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{
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"results": [
{
"id": "mp-768634",
"created_at": "2022-09-04T14:42:50.656834Z",
"structure_string": "Li6 Cr8 O16\n1.0\n-0.007973 3.089249 -5.017939\n-8.668222 -5.703612 -0.036749\n-1.708461 5.668623 0.000079\nLi Cr O\n6 8 16\ndirect\n0.001045 0.999916 0.499440 Li\n0.498987 0.500085 0.000478 Li\n0.498727 0.000260 0.501502 Li\n0.001272 0.499723 0.998454 Li\n0.498766 0.000285 0.999995 Li\n0.001199 0.499712 0.499996 Li\n0.749978 0.250006 0.750034 Cr\n0.250007 0.750003 0.249998 Cr\n0.749996 0.750033 0.250027 Cr\n0.750002 0.749977 0.750003 Cr\n0.750095 0.250011 0.249925 Cr\n0.249959 0.250002 0.749966 Cr\n0.249938 0.250005 0.249991 Cr\n0.250023 0.750018 0.749977 Cr\n0.120814 0.362175 0.120667 O\n0.622118 0.862186 0.619991 O\n0.379182 0.137830 0.379359 O\n0.877818 0.637811 0.880029 O\n0.626660 0.357555 0.103899 O\n0.127117 0.858154 0.605699 O\n0.626601 0.357543 0.626970 O\n0.127111 0.858079 0.125453 O\n0.107054 0.357179 0.625041 O\n0.603585 0.856774 0.126647 O\n0.393031 0.142800 0.874899 O\n0.896334 0.643223 0.373505 O\n0.873434 0.142419 0.873027 O\n0.372760 0.641896 0.374651 O\n0.873501 0.142431 0.395923 O\n0.372883 0.641912 0.894454 O\n",
"nsites": 30,
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"elements": [
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"O"
],
"chemical_system": "Cr-Li-O",
"density": 4.007917770877238,
"density_atomic": 0.10146890036284403,
"volume": 295.65709190424445,
"volume_molar": 5.934962080465388,
"formula_full": "Li6 Cr8 O16",
"formula_reduced": "Li3Cr4O8",
"formula_anonymous": "A3B4C8",
"energy": -237.31788814,
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"updated_at": "2021-11-28T01:35:53.252000Z",
"spacegroup": 166
},
{
"id": "mp-1982",
"created_at": "2022-09-04T14:42:50.568479Z",
"structure_string": "Al42 Pt16\n1.0\n-6.524115 6.524115 5.382609\n6.524115 -6.524115 5.382609\n6.524115 6.524115 -5.382609\nAl Pt\n42 16\ndirect\n0.500000 0.500000 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.189418 0.046628 0.036667 Al\n0.296628 0.759961 0.357209 Al\n0.402752 0.939418 0.642791 Al\n0.009961 0.152752 0.963333 Al\n0.060582 0.703372 0.463333 Al\n0.953372 0.990039 0.142791 Al\n0.847248 0.810582 0.857209 Al\n0.240039 0.597248 0.536667 Al\n0.140372 0.303649 0.340469 Al\n0.553649 0.713180 0.663277 Al\n0.049903 0.890372 0.336723 Al\n0.963180 0.799903 0.659531 Al\n0.109628 0.446351 0.159531 Al\n0.696351 0.036820 0.836723 Al\n0.200097 0.859628 0.163277 Al\n0.286820 0.950097 0.840469 Al\n0.265196 0.255732 0.572025 Al\n0.505732 0.433707 0.490536 Al\n0.943171 0.015196 0.509464 Al\n0.683707 0.693171 0.427975 Al\n0.984804 0.494268 0.927975 Al\n0.744268 0.316293 0.009464 Al\n0.306829 0.734804 0.990536 Al\n0.566293 0.056829 0.072025 Al\n0.489160 0.261195 0.791373 Al\n0.511195 0.219822 0.272035 Al\n0.947787 0.239160 0.727965 Al\n0.469822 0.697787 0.208627 Al\n0.760840 0.488805 0.708627 Al\n0.738805 0.530178 0.227965 Al\n0.302213 0.510840 0.772035 Al\n0.780178 0.052213 0.291373 Al\n0.202702 0.180318 0.837811 Al\n0.430318 0.092506 0.477616 Al\n0.614890 0.952702 0.522384 Al\n0.342506 0.364890 0.162189 Al\n0.047298 0.569682 0.662189 Al\n0.819682 0.657494 0.022384 Al\n0.635110 0.797298 0.977616 Al\n0.907494 0.385110 0.337811 Al\n0.035085 0.311667 0.537619 Pt\n0.561667 0.524048 0.776582 Pt\n0.747466 0.785085 0.223418 Pt\n0.774048 0.497466 0.462381 Pt\n0.214915 0.438333 0.962381 Pt\n0.688333 0.225952 0.723418 Pt\n0.502534 0.964915 0.276582 Pt\n0.475952 0.252534 0.037619 Pt\n0.993489 0.609900 0.186778 Pt\n0.859900 0.173122 0.116410 Pt\n0.056712 0.743489 0.883590 Pt\n0.423122 0.806712 0.813222 Pt\n0.256511 0.140100 0.313222 Pt\n0.390100 0.576878 0.383590 Pt\n0.193288 0.006511 0.616410 Pt\n0.826878 0.943288 0.686778 Pt\n",
"nsites": 58,
"nelements": 2,
"elements": [
"Al",
"Pt"
],
"chemical_system": "Al-Pt",
"density": 7.709187174488175,
"density_atomic": 0.06328954210517408,
"volume": 916.4231256977029,
"volume_molar": 9.515222514949553,
"formula_full": "Al42 Pt16",
"formula_reduced": "Al21Pt8",
"formula_anonymous": "A8B21",
"energy": -298.33182143,
"energy_per_atom": -5.143652093620689,
"energy_above_hull": null,
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"energy_uncorrected": -298.33182143,
"band_gap": 0.0,
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"total_magnetization": 6.96e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.507000Z",
"spacegroup": 88
},
{
"id": "mp-1228289",
"created_at": "2022-09-04T14:42:50.571536Z",
"structure_string": "Ba4 Nd4 Ti3 Mn1 Cu4 O22\n1.0\n3.929529 3.929529 0.000000\n-3.929529 3.929529 0.000000\n0.000000 0.000000 15.978147\nBa Nd Ti Mn Cu O\n4 4 3 1 4 22\ndirect\n0.500000 0.000000 0.764084 Ba\n0.000000 0.500000 0.764084 Ba\n0.500000 0.000000 0.233604 Ba\n0.000000 0.500000 0.233604 Ba\n0.500000 0.000000 0.999538 Nd\n0.000000 0.500000 0.999538 Nd\n0.500000 0.000000 0.501577 Nd\n0.000000 0.500000 0.501577 Nd\n0.500000 0.500000 0.626058 Ti\n0.000000 0.000000 0.374804 Ti\n0.500000 0.500000 0.374537 Ti\n0.000000 0.000000 0.623143 Mn\n0.000000 0.000000 0.890708 Cu\n0.500000 0.500000 0.892071 Cu\n0.000000 0.000000 0.107428 Cu\n0.500000 0.500000 0.107649 Cu\n0.249966 0.249966 0.903898 O\n0.750034 0.750034 0.903898 O\n0.249966 0.750034 0.903898 O\n0.750034 0.249966 0.903898 O\n0.249886 0.249886 0.096353 O\n0.750114 0.750114 0.096353 O\n0.249886 0.750114 0.096353 O\n0.750114 0.249886 0.096353 O\n0.000000 0.000000 0.740352 O\n0.500000 0.500000 0.741654 O\n0.000000 0.000000 0.259100 O\n0.500000 0.500000 0.258295 O\n0.247358 0.247358 0.612288 O\n0.752642 0.752642 0.612288 O\n0.247358 0.752642 0.612288 O\n0.752642 0.247358 0.612288 O\n0.250044 0.250044 0.388230 O\n0.749956 0.749956 0.388230 O\n0.250044 0.749956 0.388230 O\n0.749956 0.250044 0.388230 O\n0.000000 0.000000 0.502138 O\n0.500000 0.500000 0.501377 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Ba",
"Nd",
"Ti",
"Mn",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Mn-Nd-O-Ti",
"density": 6.498165726161966,
"density_atomic": 0.07700983486673779,
"volume": 493.4434681720506,
"volume_molar": 7.819963216933338,
"formula_full": "Ba4 Nd4 Ti3 Mn1 Cu4 O22",
"formula_reduced": "Ba4Nd4Ti3Mn(Cu2O11)2",
"formula_anonymous": "AB3C4D4E4F22",
"energy": -294.59505456,
"energy_per_atom": -7.7525014357894735,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:08.970000Z",
"spacegroup": 99
},
{
"id": "mp-759772",
"created_at": "2022-09-04T14:42:50.579689Z",
"structure_string": "Sr8 V4 C4 O12 F20\n1.0\n8.961467 0.000000 0.000000\n0.000000 5.619305 0.000000\n0.000000 3.608122 13.458191\nSr V C O F\n8 4 4 12 20\ndirect\n0.892956 0.693194 0.094967 Sr\n0.356869 0.692077 0.086615 Sr\n0.856869 0.307923 0.413385 Sr\n0.392956 0.306806 0.405033 Sr\n0.607044 0.693194 0.594967 Sr\n0.143131 0.692077 0.586615 Sr\n0.643131 0.307923 0.913385 Sr\n0.107044 0.306806 0.905033 Sr\n0.871886 0.197507 0.670141 V\n0.371886 0.802493 0.829859 V\n0.628114 0.197507 0.170141 V\n0.128114 0.802493 0.329859 V\n0.375842 0.182198 0.636313 C\n0.875842 0.817802 0.863687 C\n0.124158 0.182198 0.136313 C\n0.624158 0.817802 0.363687 C\n0.379841 0.412145 0.583338 O\n0.370571 0.138546 0.731605 O\n0.877265 0.992143 0.909766 O\n0.120159 0.412145 0.083338 O\n0.377265 0.007857 0.590234 O\n0.870571 0.861454 0.768395 O\n0.129429 0.138546 0.231605 O\n0.622735 0.992143 0.409766 O\n0.879841 0.587855 0.916662 O\n0.122735 0.007857 0.090234 O\n0.629429 0.861454 0.268395 O\n0.620159 0.587855 0.416662 O\n0.962068 0.670118 0.271440 F\n0.283160 0.665402 0.263480 F\n0.128819 0.469563 0.434910 F\n0.628820 0.530437 0.065090 F\n0.512586 0.921796 0.914195 F\n0.717619 0.103293 0.585671 F\n0.783160 0.334598 0.236520 F\n0.462068 0.329882 0.228560 F\n0.217619 0.896707 0.914329 F\n0.012586 0.078204 0.585805 F\n0.987414 0.921796 0.414195 F\n0.782381 0.103293 0.085671 F\n0.537932 0.670118 0.771440 F\n0.216840 0.665402 0.763480 F\n0.282381 0.896707 0.414329 F\n0.487414 0.078204 0.085805 F\n0.371181 0.469563 0.934910 F\n0.871181 0.530437 0.565090 F\n0.716840 0.334598 0.736520 F\n0.037932 0.329882 0.728560 F\n",
"nsites": 48,
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"elements": [
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"V",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-Sr-V",
"density": 3.735885392529294,
"density_atomic": 0.0708260195448704,
"volume": 677.7170354687314,
"volume_molar": 8.50272371467211,
"formula_full": "Sr8 V4 C4 O12 F20",
"formula_reduced": "Sr2VCO3F5",
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"energy": -341.8018078,
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"updated_at": "2021-11-28T01:35:51.946000Z",
"spacegroup": 14
},
{
"id": "mp-1073326",
"created_at": "2022-09-04T14:42:50.595517Z",
"structure_string": "Mg8 Si16\n1.0\n5.675003 0.000000 0.000000\n-1.697413 7.518727 0.000000\n-1.478884 -1.157727 9.811995\nMg Si\n8 16\ndirect\n0.792672 0.424612 0.860777 Mg\n0.207328 0.575388 0.139223 Mg\n0.221773 0.932273 0.490742 Mg\n0.409013 0.263298 0.327141 Mg\n0.235857 0.362775 0.633012 Mg\n0.764143 0.637225 0.366988 Mg\n0.590987 0.736702 0.672859 Mg\n0.778227 0.067727 0.509258 Mg\n0.660597 0.970580 0.938017 Si\n0.954588 0.334396 0.339462 Si\n0.289317 0.599697 0.418401 Si\n0.647062 0.376509 0.116454 Si\n0.542894 0.085646 0.728183 Si\n0.740052 0.697731 0.065472 Si\n0.352938 0.623491 0.883546 Si\n0.974642 0.193316 0.094308 Si\n0.045412 0.665604 0.660538 Si\n0.259948 0.302269 0.934528 Si\n0.025358 0.806684 0.905692 Si\n0.457106 0.914354 0.271817 Si\n0.114275 0.051701 0.747396 Si\n0.710683 0.400303 0.581599 Si\n0.885725 0.948299 0.252604 Si\n0.339403 0.029420 0.061983 Si\n",
"nsites": 24,
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"volume": 418.6660353909566,
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"formula_full": "Mg8 Si16",
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"energy": -94.37391055,
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"updated_at": "2021-11-28T01:35:50.386000Z",
"spacegroup": 2
},
{
"id": "mp-1221011",
"created_at": "2022-09-04T14:42:50.614077Z",
"structure_string": "Na1 Mg4 Ag3 As4\n1.0\n-3.491863 -3.491863 0.000000\n0.000000 0.000000 -5.461705\n6.917345 -6.917345 0.000000\nNa Mg Ag As\n1 4 3 4\ndirect\n0.000000 0.212263 0.750000 Na\n0.000000 0.985208 0.465748 Mg\n0.500000 0.507327 0.750000 Mg\n0.000000 0.985208 0.034252 Mg\n0.500000 0.510328 0.250000 Mg\n0.500000 0.755029 0.995524 Ag\n0.000000 0.293136 0.250000 Ag\n0.500000 0.755029 0.504476 Ag\n0.000000 0.493294 0.001119 As\n0.500000 0.006716 0.250000 As\n0.000000 0.493294 0.498881 As\n0.500000 0.003167 0.750000 As\n",
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"elements": [
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"Mg",
"Ag",
"As"
],
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"density": 4.679243569155326,
"density_atomic": 0.04548062021908269,
"volume": 263.8486445918136,
"volume_molar": 13.241113975559287,
"formula_full": "Na1 Mg4 Ag3 As4",
"formula_reduced": "NaMg4Ag3As4",
"formula_anonymous": "AB3C4D4",
"energy": -36.8177814,
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"updated_at": "2021-11-28T01:35:51.023000Z",
"spacegroup": 25
},
{
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}