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{
"id": "mp-756507",
"created_at": "2022-09-04T14:42:39.225285Z",
"structure_string": "Li2 Fe2 P2 H2 O10\n1.0\n5.166059 0.000000 0.000000\n-0.771308 5.370933 0.000000\n-2.368975 -2.430476 6.593237\nLi Fe P H O\n2 2 2 2 10\ndirect\n0.747610 0.397503 0.821800 Li\n0.252390 0.602497 0.178200 Li\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.677373 0.362544 0.233490 P\n0.322627 0.637456 0.766510 P\n0.356145 0.059857 0.336406 H\n0.643855 0.940143 0.663594 H\n0.841444 0.051743 0.725826 O\n0.729911 0.208471 0.382783 O\n0.308869 0.342476 0.660257 O\n0.369234 0.247242 0.073916 O\n0.886248 0.343029 0.120678 O\n0.113752 0.656971 0.879322 O\n0.630766 0.752758 0.926084 O\n0.691131 0.657524 0.339743 O\n0.270089 0.791529 0.617217 O\n0.158556 0.948257 0.274174 O\n",
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"volume": 182.93962467272172,
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"formula_full": "Li2 Fe2 P2 H2 O10",
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"updated_at": "2021-11-28T01:35:48.301000Z",
"spacegroup": 2
},
{
"id": "mp-31235",
"created_at": "2022-09-04T14:42:29.233329Z",
"structure_string": "Ba3 Na3 Bi3\n1.0\n4.370776 -7.570406 0.000000\n4.370776 7.570406 0.000000\n0.000000 0.000000 5.167900\nBa Na Bi\n3 3 3\ndirect\n0.417587 0.000000 0.000000 Ba\n0.582413 0.582413 0.000000 Ba\n0.000000 0.417587 0.000000 Ba\n0.760007 0.000000 0.500000 Na\n0.000000 0.760007 0.500000 Na\n0.239993 0.239993 0.500000 Na\n0.000000 0.000000 0.000000 Bi\n0.333333 0.666667 0.500000 Bi\n0.666667 0.333333 0.500000 Bi\n",
"nsites": 9,
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"elements": [
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"Na",
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],
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"density": 5.379284487686683,
"density_atomic": 0.026316049305728905,
"volume": 341.99662325608784,
"volume_molar": 22.883908941031674,
"formula_full": "Ba3 Na3 Bi3",
"formula_reduced": "BaNaBi",
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"energy": -28.25211491,
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"band_gap": 0.2355,
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"updated_at": "2021-11-28T01:35:51.772000Z",
"spacegroup": 189
},
{
"id": "mp-540145",
"created_at": "2022-09-04T14:42:29.236951Z",
"structure_string": "Fe2 P10 O30\n1.0\n13.806308 0.000000 0.000000\n0.000000 5.228615 0.000000\n0.000000 2.425210 8.800511\nFe P O\n2 10 30\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.860445 0.989914 0.535552 P\n0.639555 0.989914 0.535552 P\n0.925908 0.606544 0.818688 P\n0.574092 0.606544 0.818688 P\n0.250000 0.554519 0.998390 P\n0.750000 0.445481 0.001610 P\n0.425908 0.393456 0.181312 P\n0.074092 0.393456 0.181312 P\n0.360445 0.010086 0.464448 P\n0.139555 0.010086 0.464448 P\n0.979122 0.706467 0.939601 O\n0.520878 0.706467 0.939601 O\n0.750000 0.927152 0.507150 O\n0.870731 0.865624 0.718353 O\n0.629269 0.865624 0.718353 O\n0.250000 0.773116 0.851852 O\n0.920677 0.833870 0.452599 O\n0.579323 0.833870 0.452599 O\n0.376336 0.716796 0.497188 O\n0.123664 0.716796 0.497188 O\n0.981752 0.468964 0.721565 O\n0.518248 0.468964 0.721565 O\n0.837497 0.414245 0.891953 O\n0.662503 0.414245 0.891953 O\n0.750000 0.705299 0.044614 O\n0.250000 0.294701 0.955386 O\n0.337497 0.585755 0.108047 O\n0.162503 0.585755 0.108047 O\n0.481752 0.531036 0.278435 O\n0.018248 0.531036 0.278435 O\n0.876336 0.283204 0.502812 O\n0.623664 0.283204 0.502812 O\n0.420677 0.166130 0.547401 O\n0.079323 0.166130 0.547401 O\n0.750000 0.226884 0.148148 O\n0.370731 0.134376 0.281647 O\n0.129269 0.134376 0.281647 O\n0.250000 0.072848 0.492850 O\n0.479122 0.293533 0.060399 O\n0.020878 0.293533 0.060399 O\n",
"nsites": 42,
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"elements": [
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],
"chemical_system": "Fe-O-P",
"density": 2.3561295917193967,
"density_atomic": 0.06611152544740263,
"volume": 635.2901361112079,
"volume_molar": 9.109063388336317,
"formula_full": "Fe2 P10 O30",
"formula_reduced": "Fe(PO3)5",
"formula_anonymous": "AB5C15",
"energy": -315.43178413000004,
"energy_per_atom": -7.510280574523811,
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"updated_at": "2021-11-28T01:35:48.650000Z",
"spacegroup": 11
},
{
"id": "mp-1228858",
"created_at": "2022-09-04T14:42:44.354261Z",
"structure_string": "Al16 Si2 O28\n1.0\n2.966334 0.000000 0.000000\n0.000000 7.795709 0.000000\n0.000000 0.000000 23.307652\nAl Si O\n16 2 28\ndirect\n0.000000 0.255262 0.326032 Al\n0.000000 0.253800 0.668754 Al\n0.000000 0.744738 0.826032 Al\n0.000000 0.746200 0.168754 Al\n0.500000 0.482709 0.911054 Al\n0.500000 0.032592 0.090256 Al\n0.500000 0.517291 0.411054 Al\n0.500000 0.967408 0.590256 Al\n0.000000 0.252261 0.002861 Al\n0.000000 0.747739 0.502861 Al\n0.500000 0.585294 0.282215 Al\n0.500000 0.926041 0.715262 Al\n0.500000 0.414706 0.782215 Al\n0.500000 0.073959 0.215262 Al\n0.500000 0.590084 0.615579 Al\n0.500000 0.409916 0.115579 Al\n0.500000 0.891181 0.386234 Si\n0.500000 0.108819 0.886234 Si\n0.500000 0.702104 0.352843 O\n0.500000 0.802895 0.648689 O\n0.500000 0.297896 0.852843 O\n0.500000 0.197105 0.148689 O\n0.000000 0.470820 0.292759 O\n0.000000 0.044177 0.714469 O\n0.000000 0.529180 0.792759 O\n0.000000 0.955823 0.214469 O\n0.000000 0.437245 0.947417 O\n0.000000 0.058035 0.049987 O\n0.000000 0.562755 0.447417 O\n0.000000 0.941965 0.549987 O\n0.500000 0.328570 0.715284 O\n0.500000 0.176473 0.283298 O\n0.500000 0.671430 0.215284 O\n0.500000 0.823527 0.783298 O\n0.000000 0.476360 0.630192 O\n0.000000 0.988618 0.369119 O\n0.000000 0.523640 0.130192 O\n0.000000 0.011382 0.869119 O\n0.500000 0.341055 0.042144 O\n0.500000 0.148281 0.954185 O\n0.500000 0.658945 0.542144 O\n0.500000 0.851719 0.454185 O\n0.500000 0.319343 0.375989 O\n0.500000 0.164940 0.625378 O\n0.500000 0.680657 0.875989 O\n0.500000 0.835060 0.125378 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 2.883269513638193,
"density_atomic": 0.08534609161358757,
"volume": 538.9819162225883,
"volume_molar": 7.056141231710771,
"formula_full": "Al16 Si2 O28",
"formula_reduced": "Al8SiO14",
"formula_anonymous": "AB8C14",
"energy": -362.51209412,
"energy_per_atom": -7.880697698260869,
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"band_gap": 3.1761000000000004,
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"updated_at": "2021-11-28T01:35:49.851000Z",
"spacegroup": 26
},
{
"id": "mp-777357",
"created_at": "2022-09-04T14:42:29.130395Z",
"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n-5.248309 0.000000 0.000000\n0.193019 9.058389 0.000000\n-0.057502 -3.535210 -10.786338\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.850251 0.382130 0.163513 Li\n0.150459 0.117740 0.335460 Li\n0.349754 0.882607 0.164133 Li\n0.649986 0.617472 0.335615 Li\n0.348889 0.381641 0.664628 Li\n0.649260 0.117477 0.835773 Li\n0.849698 0.882600 0.664261 Li\n0.151195 0.616805 0.836277 Li\n0.332320 0.197575 0.115040 Mn\n0.832954 0.697370 0.117402 Mn\n0.666733 0.302437 0.382300 Mn\n0.834396 0.197003 0.616799 Mn\n0.167034 0.802621 0.382695 Mn\n0.333129 0.697724 0.617325 Mn\n0.667054 0.803369 0.882848 Mn\n0.164146 0.303988 0.881857 Fe\n0.830629 0.035160 0.131286 B\n0.330224 0.534808 0.130224 B\n0.169276 0.465001 0.368760 B\n0.330542 0.035686 0.631895 B\n0.669268 0.964965 0.368687 B\n0.830887 0.535094 0.631706 B\n0.671395 0.463437 0.870479 B\n0.168708 0.966224 0.868178 B\n0.089681 0.025499 0.148600 O\n0.713308 0.178704 0.162403 O\n0.180473 0.398838 0.084724 O\n0.589163 0.525011 0.148468 O\n0.819619 0.101131 0.413226 O\n0.285562 0.321300 0.337591 O\n0.214165 0.678918 0.162290 O\n0.680725 0.898722 0.086689 O\n0.910365 0.474923 0.351102 O\n0.589689 0.025844 0.649083 O\n0.319416 0.601322 0.413450 O\n0.785701 0.821115 0.337421 O\n0.214072 0.179336 0.663033 O\n0.680828 0.398801 0.587414 O\n0.410392 0.974944 0.351251 O\n0.090049 0.525435 0.649330 O\n0.317070 0.103151 0.911302 O\n0.792306 0.320667 0.841018 O\n0.714333 0.678898 0.662582 O\n0.180596 0.899305 0.586974 O\n0.411443 0.468852 0.853119 O\n0.817659 0.601130 0.912509 O\n0.285753 0.822249 0.838240 O\n0.909443 0.974966 0.851038 O\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1294457969334633,
"density_atomic": 0.09360452603522477,
"volume": 512.7957165440578,
"volume_molar": 6.433599971152868,
"formula_full": "Li8 Mn7 Fe1 B8 O24",
"formula_reduced": "Li8Mn7Fe(BO3)8",
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"energy": -379.6700041,
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"spacegroup": 1
},
{
"id": "mp-1218484",
"created_at": "2022-09-04T14:42:25.944656Z",
"structure_string": "Sr2 Al4 Si4 O16\n1.0\n-2.620048 -4.538056 0.000000\n-5.240093 -0.000001 -0.000002\n-0.000005 0.000003 -15.429027\nSr Al Si O\n2 4 4 16\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.666665 0.666667 0.645779 Al\n0.333335 0.333333 0.354221 Al\n0.666668 0.666667 0.145779 Al\n0.333332 0.333333 0.854221 Al\n0.333332 0.333333 0.639362 Si\n0.666668 0.666667 0.360638 Si\n0.333335 0.333333 0.139362 Si\n0.666665 0.666667 0.860638 Si\n0.666662 0.666668 0.756875 O\n0.333331 0.333332 0.743125 O\n0.333338 0.333332 0.243125 O\n0.666669 0.666668 0.256875 O\n0.398656 0.011548 0.601028 O\n0.011547 0.589794 0.601028 O\n0.589793 0.398657 0.601028 O\n0.601344 0.988452 0.398972 O\n0.988453 0.410206 0.398972 O\n0.410207 0.601343 0.398972 O\n0.589796 0.011548 0.101028 O\n0.011550 0.398657 0.101028 O\n0.398659 0.589794 0.101028 O\n0.410204 0.988452 0.898972 O\n0.988450 0.601343 0.898972 O\n0.601341 0.410206 0.898972 O\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.07086405681913532,
"volume": 366.8996832394057,
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"formula_full": "Sr2 Al4 Si4 O16",
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"energy": -208.75111133,
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"spacegroup": 165
},
{
"id": "mp-569806",
"created_at": "2022-09-04T14:42:40.772238Z",
"structure_string": "K10 Na2 Ti12 Se54\n1.0\n6.812453 -11.799514 0.000000\n6.812453 11.799514 0.000000\n0.000000 0.000000 14.060204\nK Na Ti Se\n10 2 12 54\ndirect\n0.627567 0.957636 0.529806 K\n0.957636 0.627567 0.029806 K\n0.666667 0.333333 0.203836 K\n0.333333 0.666667 0.345963 K\n0.042364 0.669931 0.529806 K\n0.372433 0.330069 0.029806 K\n0.330069 0.372433 0.529806 K\n0.333333 0.666667 0.703836 K\n0.666667 0.333333 0.845963 K\n0.669931 0.042364 0.029806 K\n0.000000 0.000000 0.276416 Na\n0.000000 0.000000 0.776416 Na\n0.985068 0.339345 0.156254 Ti\n0.014033 0.344879 0.398420 Ti\n0.344879 0.014033 0.898420 Ti\n0.354277 0.014932 0.156254 Ti\n0.330847 0.985967 0.398420 Ti\n0.645723 0.660655 0.656254 Ti\n0.669153 0.655121 0.898420 Ti\n0.655121 0.669153 0.398420 Ti\n0.660655 0.645723 0.156254 Ti\n0.339345 0.985068 0.656254 Ti\n0.014932 0.354277 0.656254 Ti\n0.985967 0.330847 0.898420 Ti\n0.496498 0.681730 0.938497 Se\n0.551098 0.130474 0.663421 Se\n0.497405 0.014787 0.282581 Se\n0.185232 0.503502 0.938497 Se\n0.076534 0.204663 0.649552 Se\n0.503502 0.185232 0.438497 Se\n0.795337 0.871871 0.649552 Se\n0.839093 0.210705 0.774150 Se\n0.371612 0.160907 0.774150 Se\n0.896118 0.118109 0.887450 Se\n0.579377 0.448902 0.663421 Se\n0.482618 0.985213 0.782581 Se\n0.814768 0.318270 0.438497 Se\n0.669975 0.788534 0.027223 Se\n0.210705 0.839093 0.274150 Se\n0.347707 0.153293 0.272840 Se\n0.486034 0.138732 0.024334 Se\n0.778009 0.881891 0.387450 Se\n0.194414 0.846707 0.772840 Se\n0.628388 0.789295 0.274150 Se\n0.448902 0.579377 0.163421 Se\n0.869526 0.420623 0.663421 Se\n0.517382 0.502595 0.282581 Se\n0.330025 0.118559 0.527223 Se\n0.881441 0.211466 0.527223 Se\n0.513966 0.652698 0.524334 Se\n0.347302 0.861268 0.524334 Se\n0.221991 0.103882 0.887450 Se\n0.118559 0.330025 0.027223 Se\n0.138732 0.486034 0.524334 Se\n0.160907 0.371612 0.274150 Se\n0.103882 0.221991 0.387450 Se\n0.805586 0.652293 0.272840 Se\n0.204663 0.076534 0.149552 Se\n0.681730 0.496498 0.438497 Se\n0.128129 0.923466 0.649552 Se\n0.318270 0.814768 0.938497 Se\n0.502595 0.517382 0.782581 Se\n0.652293 0.805586 0.772840 Se\n0.871871 0.795337 0.149552 Se\n0.846707 0.194414 0.272840 Se\n0.014787 0.497405 0.782581 Se\n0.788534 0.669975 0.527223 Se\n0.923466 0.128129 0.149552 Se\n0.130474 0.551098 0.163421 Se\n0.652698 0.513966 0.024334 Se\n0.861268 0.347302 0.024334 Se\n0.789295 0.628388 0.774150 Se\n0.985213 0.482618 0.282581 Se\n0.153293 0.347707 0.772840 Se\n0.420623 0.869526 0.163421 Se\n0.211466 0.881441 0.027223 Se\n0.881891 0.778009 0.887450 Se\n0.118109 0.896118 0.387450 Se\n",
"nsites": 78,
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"elements": [
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"Se"
],
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"density": 3.875246288956493,
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"volume": 2260.4206000082127,
"volume_molar": 17.452014141093738,
"formula_full": "K10 Na2 Ti12 Se54",
"formula_reduced": "K5Na(Ti2Se9)3",
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"energy": -390.54121811,
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"spacegroup": 159
},
{
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