0.065342 0.123924 Cu\n0.127022 0.375175 0.500797 O\n0.627911 0.626503 0.501570 O\n0.182598 0.197842 0.874503 O\n0.308144 0.804319 0.126626 O\n0.682840 0.178780 0.875116 O\n0.808133 0.822580 0.126440 O\n0.661237 0.675362 0.869814 O\n0.792593 0.325868 0.131606 O\n0.161507 0.696393 0.870398 O\n0.292212 0.305747 0.130493 O\n0.262327 0.881404 0.631027 O\n0.633980 0.121742 0.369717 O\n0.764031 0.250848 0.631808 O\n0.136934 0.748166 0.369072 O\n",
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{
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{
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"structure_string": "Re3 H1\n1.0\n0.000000 2.995851 2.995851\n2.995851 0.000000 2.995851\n2.995851 2.995851 0.000000\nRe H\n3 1\ndirect\n0.250000 0.250000 0.250000 Re\n0.750000 0.750000 0.750000 Re\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 H\n",
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"updated_at": "2021-11-28T01:40:04.153000Z",
"spacegroup": 225
},
{
"id": "mp-24710",
"created_at": "2022-09-04T14:48:15.306711Z",
"structure_string": "V4 B4 P8 H20 N4 O36\n1.0\n8.438198 0.000000 0.000000\n0.000000 9.540866 0.000000\n0.000000 2.276153 9.532573\nV B P H N O\n4 4 8 20 4 36\ndirect\n0.346090 0.790031 0.936751 V\n0.846090 0.209969 0.563249 V\n0.653910 0.209969 0.063249 V\n0.153910 0.790031 0.436751 V\n0.938207 0.665758 0.691804 B\n0.061793 0.334242 0.308196 B\n0.561793 0.665758 0.191804 B\n0.438207 0.334242 0.808196 B\n0.255104 0.579192 0.723180 P\n0.755104 0.420808 0.776820 P\n0.744896 0.420808 0.276820 P\n0.244896 0.579192 0.223180 P\n0.059764 0.923078 0.707234 P\n0.559764 0.076922 0.792766 P\n0.440236 0.923078 0.207234 P\n0.940236 0.076922 0.292766 P\n0.131079 0.279732 0.898927 H\n0.631079 0.720268 0.601073 H\n0.868921 0.720268 0.101073 H\n0.368921 0.279732 0.398927 H\n0.956194 0.856651 0.153435 H\n0.456194 0.143349 0.346565 H\n0.043806 0.143349 0.846565 H\n0.543806 0.856651 0.653435 H\n0.997574 0.829592 0.990876 H\n0.497574 0.170408 0.509124 H\n0.002426 0.170408 0.009124 H\n0.416869 0.392924 0.000103 H\n0.816744 0.891065 0.026421 H\n0.316744 0.108935 0.473579 H\n0.183256 0.108935 0.973579 H\n0.683256 0.891065 0.526421 H\n0.583131 0.607076 0.999897 H\n0.916869 0.607076 0.499897 H\n0.083131 0.392924 0.500103 H\n0.502426 0.829592 0.490876 H\n0.590097 0.824098 0.566706 N\n0.909903 0.824098 0.066706 N\n0.409903 0.175902 0.433294 N\n0.090097 0.175902 0.933294 N\n0.920592 0.809085 0.720739 O\n0.778124 0.363494 0.935226 O\n0.721876 0.363494 0.435226 O\n0.221876 0.636506 0.064774 O\n0.952421 0.688818 0.535850 O\n0.452421 0.311182 0.964150 O\n0.047579 0.311182 0.464150 O\n0.547579 0.688818 0.035850 O\n0.482055 0.928878 0.802287 O\n0.982055 0.071122 0.697713 O\n0.517945 0.071122 0.197713 O\n0.017945 0.928878 0.302287 O\n0.579408 0.809085 0.220739 O\n0.079408 0.190915 0.279261 O\n0.420592 0.190915 0.779261 O\n0.278124 0.636506 0.564774 O\n0.423633 0.586170 0.264881 O\n0.923633 0.413830 0.235119 O\n0.576367 0.413830 0.735119 O\n0.076367 0.586170 0.764881 O\n0.210204 0.412179 0.261972 O\n0.710204 0.587821 0.238028 O\n0.349599 0.887908 0.348476 O\n0.289796 0.412179 0.761972 O\n0.135645 0.652978 0.309054 O\n0.364355 0.652978 0.809054 O\n0.864355 0.347022 0.690946 O\n0.635645 0.347022 0.190946 O\n0.336482 0.917147 0.079346 O\n0.836482 0.082853 0.420654 O\n0.663518 0.082853 0.920654 O\n0.163518 0.917147 0.579346 O\n0.150401 0.887908 0.848476 O\n0.650401 0.112092 0.651524 O\n0.849599 0.112092 0.151524 O\n0.789796 0.587821 0.738028 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
"V",
"B",
"P",
"H",
"N",
"O"
],
"chemical_system": "B-H-N-O-P-V",
"density": 2.481711383610995,
"density_atomic": 0.09902980969208154,
"volume": 767.4456836412257,
"volume_molar": 6.0811393849235404,
"formula_full": "V4 B4 P8 H20 N4 O36",
"formula_reduced": "VBP2H5NO9",
"formula_anonymous": "ABCD2E5F9",
"energy": -543.1214596699999,
"energy_per_atom": -7.146334995657893,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.14545967,
"band_gap": 1.7666000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0012399,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.299000Z",
"spacegroup": 14
}
]
}