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{
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"structure_string": "Ag2 Te1\n1.0\n-2.461888 2.461888 3.186994\n2.461888 -2.461888 3.186994\n2.461888 2.461888 -3.186994\nAg Te\n2 1\ndirect\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.000000 0.000000 0.000000 Te\n",
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{
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"spacegroup": 74
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{
"id": "mp-753438",
"created_at": "2022-09-04T14:47:06.265811Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n4.479908 2.581301 0.000000\n-4.479908 2.581301 0.000000\n0.000000 1.702717 9.727314\nLi V O F\n8 4 8 4\ndirect\n0.837216 0.654199 0.747697 Li\n0.986270 0.483489 0.249940 Li\n0.907339 0.092661 0.500000 Li\n0.345801 0.162784 0.252303 Li\n0.516511 0.013730 0.750060 Li\n0.664208 0.860244 0.256285 Li\n0.253691 0.746309 0.500000 Li\n0.139756 0.335792 0.743715 Li\n0.748670 0.251330 0.000000 V\n0.604597 0.395403 0.500000 V\n0.415673 0.584327 0.000000 V\n0.081764 0.918236 0.000000 V\n0.711603 0.547537 0.114777 O\n0.865500 0.377789 0.619578 O\n0.786671 0.956127 0.883424 O\n0.452463 0.288397 0.885223 O\n0.622211 0.134500 0.380422 O\n0.376487 0.878413 0.116517 O\n0.121587 0.623513 0.883483 O\n0.043873 0.213329 0.116576 O\n0.956601 0.787798 0.377070 F\n0.540767 0.691350 0.618083 F\n0.212202 0.043399 0.622930 F\n0.308650 0.459233 0.381917 F\n",
"nsites": 24,
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"formula_full": "Li8 V4 O8 F4",
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"spacegroup": 5
},
{
"id": "mp-560086",
"created_at": "2022-09-04T14:47:06.279655Z",
"structure_string": "Nd8 Ge6 S24\n1.0\n6.226749 -9.740063 0.000000\n6.226749 9.740063 0.000000\n-9.008941 0.000000 7.244323\nNd Ge S\n8 6 24\ndirect\n0.935902 0.474739 0.712639 Nd\n0.212639 0.974739 0.435902 Nd\n0.999147 0.999147 0.999147 Nd\n0.435902 0.212639 0.974739 Nd\n0.474739 0.712639 0.935902 Nd\n0.712639 0.935902 0.474739 Nd\n0.974739 0.435902 0.212639 Nd\n0.499147 0.499147 0.499147 Nd\n0.644027 0.469380 0.855812 Ge\n0.855812 0.644027 0.469380 Ge\n0.144027 0.355812 0.969380 Ge\n0.469380 0.855812 0.644027 Ge\n0.355812 0.969380 0.144027 Ge\n0.969380 0.144027 0.355812 Ge\n0.297369 0.612088 0.586102 S\n0.631713 0.086431 0.353038 S\n0.688219 0.872398 0.685942 S\n0.812711 0.885735 0.281558 S\n0.853038 0.586431 0.131713 S\n0.086102 0.112088 0.797369 S\n0.586431 0.131713 0.853038 S\n0.086431 0.353038 0.631713 S\n0.885735 0.281558 0.812711 S\n0.797369 0.086102 0.112088 S\n0.131713 0.853038 0.586431 S\n0.353038 0.631713 0.086431 S\n0.872398 0.685942 0.688219 S\n0.586102 0.297369 0.612088 S\n0.188219 0.185942 0.372398 S\n0.112088 0.797369 0.086102 S\n0.685942 0.688219 0.872398 S\n0.612088 0.586102 0.297369 S\n0.385735 0.312711 0.781558 S\n0.781558 0.385735 0.312711 S\n0.312711 0.781558 0.385735 S\n0.281558 0.812711 0.885735 S\n0.372398 0.188219 0.185942 S\n0.185942 0.372398 0.188219 S\n",
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"elements": [
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"S"
],
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"density": 4.458491723752565,
"density_atomic": 0.04324467818006603,
"volume": 878.7208414818633,
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"formula_full": "Nd8 Ge6 S24",
"formula_reduced": "Nd4(GeS4)3",
"formula_anonymous": "A3B4C12",
"energy": -224.37506269,
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"updated_at": "2021-11-28T01:37:54.981000Z",
"spacegroup": 161
},
{
"id": "mp-1104362",
"created_at": "2022-09-04T14:47:06.303062Z",
"structure_string": "La2 Ta2 O9\n1.0\n1.961822 7.878195 0.000000\n-1.961822 7.878195 0.000000\n0.000000 2.578985 6.282762\nLa Ta O\n2 2 9\ndirect\n0.304923 0.304923 0.186479 La\n0.695077 0.695077 0.813521 La\n0.038116 0.038116 0.196037 Ta\n0.961884 0.961884 0.803963 Ta\n0.079298 0.079298 0.845040 O\n0.920702 0.920702 0.154960 O\n0.546695 0.546695 0.163147 O\n0.453305 0.453305 0.836853 O\n0.000000 0.000000 0.500000 O\n0.174221 0.174221 0.080798 O\n0.825779 0.825779 0.919202 O\n0.721614 0.721614 0.436444 O\n0.278386 0.278386 0.563556 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 6.7008937844214955,
"density_atomic": 0.06693856866385565,
"volume": 194.207917191685,
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"formula_full": "La2 Ta2 O9",
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},
{
"id": "mp-1246118",
"created_at": "2022-09-04T14:47:06.303678Z",
"structure_string": "Ca10 Zr4 N12\n1.0\n6.437459 -0.064774 -0.379786\n-3.687467 5.885652 0.000000\n-2.967074 -1.858925 12.999680\nCa Zr N\n10 4 12\ndirect\n0.042355 0.775915 0.028885 Ca\n0.957645 0.733559 0.471115 Ca\n0.957645 0.224085 0.971115 Ca\n0.042355 0.266441 0.528885 Ca\n0.332960 0.004038 0.713187 Ca\n0.667040 0.671079 0.786813 Ca\n0.667040 0.995962 0.286813 Ca\n0.332960 0.328921 0.213187 Ca\n0.000000 0.415391 0.750000 Ca\n0.000000 0.584609 0.250000 Ca\n0.552728 0.837939 0.563120 Zr\n0.447272 0.285211 0.936880 Zr\n0.447272 0.162061 0.436880 Zr\n0.552728 0.714789 0.063120 Zr\n0.919762 0.905511 0.607208 N\n0.080238 0.985749 0.892792 N\n0.080238 0.094489 0.392792 N\n0.919762 0.014251 0.107208 N\n0.299585 0.639580 0.646730 N\n0.700415 0.339994 0.853270 N\n0.700415 0.360420 0.353270 N\n0.299585 0.660006 0.146730 N\n0.619812 0.163687 0.597361 N\n0.380188 0.543874 0.902639 N\n0.380188 0.836313 0.402639 N\n0.619812 0.456126 0.097361 N\n",
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"density": 3.228946524412312,
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"formula_full": "Ca10 Zr4 N12",
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{
"id": "mp-775226",
"created_at": "2022-09-04T14:47:06.304136Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n9.047866 0.000000 0.000000\n0.000000 5.323131 0.000000\n0.000000 0.354152 10.356518\nLi Mn B O\n4 8 8 24\ndirect\n0.997049 0.133838 0.916840 Li\n0.518253 0.370118 0.666663 Li\n0.481747 0.370118 0.166663 Li\n0.002951 0.133838 0.416840 Li\n0.805388 0.649420 0.874404 Mn\n0.852041 0.347598 0.623978 Mn\n0.697014 0.857745 0.131635 Mn\n0.654207 0.154437 0.387701 Mn\n0.302986 0.857745 0.631635 Mn\n0.345793 0.154437 0.887701 Mn\n0.194612 0.649420 0.374404 Mn\n0.147959 0.347598 0.123978 Mn\n0.851632 0.658671 0.370786 B\n0.648831 0.846198 0.636998 B\n0.812350 0.320770 0.118228 B\n0.686846 0.175960 0.873404 B\n0.351169 0.846198 0.136998 B\n0.148368 0.658671 0.870786 B\n0.313154 0.175960 0.373404 B\n0.187650 0.320770 0.618228 B\n0.981479 0.782284 0.382140 O\n0.771869 0.710258 0.689967 O\n0.802029 0.568169 0.068553 O\n0.939213 0.190814 0.110369 O\n0.833513 0.408840 0.415020 O\n0.698682 0.939250 0.935714 O\n0.727781 0.789153 0.316932 O\n0.822492 0.292453 0.838051 O\n0.517696 0.727604 0.627601 O\n0.680499 0.213588 0.166010 O\n0.670837 0.095338 0.593378 O\n0.482304 0.727604 0.127601 O\n0.556682 0.288169 0.851584 O\n0.301318 0.939250 0.435714 O\n0.272219 0.789153 0.816932 O\n0.443318 0.288169 0.351584 O\n0.228131 0.710258 0.189967 O\n0.319501 0.213588 0.666010 O\n0.329163 0.095338 0.093378 O\n0.197971 0.568169 0.568553 O\n0.018521 0.782284 0.882140 O\n0.166487 0.408840 0.915020 O\n0.177508 0.292453 0.338051 O\n0.060787 0.190814 0.610369 O\n",
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"volume": 498.8007277579088,
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"formula_full": "Li4 Mn8 B8 O24",
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"spacegroup": 7
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{
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"created_at": "2022-09-04T14:47:06.307105Z",
"structure_string": "Ru2 Cl2 O4 F12\n1.0\n5.843416 0.000000 0.000000\n0.000000 7.198628 0.000000\n0.000000 7.124006 7.600258\nRu Cl O F\n2 2 4 12\ndirect\n0.998432 0.500000 0.750000 Ru\n0.001568 0.500000 0.250000 Ru\n0.356883 0.000000 0.750000 Cl\n0.643117 0.000000 0.250000 Cl\n0.515288 0.844494 0.410070 O\n0.484712 0.844494 0.910070 O\n0.515288 0.155506 0.089930 O\n0.484712 0.155506 0.589930 O\n0.758398 0.325729 0.241645 F\n0.001301 0.242713 0.998545 F\n0.241602 0.325729 0.741645 F\n0.224442 0.320506 0.242745 F\n0.758398 0.674271 0.258355 F\n0.775558 0.679494 0.757255 F\n0.998699 0.242713 0.498545 F\n0.775558 0.320506 0.742745 F\n0.241602 0.674271 0.758355 F\n0.001301 0.757287 0.501455 F\n0.998699 0.757287 0.001455 F\n0.224442 0.679494 0.257255 F\n",
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{
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"volume": 1220.3497966877403,
"volume_molar": 6.335446769043925,
"formula_full": "Na8 Be4 Si16 H32 O56",
"formula_reduced": "Na2BeSi4(H4O7)2",
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"updated_at": "2021-11-28T01:37:57.018000Z",
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},
{
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{
"id": "mp-553374",
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"structure_string": "Cs4 Sb2 O5\n1.0\n3.529460 5.436881 0.000000\n-3.529460 5.436881 0.000000\n0.000000 1.117104 8.227705\nCs Sb O\n4 2 5\ndirect\n0.994938 0.994938 0.004709 Cs\n0.000493 0.000493 0.500338 Cs\n0.336831 0.336831 0.153332 Cs\n0.665754 0.665754 0.846613 Cs\n0.353222 0.353222 0.671793 Sb\n0.648088 0.648088 0.329956 Sb\n0.625635 0.197062 0.787142 O\n0.408642 0.835508 0.191238 O\n0.835508 0.408642 0.191238 O\n0.197062 0.625635 0.787142 O\n0.476907 0.476907 0.465219 O\n",
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{
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"structure_string": "Ba2 Ca2 Nd2 Nb2 O12\n1.0\n5.956606 -0.005082 0.032686\n-0.000461 6.040319 -0.033839\n0.052398 -0.042627 8.508301\nBa Ca Nd Nb O\n2 2 2 2 12\ndirect\n0.994977 0.034806 0.250865 Ba\n0.005023 0.965194 0.749135 Ba\n0.510534 0.541628 0.254750 Ca\n0.489466 0.458372 0.745250 Ca\n0.500000 -0.000000 -0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.500000 -0.000000 Nb\n0.500000 -0.000000 0.500000 Nb\n0.188476 0.228847 0.957985 O\n0.323375 0.718625 0.559204 O\n0.811524 0.771153 0.042015 O\n0.676625 0.281375 0.440796 O\n0.272737 0.684899 0.935169 O\n0.225330 0.188740 0.529998 O\n0.727263 0.315101 0.064831 O\n0.774670 0.811260 0.470002 O\n0.430933 0.936489 0.270380 O\n0.113441 0.497177 0.228424 O\n0.569067 0.063511 0.729620 O\n0.886559 0.502823 0.771576 O\n",
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}
]
}