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{
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"results": [
{
"id": "mp-1220927",
"created_at": "2022-09-04T14:46:29.886345Z",
"structure_string": "Na2 Ti2 Sn2 P6 O24\n1.0\n7.883799 -4.340338 0.000000\n7.883799 4.340338 0.000000\n5.494274 0.000000 7.127817\nNa Ti Sn P O\n2 2 2 6 24\ndirect\n0.500842 0.500842 0.500842 Na\n0.000842 0.000842 0.000842 Na\n0.645304 0.645304 0.645304 Ti\n0.145304 0.145304 0.145304 Ti\n0.353006 0.353006 0.353006 Sn\n0.853006 0.853006 0.853006 Sn\n0.458712 0.038202 0.751042 P\n0.038202 0.751042 0.458712 P\n0.751042 0.458712 0.038202 P\n0.958712 0.251042 0.538202 P\n0.251042 0.538202 0.958712 P\n0.538202 0.958712 0.251042 P\n0.560872 0.779719 0.425503 O\n0.779719 0.425503 0.560872 O\n0.425503 0.560872 0.779719 O\n0.060872 0.925503 0.279719 O\n0.925503 0.279719 0.060872 O\n0.279719 0.060872 0.925503 O\n0.433217 0.220979 0.581193 O\n0.220979 0.581193 0.433217 O\n0.581193 0.433217 0.220979 O\n0.933217 0.081193 0.720979 O\n0.081193 0.720979 0.933217 O\n0.720979 0.933217 0.081193 O\n0.497713 0.866537 0.717845 O\n0.866537 0.717845 0.497713 O\n0.717845 0.497713 0.866537 O\n0.997713 0.217845 0.366537 O\n0.217845 0.366537 0.997713 O\n0.366537 0.997713 0.217845 O\n0.517023 0.124333 0.277959 O\n0.124333 0.277959 0.517023 O\n0.277959 0.517023 0.124333 O\n0.017023 0.777959 0.624333 O\n0.777959 0.624333 0.017023 O\n0.624333 0.017023 0.777959 O\n",
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"formula_full": "Na2 Ti2 Sn2 P6 O24",
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"spacegroup": 161
},
{
"id": "mp-16719",
"created_at": "2022-09-04T14:46:28.416339Z",
"structure_string": "Al12 Tc1\n1.0\n-3.766302 3.766302 3.766302\n3.766302 -3.766302 3.766302\n3.766302 3.766302 -3.766302\nAl Tc\n12 1\ndirect\n0.308023 0.187524 0.495547 Al\n0.812476 0.120498 0.308023 Al\n0.879502 0.691977 0.187524 Al\n0.812476 0.504453 0.691977 Al\n0.120498 0.308023 0.812476 Al\n0.187524 0.879502 0.691977 Al\n0.504453 0.691977 0.812476 Al\n0.495547 0.308023 0.187524 Al\n0.187524 0.495547 0.308023 Al\n0.308023 0.812476 0.120498 Al\n0.691977 0.187524 0.879502 Al\n0.691977 0.812476 0.504453 Al\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Al-Tc",
"density": 3.2773896931732325,
"density_atomic": 0.060832818463899194,
"volume": 213.70043881354533,
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"formula_full": "Al12 Tc1",
"formula_reduced": "Al12Tc",
"formula_anonymous": "AB12",
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"updated_at": "2021-11-28T01:37:43.083000Z",
"spacegroup": 204
},
{
"id": "mp-1226832",
"created_at": "2022-09-04T14:46:29.005932Z",
"structure_string": "Ce2 U2 C8\n1.0\n0.000000 5.889673 0.000000\n-0.007274 0.000000 4.965031\n5.879630 0.000000 0.008086\nCe U C\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.500000 U\n0.994821 0.500253 0.115218 C\n0.494821 0.999747 0.884782 C\n0.112911 0.000015 0.492905 C\n0.612911 0.499985 0.507095 C\n0.005179 0.499747 0.884782 C\n0.505179 0.000253 0.115218 C\n0.887089 0.999985 0.507095 C\n0.387089 0.500015 0.492905 C\n",
"nsites": 12,
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"elements": [
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],
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"density": 8.232201559410669,
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"volume": 171.93489179107385,
"volume_molar": 8.628467666010126,
"formula_full": "Ce2 U2 C8",
"formula_reduced": "CeUC4",
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"energy": -109.81080764,
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"spacegroup": 65
},
{
"id": "mp-1224952",
"created_at": "2022-09-04T14:46:28.493434Z",
"structure_string": "Ga2 Cu1 Ag1 Te2 Se2\n1.0\n5.881648 4.280334 0.000000\n-5.881648 4.280334 0.000000\n0.000000 4.241429 4.299775\nGa Cu Ag Te Se\n2 1 1 2 2\ndirect\n0.741060 0.258940 0.500000 Ga\n0.508833 0.491167 0.000000 Ga\n0.007350 0.992650 0.000000 Cu\n0.241522 0.758478 0.500000 Ag\n0.644346 0.881222 0.489329 Te\n0.118778 0.355654 0.510671 Te\n0.382360 0.144250 0.971548 Se\n0.855750 0.617640 0.028452 Se\n",
"nsites": 8,
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"elements": [
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],
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"density_atomic": 0.036951967945706606,
"volume": 216.49726509165552,
"volume_molar": 16.2972125567123,
"formula_full": "Ga2 Cu1 Ag1 Te2 Se2",
"formula_reduced": "Ga2CuAg(TeSe)2",
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"energy": -30.85854462,
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"updated_at": "2021-11-28T01:37:39.078000Z",
"spacegroup": 5
},
{
"id": "mp-1200792",
"created_at": "2022-09-04T14:46:29.530785Z",
"structure_string": "Fe4 P16 C16 O40\n1.0\n13.130226 0.000000 0.000000\n0.000000 9.499576 0.000000\n0.000000 8.777459 10.444101\nFe P C O\n4 16 16 40\ndirect\n0.321306 0.594216 0.808860 Fe\n0.178694 0.594216 0.308860 Fe\n0.678694 0.405784 0.191140 Fe\n0.821306 0.405784 0.691140 Fe\n0.414303 0.817052 0.766827 P\n0.085697 0.817052 0.266827 P\n0.585697 0.182948 0.233173 P\n0.914303 0.182948 0.733173 P\n0.518080 0.164155 0.561413 P\n0.981920 0.164155 0.061413 P\n0.481920 0.835845 0.438587 P\n0.018080 0.835845 0.938587 P\n0.418512 0.117728 0.776558 P\n0.081488 0.117728 0.276558 P\n0.581488 0.882272 0.223442 P\n0.918512 0.882272 0.723442 P\n0.607234 0.911703 0.822095 P\n0.892766 0.911703 0.322095 P\n0.392766 0.088297 0.177905 P\n0.107234 0.088297 0.677905 P\n0.243934 0.411031 0.841456 C\n0.256066 0.411031 0.341456 C\n0.756066 0.588969 0.158544 C\n0.743934 0.588969 0.658544 C\n0.259398 0.754421 0.657712 C\n0.240602 0.754421 0.157712 C\n0.740602 0.245579 0.342288 C\n0.759398 0.245579 0.842288 C\n0.273094 0.551988 0.948021 C\n0.226906 0.551988 0.448021 C\n0.726906 0.448012 0.051979 C\n0.773094 0.448012 0.551979 C\n0.434763 0.483591 0.818544 C\n0.065237 0.483591 0.318544 C\n0.565237 0.516409 0.181456 C\n0.934763 0.516409 0.681456 C\n0.447650 0.976772 0.617435 O\n0.052350 0.976772 0.117435 O\n0.552350 0.023228 0.382565 O\n0.947650 0.023228 0.882565 O\n0.241099 0.522065 0.039256 O\n0.258901 0.522065 0.539256 O\n0.758901 0.477935 0.960744 O\n0.741099 0.477935 0.460744 O\n0.219542 0.857845 0.559135 O\n0.280458 0.857845 0.059135 O\n0.780458 0.142155 0.440865 O\n0.719542 0.142155 0.940865 O\n0.362949 0.938314 0.799978 O\n0.137051 0.938314 0.299978 O\n0.637051 0.061686 0.200022 O\n0.862949 0.061686 0.700022 O\n0.453044 0.240168 0.623831 O\n0.046956 0.240168 0.123831 O\n0.546956 0.759832 0.376169 O\n0.953044 0.759832 0.876169 O\n0.193909 0.294178 0.862200 O\n0.306091 0.294178 0.362200 O\n0.806091 0.705822 0.137800 O\n0.693909 0.705822 0.637800 O\n0.523911 0.761410 0.839752 O\n0.976089 0.761410 0.339752 O\n0.476089 0.238590 0.160248 O\n0.023911 0.238590 0.660248 O\n0.508966 0.410494 0.825637 O\n0.991034 0.410494 0.325637 O\n0.491034 0.589506 0.174363 O\n0.008966 0.589506 0.674363 O\n0.529417 0.021754 0.848645 O\n0.970583 0.021754 0.348645 O\n0.470583 0.978246 0.151355 O\n0.029417 0.978246 0.651355 O\n0.614909 0.062269 0.663545 O\n0.885091 0.062269 0.163545 O\n0.385091 0.937731 0.336455 O\n0.114909 0.937731 0.836455 O\n",
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"elements": [
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"P",
"C",
"O"
],
"chemical_system": "C-Fe-O-P",
"density": 1.9771675727696993,
"density_atomic": 0.05833995722080516,
"volume": 1302.7092171554923,
"volume_molar": 10.322497730341816,
"formula_full": "Fe4 P16 C16 O40",
"formula_reduced": "FeP4(C2O5)2",
"formula_anonymous": "AB4C4D10",
"energy": -568.53179898,
"energy_per_atom": -7.480681565526315,
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"updated_at": "2021-11-28T01:37:41.306000Z",
"spacegroup": 14
},
{
"id": "mp-1246155",
"created_at": "2022-09-04T14:46:29.535244Z",
"structure_string": "Ca6 Ir6 N10\n1.0\n6.577859 1.106378 0.336324\n0.429033 6.689601 0.515651\n-2.460505 -2.694165 7.318297\nCa Ir N\n6 6 10\ndirect\n0.934840 0.359977 0.610533 Ca\n0.065160 0.640023 0.389467 Ca\n0.644122 0.829688 0.848271 Ca\n0.355878 0.170312 0.151729 Ca\n0.563617 0.652604 0.210942 Ca\n0.436383 0.347396 0.789058 Ca\n0.893404 0.353631 0.970251 Ir\n0.106596 0.646369 0.029749 Ir\n0.716170 0.000462 0.543742 Ir\n0.283830 0.999538 0.456258 Ir\n0.102457 0.835732 0.763054 Ir\n0.897543 0.164268 0.236946 Ir\n0.850844 0.064271 0.804619 N\n0.149156 0.935729 0.195381 N\n0.823669 0.713764 0.596284 N\n0.176331 0.286236 0.403716 N\n0.840088 0.655311 0.100137 N\n0.159912 0.344689 0.899863 N\n0.289102 0.887679 0.641096 N\n0.710898 0.112321 0.358904 N\n0.339788 0.721575 0.934551 N\n0.660212 0.278425 0.065449 N\n",
"nsites": 22,
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],
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"volume": 331.4366981428599,
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"formula_full": "Ca6 Ir6 N10",
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"spacegroup": 2
},
{
"id": "mp-1406703",
"created_at": "2022-09-04T14:46:29.347372Z",
"structure_string": "Li8 Co2 O6 F2\n1.0\n-5.225015 0.000000 0.000000\n2.144947 4.898018 0.000000\n-0.957346 -2.475241 -7.290837\nLi Co O F\n8 2 6 2\ndirect\n0.739790 0.758675 0.993821 Li\n0.283746 0.815339 0.780708 Li\n0.243165 0.511429 0.583363 Li\n0.754144 0.926803 0.558031 Li\n0.244797 0.052841 0.427078 Li\n0.770451 0.486769 0.421684 Li\n0.726324 0.185766 0.214314 Li\n0.247129 0.252631 0.000286 Li\n0.740707 0.408294 0.794126 Co\n0.304912 0.602652 0.242492 Co\n0.834451 0.161746 0.985472 O\n0.501507 0.582996 0.801135 O\n0.983849 0.688834 0.606988 O\n0.459996 0.838965 0.375565 O\n0.011532 0.301098 0.398172 O\n0.501056 0.426052 0.192843 O\n0.506572 0.182904 0.621302 F\n0.145872 0.816206 0.002616 F\n",
"nsites": 18,
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"elements": [
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"density": 2.7355844678175014,
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"volume": 186.58868640883276,
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"formula_full": "Li8 Co2 O6 F2",
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"spacegroup": 1
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{
"id": "mp-1208443",
"created_at": "2022-09-04T14:46:37.668671Z",
"structure_string": "Th8 Mg2\n1.0\n-5.729867 -5.729867 0.000000\n-5.729867 0.000000 -5.729867\n0.000000 -5.729867 -5.729867\nTh Mg\n8 2\ndirect\n0.601947 0.601947 0.601947 Th\n0.194159 0.601947 0.601947 Th\n0.601947 0.194159 0.601947 Th\n0.555841 0.148053 0.148053 Th\n0.148053 0.148053 0.148053 Th\n0.601947 0.601947 0.194159 Th\n0.148053 0.555841 0.148053 Th\n0.148053 0.148053 0.555841 Th\n0.000000 0.000000 0.000000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 10,
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"elements": [
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],
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"volume": 376.238833953943,
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"formula_full": "Th8 Mg2",
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"formula_anonymous": "AB4",
"energy": -53.19957768,
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{
"id": "mp-1097666",
"created_at": "2022-09-04T14:46:28.549730Z",
"structure_string": "La2 Ir1 Pt1\n1.0\n-5.112417 6.139412 8.671663\n5.112417 -6.139412 8.671663\n5.112417 6.139412 -8.671663\nLa Ir Pt\n2 1 1\ndirect\n0.000000 0.243457 0.243457 La\n0.000000 0.756543 0.756543 La\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Pt\n",
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"formula_full": "La2 Ir1 Pt1",
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{
"id": "mp-758720",
"created_at": "2022-09-04T14:46:28.981696Z",
"structure_string": "Li5 Cu1 F6\n1.0\n4.440672 2.583067 0.000000\n-4.440672 2.583067 0.000000\n0.000000 1.796043 4.822901\nLi Cu F\n5 1 6\ndirect\n0.834293 0.165707 0.500000 Li\n0.667158 0.332842 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.332842 0.667158 0.000000 Li\n0.165707 0.834293 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.914480 0.560175 0.254482 F\n0.439825 0.085520 0.745518 F\n0.733806 0.733806 0.729524 F\n0.266194 0.266194 0.270476 F\n0.560175 0.914480 0.254482 F\n0.085520 0.439825 0.745518 F\n",
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