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{
"id": "mp-1245650",
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{
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"formula_full": "Ca4 Co4 As8 O28",
"formula_reduced": "CaCoAs2O7",
"formula_anonymous": "ABC2D7",
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{
"id": "mp-1209874",
"created_at": "2022-09-04T14:42:29.427002Z",
"structure_string": "Nd3 Co6 Sn5\n1.0\n-2.179133 4.919252 6.266923\n2.179133 -4.919252 6.266923\n2.179133 4.919252 -6.266923\nNd Co Sn\n3 6 5\ndirect\n0.000000 0.000000 0.000000 Nd\n0.316673 0.316673 0.000000 Nd\n0.683327 0.683327 0.000000 Nd\n0.700164 0.500000 0.200164 Co\n0.299836 0.500000 0.799836 Co\n0.381202 0.106654 0.274547 Co\n0.618798 0.893346 0.725453 Co\n0.832107 0.106654 0.725453 Co\n0.167893 0.893346 0.274547 Co\n0.662432 0.324293 0.338139 Sn\n0.337568 0.675707 0.661861 Sn\n0.986154 0.324293 0.661861 Sn\n0.013846 0.675707 0.338139 Sn\n0.500000 0.000000 0.500000 Sn\n",
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"density": 8.52691117420036,
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"volume": 268.7182474410136,
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"formula_full": "Nd3 Co6 Sn5",
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{
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"structure_string": "Pa1 Si1 Tc2\n1.0\n0.000000 3.236163 3.236163\n3.236163 0.000000 3.236163\n3.236163 3.236163 0.000000\nPa Si Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pa\n0.500000 0.500000 0.500000 Si\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n",
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"spacegroup": 225
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{
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"created_at": "2022-09-04T14:42:29.584633Z",
"structure_string": "Nd1 B4\n1.0\n-1.806411 2.820433 3.310011\n1.806411 -2.820433 3.310011\n1.806411 2.820433 -3.310011\nNd B\n1 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.519720 0.371747 0.147973 B\n0.223774 0.371747 0.852027 B\n0.480280 0.628253 0.852027 B\n0.776226 0.628253 0.147973 B\n",
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{
"id": "mp-973869",
"created_at": "2022-09-04T14:42:39.351426Z",
"structure_string": "La1 Cd1 O3\n1.0\n4.180291 0.000000 0.000000\n0.000000 4.180291 0.000000\n0.000000 0.000000 4.180291\nLa Cd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "La1 Cd1 O3",
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{
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"structure_string": "K8 S20\n1.0\n6.816829 0.000000 0.000000\n0.000000 8.732307 0.000000\n0.000000 0.000000 14.529781\nK S\n8 20\ndirect\n0.873440 0.666598 0.893177 K\n0.051869 0.968517 0.306039 K\n0.448131 0.031483 0.806039 K\n0.626560 0.333402 0.393177 K\n0.948131 0.468517 0.193961 K\n0.373440 0.833402 0.106823 K\n0.126560 0.166598 0.606823 K\n0.551869 0.531483 0.693961 K\n0.883913 0.644574 0.397009 S\n0.145169 0.551166 0.429580 S\n0.616087 0.355426 0.897009 S\n0.116087 0.144574 0.102991 S\n0.915164 0.983727 0.780445 S\n0.151677 0.327720 0.391958 S\n0.383913 0.855426 0.602991 S\n0.354831 0.448834 0.929580 S\n0.121173 0.335732 0.824657 S\n0.651677 0.172280 0.608042 S\n0.621173 0.164268 0.175343 S\n0.084836 0.483727 0.719555 S\n0.415164 0.516273 0.219555 S\n0.378827 0.664268 0.324657 S\n0.584836 0.016273 0.280445 S\n0.348323 0.672280 0.891958 S\n0.645169 0.948834 0.570420 S\n0.878827 0.835732 0.675343 S\n0.848323 0.827720 0.108042 S\n0.854831 0.051166 0.070420 S\n",
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{
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"structure_string": "Li8 Mo6 O16\n1.0\n10.961455 -2.915249 0.000000\n10.961455 2.915249 0.000000\n10.186132 0.000000 4.989479\nLi Mo O\n8 6 16\ndirect\n0.245598 0.245598 0.245598 Li\n0.174203 0.174203 0.174203 Li\n0.825797 0.825797 0.825797 Li\n0.684985 0.684985 0.684985 Li\n0.754402 0.754402 0.754402 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.315015 0.315015 0.315015 Li\n0.714484 0.267886 0.267886 Mo\n0.732114 0.732114 0.285516 Mo\n0.267886 0.714484 0.267886 Mo\n0.285516 0.732114 0.732114 Mo\n0.732114 0.285516 0.732114 Mo\n0.267886 0.267886 0.714484 Mo\n0.621970 0.112656 0.112656 O\n0.619710 0.619710 0.128571 O\n0.887344 0.378030 0.887344 O\n0.112656 0.112656 0.621970 O\n0.884217 0.884217 0.884217 O\n0.380290 0.380290 0.871429 O\n0.128571 0.619710 0.619710 O\n0.380290 0.871429 0.380290 O\n0.628131 0.628131 0.628131 O\n0.115783 0.115783 0.115783 O\n0.887344 0.887344 0.378030 O\n0.871429 0.380290 0.380290 O\n0.378030 0.887344 0.887344 O\n0.112656 0.621970 0.112656 O\n0.371869 0.371869 0.371869 O\n0.619710 0.128571 0.619710 O\n",
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"formula_full": "Li8 Mo6 O16",
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{
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{
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"structure_string": "Sr6 Co4 W2 O18\n1.0\n-2.792326 3.974928 8.394092\n2.792326 -3.974928 8.394092\n2.792326 3.974928 -8.394092\nSr Co W O\n6 4 2 18\ndirect\n0.235009 0.500000 0.735009 Sr\n0.919516 0.160307 0.759209 Sr\n0.598902 0.839693 0.759209 Sr\n0.764991 0.500000 0.264991 Sr\n0.401098 0.160307 0.240791 Sr\n0.080484 0.839693 0.240791 Sr\n0.500000 0.000000 0.500000 Co\n0.161604 0.661604 0.500000 Co\n0.838396 0.338396 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.667952 0.667952 0.000000 W\n0.332048 0.332048 0.000000 W\n0.264334 0.000000 0.264334 O\n0.908440 0.665224 0.243216 O\n0.577992 0.334776 0.243216 O\n0.586273 0.339348 0.753075 O\n0.250014 0.004761 0.754747 O\n0.919936 0.676816 0.756880 O\n0.413727 0.166802 0.753075 O\n0.080064 0.836944 0.756880 O\n0.749986 0.504733 0.754747 O\n0.735666 0.000000 0.735666 O\n0.422008 0.665224 0.756784 O\n0.091560 0.334776 0.756784 O\n0.413727 0.660652 0.246925 O\n0.080064 0.323184 0.243120 O\n0.749986 0.995239 0.245253 O\n0.586273 0.833198 0.246925 O\n0.250014 0.495267 0.245253 O\n0.919936 0.163056 0.243120 O\n",
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{
"id": "mp-771704",
"created_at": "2022-09-04T14:42:29.452158Z",
"structure_string": "Li4 Cr6 Sb2 O16\n1.0\n-2.986647 5.162375 0.001643\n0.002774 0.004660 9.665740\n2.977414 5.157045 0.003370\nLi Cr Sb O\n4 6 2 16\ndirect\n0.333357 0.903974 0.333395 Li\n0.666657 0.403987 0.666747 Li\n0.000069 0.990722 0.999973 Li\n0.999928 0.490736 0.000052 Li\n0.171036 0.213835 0.657985 Cr\n0.830192 0.713974 0.340802 Cr\n0.340630 0.713985 0.830213 Cr\n0.659366 0.213955 0.170932 Cr\n0.169943 0.213998 0.170832 Cr\n0.829134 0.713893 0.829067 Cr\n0.333444 0.487824 0.333442 Sb\n0.666550 0.987835 0.666893 Sb\n0.334070 0.107110 0.332304 O\n0.665933 0.607154 0.666397 O\n0.999878 0.305805 0.999914 O\n0.000134 0.805830 0.999808 O\n0.668932 0.595140 0.165328 O\n0.165437 0.595132 0.165486 O\n0.834555 0.095108 0.330897 O\n0.165301 0.595260 0.669036 O\n0.834725 0.095242 0.834336 O\n0.331038 0.095114 0.834267 O\n0.481075 0.343069 0.037539 O\n0.481476 0.343924 0.482028 O\n0.036665 0.344061 0.481771 O\n0.963327 0.844104 0.518431 O\n0.518904 0.843108 0.518618 O\n0.518540 0.843960 0.963504 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Sb",
"O"
],
"chemical_system": "Cr-Li-O-Sb",
"density": 4.6853169112913955,
"density_atomic": 0.09413606450670495,
"volume": 297.4417949882074,
"volume_molar": 6.397272704735884,
"formula_full": "Li4 Cr6 Sb2 O16",
"formula_reduced": "Li2Cr3SbO8",
"formula_anonymous": "AB2C3D8",
"energy": -217.89866657,
"energy_per_atom": -7.782095234642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.91266657,
"band_gap": 1.9309000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.71e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.640000Z",
"spacegroup": 186
},
{
"id": "mp-1111013",
"created_at": "2022-09-04T14:42:29.455852Z",
"structure_string": "K1 Na2 Ga1 F6\n1.0\n0.000000 4.373142 4.373142\n4.373142 0.000000 4.373142\n4.373142 4.373142 0.000000\nK Na Ga F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Ga\n0.218909 0.218909 0.781091 F\n0.218909 0.781091 0.781091 F\n0.781091 0.781091 0.218909 F\n0.218909 0.781091 0.218909 F\n0.781091 0.218909 0.781091 F\n0.781091 0.218909 0.218909 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Ga",
"F"
],
"chemical_system": "F-Ga-K-Na",
"density": 2.6684157953421472,
"density_atomic": 0.05978459145296819,
"volume": 167.26717966897672,
"volume_molar": 10.073065004947882,
"formula_full": "K1 Na2 Ga1 F6",
"formula_reduced": "KNa2GaF6",
"formula_anonymous": "ABC2D6",
"energy": -47.01928767,
"energy_per_atom": -4.701928767,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.24728766999999,
"band_gap": 4.9498,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.028000Z",
"spacegroup": 225
}
]
}