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{
"id": "mp-27616",
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{
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{
"id": "mp-1101722",
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"structure_string": "V3 Cu2 Sn1 P6 O24\n1.0\n7.512771 -4.316764 0.000000\n7.512771 4.316764 0.000000\n5.032401 0.000000 7.053448\nV Cu Sn P O\n3 2 1 6 24\ndirect\n0.357009 0.357009 0.357009 V\n0.142299 0.142299 0.142299 V\n0.642015 0.642015 0.642015 V\n0.002478 0.002478 0.002478 Cu\n0.499433 0.499433 0.499433 Cu\n0.857231 0.857231 0.857231 Sn\n0.454196 0.748856 0.042621 P\n0.748856 0.042621 0.454196 P\n0.042621 0.454196 0.748856 P\n0.959983 0.537061 0.254152 P\n0.254152 0.959983 0.537061 P\n0.537061 0.254152 0.959983 P\n0.697617 0.877013 0.495076 O\n0.877013 0.495076 0.697617 O\n0.495076 0.697617 0.877013 O\n0.263741 0.917057 0.060008 O\n0.612901 0.800001 0.017721 O\n0.433963 0.582133 0.234567 O\n0.917057 0.060008 0.263741 O\n0.582133 0.234567 0.433963 O\n0.994545 0.379215 0.195747 O\n0.234567 0.433963 0.582133 O\n0.946307 0.731669 0.088892 O\n0.195747 0.994545 0.379215 O\n0.800001 0.017721 0.612901 O\n0.060008 0.263741 0.917057 O\n0.767121 0.556182 0.420125 O\n0.017721 0.612901 0.800001 O\n0.420125 0.767121 0.556182 O\n0.088892 0.946307 0.731669 O\n0.556182 0.420125 0.767121 O\n0.379215 0.195747 0.994545 O\n0.731669 0.088892 0.946307 O\n0.499670 0.311153 0.120269 O\n0.120269 0.499670 0.311153 O\n0.311153 0.120269 0.499670 O\n",
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"formula_full": "V3 Cu2 Sn1 P6 O24",
"formula_reduced": "V3Cu2Sn(PO4)6",
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"spacegroup": 146
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{
"id": "mp-1219216",
"created_at": "2022-09-04T14:45:21.248398Z",
"structure_string": "Sm3 Mg1 Ti4 O14\n1.0\n6.174487 -3.647850 0.000000\n6.174487 3.647850 0.000000\n4.019360 0.000000 5.939347\nSm Mg Ti O\n3 1 4 14\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.930560 0.322047 0.322047 O\n0.327537 0.920496 0.920496 O\n0.322047 0.322047 0.930560 O\n0.920496 0.920496 0.327537 O\n0.920496 0.327537 0.920496 O\n0.322047 0.930560 0.322047 O\n0.069440 0.677953 0.677953 O\n0.672463 0.079504 0.079504 O\n0.677953 0.677953 0.069440 O\n0.079504 0.079504 0.672463 O\n0.079504 0.672463 0.079504 O\n0.677953 0.069440 0.677953 O\n0.385717 0.385717 0.385717 O\n0.614283 0.614283 0.614283 O\n",
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"density_atomic": 0.08222731959571432,
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"spacegroup": 166
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{
"id": "mp-16342",
"created_at": "2022-09-04T14:45:21.250925Z",
"structure_string": "Ho2 Ge2\n1.0\n2.136993 -5.345980 0.000000\n2.136993 5.345980 0.000000\n0.000000 0.000000 3.945582\nHo Ge\n2 2\ndirect\n0.137933 0.862067 0.250000 Ho\n0.862067 0.137933 0.750000 Ho\n0.413741 0.586259 0.250000 Ge\n0.586259 0.413741 0.750000 Ge\n",
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"formula_full": "Ho2 Ge2",
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{
"id": "mp-850538",
"created_at": "2022-09-04T14:45:21.251951Z",
"structure_string": "Mn2 Fe3 Sn1 P6 O24\n1.0\n7.507175 -4.347521 0.000000\n7.507175 4.347521 0.000000\n4.989458 0.000000 7.096754\nMn Fe Sn P O\n2 3 1 6 24\ndirect\n0.996469 0.996469 0.996469 Mn\n0.500663 0.500663 0.500663 Mn\n0.853906 0.853906 0.853906 Fe\n0.646534 0.646534 0.646534 Fe\n0.354585 0.354585 0.354585 Fe\n0.144544 0.144544 0.144544 Sn\n0.746615 0.459406 0.045154 P\n0.459406 0.045154 0.746615 P\n0.045154 0.746615 0.459406 P\n0.952878 0.252042 0.548012 P\n0.548012 0.952878 0.252042 P\n0.252042 0.548012 0.952878 P\n0.890033 0.684245 0.496746 O\n0.684245 0.496746 0.890033 O\n0.938000 0.088991 0.740265 O\n0.496746 0.890033 0.684245 O\n0.984033 0.190061 0.392875 O\n0.758321 0.413421 0.563251 O\n0.740265 0.938000 0.088991 O\n0.563251 0.758321 0.413421 O\n0.813254 0.612175 0.005954 O\n0.413421 0.563251 0.758321 O\n0.909709 0.261226 0.059160 O\n0.612176 0.005954 0.813254 O\n0.392875 0.984033 0.190061 O\n0.088991 0.740265 0.938000 O\n0.587432 0.441023 0.241287 O\n0.190061 0.392875 0.984033 O\n0.441023 0.241287 0.587432 O\n0.261226 0.059160 0.909709 O\n0.241287 0.587432 0.441023 O\n0.005954 0.813254 0.612175 O\n0.502691 0.112759 0.312280 O\n0.059160 0.909709 0.261226 O\n0.312280 0.502691 0.112759 O\n0.112759 0.312280 0.502691 O\n",
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{
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"structure_string": "Ca3 Sn3 S9\n1.0\n0.000000 0.000000 -7.724498\n-3.873630 -6.709324 0.000000\n-3.873630 6.709324 0.000000\nCa Sn S\n3 3 9\ndirect\n0.500000 0.332099 0.000000 Ca\n0.500000 0.667901 0.667901 Ca\n0.500000 0.000000 0.332099 Ca\n0.000000 0.666817 0.000000 Sn\n0.000000 0.333183 0.333183 Sn\n0.000000 0.000000 0.666817 Sn\n0.320360 0.664835 0.000000 S\n0.320360 0.335165 0.335165 S\n0.320360 0.000000 0.664835 S\n0.679640 0.664835 0.000000 S\n0.679640 0.335165 0.335165 S\n0.679640 0.000000 0.664835 S\n0.000000 0.332575 0.000000 S\n0.000000 0.667425 0.667425 S\n0.000000 0.000000 0.332575 S\n",
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"density": 3.163620765215991,
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"spacegroup": 187
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{
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"structure_string": "Pu3 Ni12\n1.0\n4.809633 0.000000 0.810390\n2.404816 4.218665 0.405195\n-0.050375 0.000000 10.129588\nPu Ni\n3 12\ndirect\n0.126110 0.000000 0.643788 Pu\n0.000000 0.000000 0.000000 Pu\n0.873890 0.000000 0.356212 Pu\n0.569054 0.498953 0.801207 Ni\n0.068007 0.501047 0.801207 Ni\n0.430946 0.501047 0.198793 Ni\n0.430877 0.000000 0.201377 Ni\n0.931993 0.498953 0.198793 Ni\n0.665167 0.669666 0.000000 Ni\n0.569123 0.000000 0.798623 Ni\n0.194062 0.341322 0.405636 Ni\n0.805938 0.658678 0.594364 Ni\n0.464617 0.341322 0.594364 Ni\n0.535383 0.658678 0.405636 Ni\n0.334833 0.330334 0.000000 Ni\n",
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{
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"structure_string": "Al4 Fe4 Bi4 O18\n1.0\n5.974973 0.000000 0.000000\n0.000000 7.952352 0.000000\n0.000000 0.000000 8.446134\nAl Fe Bi O\n4 4 4 18\ndirect\n0.500000 0.856628 0.157606 Al\n0.500000 0.143372 0.842394 Al\n0.500000 0.356628 0.342394 Al\n0.500000 0.643372 0.657606 Al\n0.263302 0.000000 0.500000 Fe\n0.736698 0.500000 0.000000 Fe\n0.736698 0.000000 0.500000 Fe\n0.263302 0.500000 0.000000 Fe\n0.000000 0.682042 0.319662 Bi\n0.000000 0.317958 0.680338 Bi\n0.000000 0.182042 0.180338 Bi\n0.000000 0.817958 0.819662 Bi\n0.252950 0.875772 0.282547 O\n0.252950 0.124228 0.717453 O\n0.747050 0.375772 0.217453 O\n0.747050 0.624228 0.782547 O\n0.747050 0.124228 0.717453 O\n0.747050 0.875772 0.282547 O\n0.252950 0.624228 0.782547 O\n0.252950 0.375772 0.217453 O\n0.000000 0.654007 0.058755 O\n0.000000 0.345993 0.941245 O\n0.000000 0.154007 0.441245 O\n0.000000 0.845993 0.558755 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.645535 0.089308 O\n0.500000 0.354465 0.910692 O\n0.500000 0.145535 0.410692 O\n0.500000 0.854465 0.589308 O\n",
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{
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"structure_string": "Rb16 U8 Mo16 O80\n1.0\n13.925516 0.000000 0.000000\n0.000000 12.525703 0.000000\n0.000000 1.158429 13.867016\nRb U Mo O\n16 8 16 80\ndirect\n0.043799 0.733229 0.814097 Rb\n0.844368 0.456588 0.786128 Rb\n0.375300 0.241917 0.216714 Rb\n0.173681 0.963054 0.305410 Rb\n0.655632 0.456588 0.286128 Rb\n0.956201 0.266771 0.185903 Rb\n0.344368 0.543412 0.713872 Rb\n0.875300 0.758083 0.283286 Rb\n0.624700 0.758083 0.783286 Rb\n0.124700 0.241917 0.716714 Rb\n0.543799 0.266771 0.685903 Rb\n0.826319 0.036946 0.694590 Rb\n0.155632 0.543412 0.213872 Rb\n0.456201 0.733229 0.314097 Rb\n0.326319 0.963054 0.805410 Rb\n0.673681 0.036946 0.194590 Rb\n0.320832 0.668524 0.988121 U\n0.182302 0.156115 0.028105 U\n0.679168 0.331476 0.011879 U\n0.317698 0.156115 0.528105 U\n0.817698 0.843885 0.971895 U\n0.820832 0.331476 0.511879 U\n0.179168 0.668524 0.488121 U\n0.682302 0.843885 0.471895 U\n0.595998 0.641175 0.049517 Mo\n0.088572 0.849212 0.060123 Mo\n0.372870 0.446757 0.425526 Mo\n0.872870 0.553243 0.074474 Mo\n0.627130 0.553243 0.574474 Mo\n0.116056 0.944222 0.594198 Mo\n0.588572 0.150788 0.439877 Mo\n0.904002 0.641175 0.549517 Mo\n0.411428 0.849212 0.560123 Mo\n0.095998 0.358825 0.450483 Mo\n0.883944 0.055778 0.405802 Mo\n0.911428 0.150788 0.939877 Mo\n0.616056 0.055778 0.905802 Mo\n0.383944 0.944222 0.094198 Mo\n0.404002 0.358825 0.950483 Mo\n0.127130 0.446757 0.925526 Mo\n0.833512 0.363842 0.381964 O\n0.192199 0.129180 0.900705 O\n0.829979 0.922897 0.435529 O\n0.508289 0.317758 0.022532 O\n0.299993 0.293114 0.008423 O\n0.331551 0.755614 0.509072 O\n0.887298 0.497995 0.552636 O\n0.491299 0.042568 0.892254 O\n0.807801 0.870820 0.099295 O\n0.845924 0.028324 0.925015 O\n0.840701 0.105258 0.291358 O\n0.333512 0.636158 0.118036 O\n0.918289 0.673260 0.668842 O\n0.194676 0.702368 0.358373 O\n0.855023 0.152713 0.494414 O\n0.387298 0.502005 0.947364 O\n0.355023 0.847287 0.005586 O\n0.991299 0.957432 0.607746 O\n0.144977 0.847287 0.505586 O\n0.488586 0.124787 0.521487 O\n0.692199 0.870820 0.599295 O\n0.200007 0.293114 0.508423 O\n0.398134 0.318019 0.493691 O\n0.008289 0.682242 0.477468 O\n0.191784 0.421028 0.820587 O\n0.654076 0.028324 0.425015 O\n0.612702 0.497995 0.052636 O\n0.168449 0.755614 0.009072 O\n0.950042 0.203507 0.824841 O\n0.898134 0.681981 0.006309 O\n0.303083 0.539337 0.493371 O\n0.981496 0.491218 0.114551 O\n0.549958 0.203507 0.324841 O\n0.988586 0.875213 0.978513 O\n0.049958 0.796493 0.175159 O\n0.694676 0.297632 0.141627 O\n0.112702 0.502005 0.447364 O\n0.805324 0.297632 0.641627 O\n0.644977 0.152713 0.994414 O\n0.668449 0.244386 0.490928 O\n0.491711 0.682242 0.977468 O\n0.329979 0.077103 0.064471 O\n0.196917 0.539337 0.993371 O\n0.803083 0.460663 0.006629 O\n0.671537 0.822081 0.343490 O\n0.511414 0.875213 0.478513 O\n0.659299 0.105258 0.791358 O\n0.666488 0.363842 0.881964 O\n0.328463 0.177919 0.656510 O\n0.171537 0.177919 0.156510 O\n0.450042 0.796493 0.675159 O\n0.305324 0.702368 0.858373 O\n0.081711 0.326740 0.331158 O\n0.991711 0.317758 0.522532 O\n0.508701 0.957432 0.107746 O\n0.159299 0.894742 0.708642 O\n0.018504 0.508782 0.885449 O\n0.170021 0.077103 0.564471 O\n0.154076 0.971676 0.074985 O\n0.691784 0.578972 0.679413 O\n0.481496 0.508782 0.385449 O\n0.345924 0.971676 0.574985 O\n0.418289 0.326740 0.831158 O\n0.308216 0.421028 0.320587 O\n0.518504 0.491218 0.614551 O\n0.831551 0.244386 0.990928 O\n0.808216 0.578972 0.179413 O\n0.601866 0.681981 0.506309 O\n0.307801 0.129180 0.400705 O\n0.166488 0.636158 0.618036 O\n0.340701 0.894742 0.208642 O\n0.101866 0.318019 0.993691 O\n0.828463 0.822081 0.843490 O\n0.799993 0.706886 0.491577 O\n0.696917 0.460663 0.506629 O\n0.700007 0.706886 0.991577 O\n0.011414 0.124787 0.021487 O\n0.008701 0.042568 0.392254 O\n0.581711 0.673260 0.168842 O\n0.670021 0.922897 0.935529 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
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"Mo",
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],
"chemical_system": "Mo-O-Rb-U",
"density": 4.178641833221424,
"density_atomic": 0.049611781573687945,
"volume": 2418.780301645992,
"volume_molar": 12.13852953668952,
"formula_full": "Rb16 U8 Mo16 O80",
"formula_reduced": "Rb2U(MoO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -981.43011968,
"energy_per_atom": -8.178584330666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -875.23811968,
"band_gap": 2.2880000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023493,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.517000Z",
"spacegroup": 14
},
{
"id": "mp-19022",
"created_at": "2022-09-04T14:45:21.252263Z",
"structure_string": "Na8 Fe2 O8\n1.0\n5.828618 0.000000 0.000000\n-2.068104 -5.449855 0.000000\n-2.612059 0.652682 -7.927581\nNa Fe O\n8 2 8\ndirect\n0.413985 0.216172 0.371473 Na\n0.586015 0.783828 0.628527 Na\n0.791832 0.743738 0.018972 Na\n0.208168 0.256262 0.981028 Na\n0.950554 0.724449 0.432324 Na\n0.049446 0.275551 0.567676 Na\n0.759567 0.236972 0.169322 Na\n0.240433 0.763028 0.830678 Na\n0.594004 0.279742 0.749910 Fe\n0.405996 0.720258 0.250090 Fe\n0.238008 0.892470 0.101608 O\n0.761992 0.107530 0.898392 O\n0.687191 0.971786 0.383279 O\n0.312809 0.028214 0.616721 O\n0.436583 0.474585 0.801453 O\n0.563417 0.525415 0.198547 O\n0.171383 0.501507 0.337695 O\n0.828617 0.498493 0.662305 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Fe-Na-O",
"density": 2.793297926774838,
"density_atomic": 0.07147946220625612,
"volume": 251.82058516417572,
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"formula_full": "Na8 Fe2 O8",
"formula_reduced": "Na4FeO4",
"formula_anonymous": "AB4C4",
"energy": -96.51949325,
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"updated_at": "2021-11-28T01:37:01.693000Z",
"spacegroup": 2
},
{
"id": "mp-1210241",
"created_at": "2022-09-04T14:45:12.562521Z",
"structure_string": "Pr2 Zr2 O28\n1.0\n-5.484364 -5.484364 0.000000\n-5.484364 0.000000 -5.484364\n0.000000 -5.484364 -5.484364\nPr Zr O\n2 2 28\ndirect\n0.000000 0.000000 0.000000 Pr\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Zr\n0.250000 0.250000 0.250000 Zr\n0.875000 0.875000 0.875000 O\n0.375000 0.875000 0.875000 O\n0.875000 0.375000 0.875000 O\n0.875000 0.875000 0.375000 O\n0.503903 0.503903 0.184397 O\n0.807796 0.184397 0.503903 O\n0.184397 0.807796 0.503903 O\n0.503903 0.184397 0.503903 O\n0.942204 0.246097 0.565603 O\n0.246097 0.246097 0.565603 O\n0.503903 0.503903 0.807796 O\n0.184397 0.503903 0.807796 O\n0.246097 0.565603 0.246097 O\n0.942204 0.565603 0.246097 O\n0.807796 0.503903 0.184397 O\n0.246097 0.942204 0.246097 O\n0.565603 0.942204 0.246097 O\n0.503903 0.807796 0.503903 O\n0.565603 0.246097 0.942204 O\n0.246097 0.246097 0.942204 O\n0.184397 0.503903 0.503903 O\n0.503903 0.184397 0.807796 O\n0.807796 0.503903 0.503903 O\n0.503903 0.807796 0.184397 O\n0.246097 0.565603 0.942204 O\n0.565603 0.246097 0.246097 O\n0.246097 0.942204 0.565603 O\n0.942204 0.246097 0.246097 O\n",
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],
"chemical_system": "O-Pr-Zr",
"density": 4.591477847716795,
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"volume": 329.92012634284885,
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"formula_full": "Pr2 Zr2 O28",
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"updated_at": "2021-11-28T01:36:54.156000Z",
"spacegroup": 227
}
]
}