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{
"id": "mp-1177594",
"created_at": "2022-09-04T14:45:10.455783Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.090374 0.000000 0.000000\n0.000000 10.464244 0.000000\n0.000000 0.013108 14.301449\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.749354 0.001486 0.667058 Li\n0.250310 0.001112 0.999681 Li\n0.749690 0.001112 0.999681 Li\n0.250372 0.001448 0.333333 Li\n0.749628 0.001448 0.333333 Li\n0.250646 0.001486 0.667058 Li\n0.250556 0.498764 0.500579 Li\n0.749444 0.498764 0.500579 Li\n0.250532 0.498544 0.166989 Li\n0.749468 0.498544 0.166989 Li\n0.250960 0.498880 0.832974 Li\n0.749040 0.498880 0.832974 Li\n0.500000 0.781289 0.160036 Mn\n0.000000 0.718590 0.660210 Mn\n0.000000 0.719595 0.993066 Mn\n0.000000 0.719193 0.326987 Mn\n0.500000 0.781331 0.492837 Fe\n0.500000 0.781485 0.825420 Fe\n0.500000 0.279876 0.007876 Fe\n0.500000 0.279794 0.341716 Fe\n0.500000 0.276987 0.674031 Co\n0.000000 0.222024 0.840009 Co\n0.000000 0.218884 0.506482 Co\n0.000000 0.218519 0.172787 Co\n0.000000 0.908939 0.806459 P\n0.000000 0.909547 0.139014 P\n0.000000 0.908701 0.473364 P\n0.500000 0.591824 0.305973 P\n0.500000 0.592500 0.638378 P\n0.500000 0.592419 0.970896 P\n0.000000 0.403455 0.361107 P\n0.000000 0.403567 0.027734 P\n0.000000 0.403024 0.694209 P\n0.500000 0.095331 0.860427 P\n0.500000 0.096614 0.194288 P\n0.500000 0.096092 0.527615 P\n0.500000 0.959676 0.237063 O\n0.500000 0.958697 0.569429 O\n0.500000 0.957622 0.902001 O\n0.000000 0.906253 0.580594 O\n0.000000 0.906078 0.913906 O\n0.000000 0.905819 0.246351 O\n0.201690 0.838828 0.094357 O\n0.798310 0.838828 0.094357 O\n0.202883 0.837339 0.429488 O\n0.797117 0.837339 0.429488 O\n0.202774 0.837052 0.762802 O\n0.797226 0.837052 0.762802 O\n0.701456 0.663115 0.592875 O\n0.298544 0.663115 0.592875 O\n0.702238 0.662166 0.260894 O\n0.297762 0.662166 0.260894 O\n0.701854 0.663233 0.926186 O\n0.298146 0.663233 0.926186 O\n0.500000 0.595702 0.413259 O\n0.500000 0.595165 0.078531 O\n0.500000 0.596946 0.745951 O\n0.000000 0.540402 0.403008 O\n0.000000 0.540651 0.069517 O\n0.000000 0.540246 0.736291 O\n0.500000 0.454549 0.264710 O\n0.500000 0.454800 0.930499 O\n0.500000 0.453936 0.599036 O\n0.000000 0.401636 0.253338 O\n0.000000 0.401317 0.920055 O\n0.000000 0.401470 0.586590 O\n0.202262 0.332620 0.072303 O\n0.202143 0.332438 0.405716 O\n0.203530 0.332274 0.738362 O\n0.796470 0.332274 0.738362 O\n0.797738 0.332620 0.072303 O\n0.797857 0.332438 0.405716 O\n0.704200 0.165397 0.904259 O\n0.295800 0.165397 0.904259 O\n0.704296 0.167048 0.238082 O\n0.703280 0.167651 0.571823 O\n0.295704 0.167048 0.238082 O\n0.296720 0.167651 0.571823 O\n0.500000 0.098308 0.752618 O\n0.500000 0.096657 0.420058 O\n0.500000 0.096363 0.086661 O\n0.000000 0.045866 0.764640 O\n0.000000 0.047422 0.098062 O\n0.000000 0.046053 0.431377 O\n",
"nsites": 84,
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"elements": [
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"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.464855412752523,
"density_atomic": 0.09216105206779897,
"volume": 911.4479285480028,
"volume_molar": 6.534366334674399,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -633.8447425300001,
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"updated_at": "2021-11-28T01:36:48.731000Z",
"spacegroup": 6
},
{
"id": "mp-1080188",
"created_at": "2022-09-04T14:45:09.894387Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n1.691014 -2.928923 0.000000\n1.691014 2.928923 0.000000\n0.000000 0.000000 38.589398\nTe Mo W Se\n2 2 2 6\ndirect\n0.333333 0.666667 0.706509 Te\n0.333333 0.666667 0.608574 Te\n0.333333 0.666667 0.093927 Mo\n0.333333 0.666667 0.469625 Mo\n0.666667 0.333333 0.281808 W\n0.666667 0.333333 0.657537 W\n0.333333 0.666667 0.324806 Se\n0.666667 0.333333 0.051052 Se\n0.666667 0.333333 0.426783 Se\n0.666667 0.333333 0.136807 Se\n0.666667 0.333333 0.512530 Se\n0.333333 0.666667 0.238789 Se\n",
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"elements": [
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"W",
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],
"chemical_system": "Mo-Se-Te-W",
"density": 5.597409809390697,
"density_atomic": 0.031392658034213934,
"volume": 382.2549841724633,
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"formula_full": "Te2 Mo2 W2 Se6",
"formula_reduced": "TeMoWSe3",
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"updated_at": "2021-11-28T01:36:53.473000Z",
"spacegroup": 156
},
{
"id": "mp-1229291",
"created_at": "2022-09-04T14:45:11.422695Z",
"structure_string": "Ag2 Sb6 Pb2 S12\n1.0\n0.000000 0.000000 5.108727\n9.353516 6.027826 0.000000\n-10.146265 7.021851 0.000000\nAg Sb Pb S\n2 6 2 12\ndirect\n0.337693 0.988798 0.271267 Ag\n0.662307 0.488798 0.771267 Ag\n0.748577 0.705073 0.096770 Sb\n0.805221 0.810532 0.409769 Sb\n0.386254 0.490864 0.213442 Sb\n0.613746 0.990864 0.713442 Sb\n0.194779 0.310532 0.909769 Sb\n0.251423 0.205073 0.596770 Sb\n0.836837 0.205893 0.229566 Pb\n0.163163 0.705893 0.729566 Pb\n0.322094 0.331388 0.301007 S\n0.677906 0.831388 0.801007 S\n0.135397 0.743470 0.242849 S\n0.864603 0.243470 0.742849 S\n0.311068 0.085142 0.884740 S\n0.336139 0.428898 0.616507 S\n0.663861 0.928898 0.116507 S\n0.688932 0.585142 0.384740 S\n0.884547 0.348945 0.068582 S\n0.115453 0.848945 0.568582 S\n0.997895 0.610997 0.915501 S\n0.002105 0.110997 0.415501 S\n",
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"chemical_system": "Ag-Pb-S-Sb",
"density": 4.472989334701416,
"density_atomic": 0.03395138260356367,
"volume": 647.9853930216907,
"volume_molar": 17.737542032729742,
"formula_full": "Ag2 Sb6 Pb2 S12",
"formula_reduced": "AgSb3PbS6",
"formula_anonymous": "ABC3D6",
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"updated_at": "2021-11-28T01:36:47.457000Z",
"spacegroup": 7
},
{
"id": "mp-1208701",
"created_at": "2022-09-04T14:45:17.110428Z",
"structure_string": "Sr12 Lu8 O48\n1.0\n-7.261080 7.261080 7.261080\n7.261080 -7.261080 7.261080\n7.261080 7.261080 -7.261080\nSr Lu O\n12 8 48\ndirect\n0.250000 0.375000 0.125000 Sr\n0.750000 0.625000 0.875000 Sr\n0.750000 0.125000 0.375000 Sr\n0.125000 0.250000 0.375000 Sr\n0.375000 0.750000 0.125000 Sr\n0.250000 0.875000 0.625000 Sr\n0.875000 0.750000 0.625000 Sr\n0.625000 0.250000 0.875000 Sr\n0.375000 0.125000 0.250000 Sr\n0.625000 0.875000 0.750000 Sr\n0.125000 0.375000 0.750000 Sr\n0.875000 0.625000 0.250000 Sr\n0.000000 0.000000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.500000 Lu\n0.500000 0.000000 0.000000 Lu\n0.500000 0.500000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.435999 0.369268 0.299845 O\n0.564001 0.630732 0.700155 O\n0.569423 0.136153 0.200155 O\n0.930577 0.130732 0.566730 O\n0.299845 0.435999 0.369268 O\n0.363847 0.930577 0.299845 O\n0.430577 0.863847 0.799845 O\n0.069423 0.869268 0.433270 O\n0.700155 0.564001 0.630732 O\n0.636153 0.069423 0.700155 O\n0.064001 0.363847 0.933270 O\n0.200155 0.569423 0.136153 O\n0.130732 0.064001 0.200155 O\n0.935999 0.636153 0.066730 O\n0.799845 0.430577 0.863847 O\n0.869268 0.935999 0.799845 O\n0.566730 0.930577 0.130732 O\n0.136153 0.435999 0.566730 O\n0.433270 0.069423 0.869268 O\n0.863847 0.564001 0.433270 O\n0.933270 0.064001 0.363847 O\n0.369268 0.569423 0.933270 O\n0.066730 0.935999 0.636153 O\n0.630732 0.430577 0.066730 O\n0.369268 0.299845 0.435999 O\n0.569423 0.933270 0.369268 O\n0.630732 0.700155 0.564001 O\n0.430577 0.066730 0.630732 O\n0.130732 0.566730 0.930577 O\n0.064001 0.200155 0.130732 O\n0.869268 0.433270 0.069423 O\n0.935999 0.799845 0.869268 O\n0.363847 0.933270 0.064001 O\n0.930577 0.299845 0.363847 O\n0.636153 0.066730 0.935999 O\n0.069423 0.700155 0.636153 O\n0.136153 0.200155 0.569423 O\n0.435999 0.566730 0.136153 O\n0.863847 0.799845 0.430577 O\n0.564001 0.433270 0.863847 O\n0.299845 0.363847 0.930577 O\n0.700155 0.636153 0.069423 O\n0.200155 0.130732 0.064001 O\n0.799845 0.869268 0.935999 O\n0.933270 0.369268 0.569423 O\n0.066730 0.630732 0.430577 O\n0.566730 0.136153 0.435999 O\n0.433270 0.863847 0.564001 O\n",
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],
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"density": 3.4908105267698923,
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"volume": 1531.3118961178068,
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"formula_full": "Sr12 Lu8 O48",
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"formula_anonymous": "A2B3C12",
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"updated_at": "2021-11-28T01:36:58.142000Z",
"spacegroup": 230
},
{
"id": "mp-756034",
"created_at": "2022-09-04T14:45:08.793345Z",
"structure_string": "Na1 Sm1 O2\n1.0\n5.706594 -1.766625 0.000000\n5.706594 1.766625 0.000000\n5.159689 0.000000 3.010612\nNa Sm O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Sm\n0.761869 0.761869 0.761869 O\n0.238131 0.238131 0.238131 O\n",
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"volume": 60.7024376318343,
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"formula_full": "Na1 Sm1 O2",
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{
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"created_at": "2022-09-04T14:47:12.552920Z",
"structure_string": "Li4 H8 N4\n1.0\n3.661257 0.000000 0.000000\n0.000000 3.757186 0.000000\n0.000000 0.067966 8.598198\nLi H N\n4 8 4\ndirect\n0.754616 0.247111 0.493317 Li\n0.254616 0.752889 0.006683 Li\n0.245384 0.752889 0.506683 Li\n0.745384 0.247111 0.993317 Li\n0.394883 0.119210 0.207576 H\n0.894883 0.880790 0.292424 H\n0.605117 0.880790 0.792424 H\n0.105117 0.119210 0.707576 H\n0.570395 0.609414 0.305384 H\n0.070395 0.390586 0.194616 H\n0.429605 0.390586 0.694616 H\n0.929605 0.609414 0.805384 H\n0.756132 0.750029 0.877496 N\n0.256132 0.249971 0.622504 N\n0.243868 0.249971 0.122504 N\n0.743868 0.750029 0.377496 N\n",
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"volume": 118.27701411367306,
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"formula_full": "Li4 H8 N4",
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{
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"energy_uncorrected": -299.90293735,
"band_gap": 0.2957000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0043901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.445000Z",
"spacegroup": 14
},
{
"id": "mp-16930",
"created_at": "2022-09-04T14:45:17.032067Z",
"structure_string": "Na12 Ge4 Te12\n1.0\n13.072190 0.000000 0.000000\n0.000000 8.913362 0.000000\n0.000000 4.503323 7.873412\nNa Ge Te\n12 4 12\ndirect\n0.347535 0.006009 0.476751 Na\n0.847535 0.993991 0.023249 Na\n0.652465 0.993991 0.523249 Na\n0.152465 0.006009 0.976751 Na\n0.942723 0.770343 0.529245 Na\n0.442723 0.229657 0.970755 Na\n0.057277 0.229657 0.470755 Na\n0.557277 0.770343 0.029245 Na\n0.230912 0.528296 0.730351 Na\n0.730912 0.471704 0.769649 Na\n0.769088 0.471704 0.269649 Na\n0.269088 0.528296 0.230351 Na\n0.989995 0.653639 0.965102 Ge\n0.489995 0.346361 0.534898 Ge\n0.010005 0.346361 0.034898 Ge\n0.510005 0.653639 0.465102 Ge\n0.801681 0.751223 0.864805 Te\n0.301681 0.248777 0.635195 Te\n0.198319 0.248777 0.135195 Te\n0.698319 0.751223 0.364805 Te\n0.028732 0.657727 0.245308 Te\n0.528732 0.342273 0.254692 Te\n0.971268 0.342273 0.754692 Te\n0.471268 0.657727 0.745308 Te\n0.123737 0.842296 0.731312 Te\n0.623737 0.157704 0.768688 Te\n0.876263 0.157704 0.268688 Te\n0.376263 0.842296 0.231312 Te\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Ge",
"Te"
],
"chemical_system": "Ge-Na-Te",
"density": 3.7968776779652145,
"density_atomic": 0.030521449646085618,
"volume": 917.3876183692672,
"volume_molar": 19.730847747503176,
"formula_full": "Na12 Ge4 Te12",
"formula_reduced": "Na3GeTe3",
"formula_anonymous": "AB3C3",
"energy": -95.42570508,
"energy_per_atom": -3.4080608957142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.36170508,
"band_gap": 1.1873,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022596,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.271000Z",
"spacegroup": 14
}
]
}