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{
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{
"id": "mp-1078473",
"created_at": "2022-09-04T14:42:37.471013Z",
"structure_string": "Mn4 C4 O12\n1.0\n0.003561 -4.835328 0.556920\n-0.728594 0.654338 6.122156\n-7.597946 0.124026 1.260372\nMn C O\n4 4 12\ndirect\n0.313261 0.249808 0.504062 Mn\n0.686721 0.750197 0.995940 Mn\n0.313339 0.249894 0.004022 Mn\n0.686688 0.750128 0.495955 Mn\n0.812147 0.249878 0.250538 C\n0.812151 0.249875 0.750535 C\n0.187855 0.750123 0.249466 C\n0.187849 0.750121 0.749466 C\n0.079058 0.248839 0.254124 O\n0.079116 0.248836 0.754125 O\n0.920940 0.751159 0.245876 O\n0.920881 0.751144 0.745878 O\n0.673933 0.115951 0.379834 O\n0.673922 0.115952 0.879866 O\n0.326064 0.884050 0.120170 O\n0.326075 0.884045 0.620135 O\n0.319382 0.615610 0.383124 O\n0.319407 0.615622 0.883164 O\n0.680616 0.384390 0.116881 O\n0.680596 0.384378 0.616841 O\n",
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"elements": [
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"density_atomic": 0.08960668742792176,
"volume": 223.19762703076924,
"volume_molar": 6.720637636386367,
"formula_full": "Mn4 C4 O12",
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{
"id": "mp-36329",
"created_at": "2022-09-04T14:42:42.757820Z",
"structure_string": "Sr1 U1 O4\n1.0\n6.359495 -1.972872 0.000000\n6.359495 1.972872 0.000000\n5.747461 0.000000 3.361858\nSr U O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 U\n0.106093 0.106093 0.106093 O\n0.359041 0.359041 0.359041 O\n0.640959 0.640959 0.640959 O\n0.893907 0.893907 0.893907 O\n",
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"elements": [
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"density_atomic": 0.07112468399780811,
"volume": 84.35889852508737,
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"formula_full": "Sr1 U1 O4",
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"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:36:02.542000Z",
"spacegroup": 166
},
{
"id": "mp-1518927",
"created_at": "2022-09-04T14:42:37.546193Z",
"structure_string": "Ba2 Sr2 Ce2 Bi2 O12\n1.0\n6.144148 -0.010764 -0.013933\n-0.005844 6.279155 0.013513\n-0.012996 0.025519 8.776325\nBa Sr Ce Bi O\n2 2 2 2 12\ndirect\n0.992700 0.035916 0.252750 Ba\n0.007300 0.964084 0.747250 Ba\n0.515106 0.542148 0.253175 Sr\n0.484894 0.457852 0.746825 Sr\n0.500000 -0.000000 0.000000 Ce\n-0.000000 0.500000 0.500000 Ce\n-0.000000 0.500000 0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.207321 0.223948 0.959745 O\n0.292126 0.692388 0.554264 O\n0.792679 0.776052 0.040255 O\n0.707874 0.307612 0.445736 O\n0.280390 0.701052 0.944962 O\n0.198550 0.216474 0.542310 O\n0.719610 0.298948 0.055038 O\n0.801450 0.783526 0.457690 O\n0.427224 0.951813 0.236944 O\n0.099897 0.487901 0.236337 O\n0.572776 0.048187 0.763056 O\n0.900103 0.512099 0.763663 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Ba-Bi-Ce-O-Sr",
"density": 6.572173242958403,
"density_atomic": 0.059068957369217,
"volume": 338.5873204937037,
"volume_molar": 10.195102517821583,
"formula_full": "Ba2 Sr2 Ce2 Bi2 O12",
"formula_reduced": "BaSrCeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -144.31270278,
"energy_per_atom": -7.215635139,
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"updated_at": "2021-11-28T01:36:10.042000Z",
"spacegroup": 2
},
{
"id": "mp-762336",
"created_at": "2022-09-04T14:42:42.568447Z",
"structure_string": "Li4 Sb4 P16 O48\n1.0\n9.285424 0.000000 0.000000\n0.000000 10.084067 0.000000\n0.000000 7.022558 10.253382\nLi Sb P O\n4 4 16 48\ndirect\n0.319432 0.758712 0.518013 Li\n0.819432 0.241288 0.981987 Li\n0.180568 0.758712 0.018013 Li\n0.680568 0.241288 0.481987 Li\n0.092875 0.198850 0.253757 Sb\n0.407125 0.198850 0.753757 Sb\n0.592875 0.801150 0.246243 Sb\n0.907125 0.801150 0.746243 Sb\n0.682839 0.770868 0.549671 P\n0.623836 0.290981 0.200893 P\n0.505826 0.493690 0.738729 P\n0.005826 0.506310 0.761271 P\n0.383184 0.109326 0.160700 P\n0.883184 0.890674 0.339300 P\n0.182839 0.229132 0.950329 P\n0.876164 0.290981 0.700893 P\n0.123836 0.709019 0.299107 P\n0.817161 0.770868 0.049671 P\n0.116816 0.109326 0.660700 P\n0.616816 0.890674 0.839300 P\n0.994174 0.493690 0.238729 P\n0.494174 0.506310 0.261271 P\n0.376164 0.709019 0.799107 P\n0.317161 0.229132 0.450329 P\n0.760321 0.860188 0.600681 O\n0.322638 0.792360 0.663555 O\n0.463125 0.544724 0.834023 O\n0.658494 0.588177 0.673175 O\n0.037364 0.687659 0.671516 O\n0.711824 0.331114 0.086194 O\n0.474932 0.197512 0.205651 O\n0.900370 0.467700 0.866144 O\n0.400370 0.532300 0.633856 O\n0.309892 0.255221 0.027193 O\n0.537364 0.312341 0.828484 O\n0.977857 0.988358 0.372593 O\n0.158494 0.411823 0.826825 O\n0.552536 0.844258 0.467916 O\n0.963125 0.455276 0.665977 O\n0.764384 0.980849 0.241723 O\n0.264384 0.019151 0.258277 O\n0.052536 0.155742 0.032084 O\n0.477857 0.011642 0.127407 O\n0.809892 0.744779 0.472807 O\n0.822638 0.207640 0.836445 O\n0.260321 0.139812 0.899319 O\n0.788176 0.331114 0.586194 O\n0.974932 0.802488 0.294349 O\n0.025068 0.197512 0.705651 O\n0.211824 0.668886 0.413806 O\n0.739679 0.860188 0.100681 O\n0.177362 0.792360 0.163555 O\n0.190108 0.255221 0.527193 O\n0.522143 0.988358 0.872593 O\n0.947464 0.844258 0.967916 O\n0.735616 0.980849 0.741723 O\n0.235616 0.019151 0.758277 O\n0.036875 0.544724 0.334023 O\n0.447464 0.155742 0.532084 O\n0.841506 0.588177 0.173175 O\n0.022143 0.011642 0.627407 O\n0.462636 0.687659 0.171516 O\n0.690108 0.744779 0.972807 O\n0.599630 0.467700 0.366144 O\n0.099630 0.532300 0.133856 O\n0.525068 0.802488 0.794349 O\n0.288176 0.668886 0.913806 O\n0.962636 0.312341 0.328484 O\n0.341506 0.411823 0.326825 O\n0.536875 0.455276 0.165977 O\n0.677362 0.207640 0.336445 O\n0.239679 0.139812 0.399319 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
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],
"chemical_system": "Li-O-P-Sb",
"density": 3.0758351349750663,
"density_atomic": 0.074994237954422,
"volume": 960.0737598501667,
"volume_molar": 8.030137946944638,
"formula_full": "Li4 Sb4 P16 O48",
"formula_reduced": "LiSb(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -523.98140571,
"energy_per_atom": -7.27751952375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:51.979000Z",
"spacegroup": 14
},
{
"id": "mp-1040380",
"created_at": "2022-09-04T14:42:27.426108Z",
"structure_string": "K1 Mg30 B1 O31\n1.0\n8.664592 0.000000 0.000000\n0.000000 8.742877 0.000000\n0.000000 0.000000 8.357660\nK Mg B O\n1 30 1 31\ndirect\n0.995496 0.000000 0.000000 K\n0.997531 0.500000 0.000000 Mg\n0.994699 0.500000 0.500000 Mg\n0.496307 0.000000 0.000000 Mg\n0.499191 0.000000 0.500000 Mg\n0.499798 0.500000 0.000000 Mg\n0.501992 0.500000 0.500000 Mg\n0.000102 0.261110 0.256938 Mg\n0.000102 0.261110 0.743062 Mg\n0.000102 0.738890 0.256938 Mg\n0.000102 0.738890 0.743062 Mg\n0.497838 0.251044 0.250859 Mg\n0.497838 0.251044 0.749141 Mg\n0.497838 0.748956 0.250859 Mg\n0.497838 0.748956 0.749141 Mg\n0.254474 0.000000 0.250216 Mg\n0.254474 0.000000 0.749784 Mg\n0.250235 0.500000 0.248255 Mg\n0.250235 0.500000 0.751745 Mg\n0.735850 0.000000 0.258262 Mg\n0.735850 0.000000 0.741738 Mg\n0.748306 0.500000 0.250935 Mg\n0.748306 0.500000 0.749065 Mg\n0.249669 0.252693 0.000000 Mg\n0.245826 0.262745 0.500000 Mg\n0.249669 0.747307 0.000000 Mg\n0.245826 0.737255 0.500000 Mg\n0.747422 0.250589 0.000000 Mg\n0.756404 0.241149 0.500000 Mg\n0.747422 0.749411 0.000000 Mg\n0.756404 0.758851 0.500000 Mg\n0.076485 0.000000 0.500000 B\n0.267246 0.000000 0.000000 O\n0.253971 0.500000 0.000000 O\n0.254506 0.500000 0.500000 O\n0.724548 0.000000 0.000000 O\n0.726421 0.000000 0.500000 O\n0.744425 0.500000 0.000000 O\n0.744843 0.500000 0.500000 O\n0.247404 0.248534 0.250307 O\n0.247404 0.248534 0.749693 O\n0.247404 0.751466 0.250307 O\n0.247404 0.751466 0.749693 O\n0.752331 0.244324 0.250120 O\n0.752331 0.244324 0.749880 O\n0.752331 0.755676 0.250120 O\n0.752331 0.755676 0.749880 O\n0.019192 0.000000 0.339076 O\n0.019192 0.000000 0.660924 O\n0.998665 0.500000 0.250067 O\n0.998665 0.500000 0.749933 O\n0.491620 0.000000 0.254642 O\n0.491620 0.000000 0.745358 O\n0.499983 0.500000 0.250710 O\n0.499983 0.500000 0.749290 O\n-0.000270 0.270515 0.000000 O\n0.001358 0.272673 0.500000 O\n-0.000270 0.729485 0.000000 O\n0.001358 0.727327 0.500000 O\n0.498413 0.253672 0.000000 O\n0.493773 0.249879 0.500000 O\n0.498413 0.746328 0.000000 O\n0.493773 0.750121 0.500000 O\n",
"nsites": 63,
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"elements": [
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],
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"density": 3.34415162241727,
"density_atomic": 0.09950693835860627,
"volume": 633.121680148158,
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"formula_full": "K1 Mg30 B1 O31",
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"energy": -390.11025459,
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"updated_at": "2021-11-28T01:35:47.458000Z",
"spacegroup": 25
},
{
"id": "mp-1522804",
"created_at": "2022-09-04T14:42:27.395422Z",
"structure_string": "Ba2 Sr2 Sm2 Sb2 O12\n1.0\n6.028732 0.006091 0.013349\n0.009331 6.033923 -0.015282\n0.022770 -0.017978 8.519310\nBa Sr Sm Sb O\n2 2 2 2 12\ndirect\n0.996176 0.017125 0.249926 Ba\n0.003824 0.982875 0.750074 Ba\n0.504514 0.528308 0.252034 Sr\n0.495486 0.471692 0.747966 Sr\n0.500000 -0.000000 -0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.000000 0.500000 -0.000000 Sb\n0.500000 -0.000000 0.500000 Sb\n0.207980 0.241200 0.968878 O\n0.300678 0.733729 0.536784 O\n0.792020 0.758800 0.031122 O\n0.699322 0.266271 0.463216 O\n0.261483 0.703760 0.960743 O\n0.240331 0.207865 0.524238 O\n0.738517 0.296240 0.039257 O\n0.759669 0.792135 0.475762 O\n0.447890 0.969523 0.267030 O\n0.072738 0.499847 0.232411 O\n0.552110 0.030477 0.732970 O\n0.927262 0.500153 0.767589 O\n",
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"elements": [
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"volume": 309.90214883325064,
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"formula_full": "Ba2 Sr2 Sm2 Sb2 O12",
"formula_reduced": "BaSrSmSbO6",
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{
"id": "mp-755375",
"created_at": "2022-09-04T14:42:38.191234Z",
"structure_string": "Lu4 Pb4 O14\n1.0\n0.000000 5.323352 5.323352\n5.323352 0.000000 5.323352\n5.323352 5.323352 0.000000\nLu Pb O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Lu\n0.625000 0.625000 0.625000 Lu\n0.625000 0.125000 0.625000 Lu\n0.125000 0.625000 0.625000 Lu\n0.125000 0.125000 0.125000 Pb\n0.625000 0.125000 0.125000 Pb\n0.125000 0.125000 0.625000 Pb\n0.125000 0.625000 0.125000 Pb\n0.021137 0.478863 0.478863 O\n0.771137 0.771137 0.228863 O\n0.771137 0.228863 0.228863 O\n0.478863 0.021137 0.478863 O\n0.750000 0.750000 0.750000 O\n0.021137 0.478863 0.021137 O\n0.021137 0.021137 0.478863 O\n0.228863 0.771137 0.228863 O\n0.228863 0.228863 0.771137 O\n0.771137 0.228863 0.771137 O\n0.500000 0.500000 0.500000 O\n0.478863 0.021137 0.021137 O\n0.478863 0.478863 0.021137 O\n0.228863 0.771137 0.771137 O\n",
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"elements": [
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"formula_full": "Lu4 Pb4 O14",
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"spacegroup": 227
},
{
"id": "mp-1026611",
"created_at": "2022-09-04T14:42:42.763921Z",
"structure_string": "Cs1 Mg14 B1\n1.0\n6.722581 0.206673 0.000000\n-3.182307 5.511916 0.000000\n0.000000 0.000000 10.369326\nCs Mg B\n1 14 1\ndirect\n0.101425 0.300712 0.125000 Cs\n0.173134 0.336567 0.625000 Mg\n0.161122 0.830560 0.625000 Mg\n0.611509 0.307056 0.125000 Mg\n0.659821 0.336944 0.625000 Mg\n0.611509 0.804451 0.125000 Mg\n0.659821 0.822876 0.625000 Mg\n0.341911 0.156389 0.379390 Mg\n0.341911 0.156389 0.870610 Mg\n0.341911 0.685523 0.379390 Mg\n0.341911 0.685523 0.870610 Mg\n0.817535 0.158768 0.400973 Mg\n0.817535 0.158768 0.849027 Mg\n0.847481 0.673741 0.355311 Mg\n0.847481 0.673741 0.894689 Mg\n0.323985 0.911992 0.125000 B\n",
"nsites": 16,
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"density": 2.0551911610235045,
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"volume": 391.0480087335682,
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"formula_full": "Cs1 Mg14 B1",
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},
{
"id": "mp-1520449",
"created_at": "2022-09-04T14:42:37.863313Z",
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{
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