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{
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"structure_string": "Ca4 Fe4 Ni4 P8 O36\n1.0\n6.455248 0.000000 0.000000\n0.000000 7.440271 0.000000\n0.000000 0.000000 14.277966\nCa Fe Ni P O\n4 4 4 8 36\ndirect\n0.250000 0.117057 0.719690 Ca\n0.250000 0.382943 0.219690 Ca\n0.750000 0.882943 0.280310 Ca\n0.750000 0.617057 0.780310 Ca\n0.250000 0.651279 0.619288 Fe\n0.750000 0.348721 0.380712 Fe\n0.750000 0.151279 0.880712 Fe\n0.250000 0.848721 0.119288 Fe\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.750000 0.646003 0.563806 P\n0.250000 0.353997 0.436194 P\n0.250000 0.146003 0.936194 P\n0.750000 0.853997 0.063806 P\n0.250000 0.611931 0.809000 P\n0.750000 0.388069 0.191000 P\n0.750000 0.111931 0.691000 P\n0.250000 0.888069 0.309000 P\n0.552138 0.394878 0.130987 O\n0.052138 0.605122 0.869013 O\n0.447862 0.894878 0.369013 O\n0.947862 0.105122 0.630987 O\n0.447862 0.605122 0.869013 O\n0.947862 0.394878 0.130987 O\n0.552138 0.105122 0.630987 O\n0.052138 0.894878 0.369013 O\n0.750000 0.666927 0.015187 O\n0.250000 0.333073 0.984813 O\n0.250000 0.166927 0.484813 O\n0.750000 0.833073 0.515187 O\n0.250000 0.871190 0.554120 O\n0.750000 0.128810 0.445880 O\n0.750000 0.371190 0.945880 O\n0.250000 0.628810 0.054120 O\n0.250000 0.786530 0.747407 O\n0.750000 0.213470 0.252593 O\n0.750000 0.286530 0.752593 O\n0.250000 0.713470 0.247407 O\n0.938573 0.865816 0.131765 O\n0.438573 0.134184 0.868235 O\n0.061427 0.365816 0.368235 O\n0.561427 0.634184 0.631765 O\n0.061427 0.134184 0.868235 O\n0.561427 0.865816 0.131765 O\n0.938573 0.634184 0.631765 O\n0.438573 0.365816 0.368235 O\n0.250000 0.038631 0.231805 O\n0.750000 0.961369 0.768195 O\n0.750000 0.538631 0.268195 O\n0.250000 0.461369 0.731805 O\n0.250000 0.001047 0.010682 O\n0.750000 0.998953 0.989318 O\n0.750000 0.501047 0.489318 O\n0.250000 0.498953 0.510682 O\n",
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{
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"created_at": "2022-09-04T14:47:07.318053Z",
"structure_string": "Na4 V2 O6\n1.0\n2.651942 4.711318 0.016229\n-2.651935 4.711314 -0.016232\n-1.768815 -0.000003 5.408203\nNa V O\n4 2 6\ndirect\n0.159272 0.159271 0.500003 Na\n0.840731 0.840723 0.500002 Na\n0.500000 0.499997 0.500003 Na\n0.000000 0.000001 0.999999 Na\n0.661327 0.661327 0.000000 V\n0.338674 0.338673 0.000001 V\n0.303656 0.696342 0.796408 O\n0.088702 0.541114 0.200666 O\n0.458888 0.911299 0.200660 O\n0.911293 0.458895 0.799333 O\n0.541112 0.088707 0.799333 O\n0.696344 0.303651 0.203594 O\n",
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"formula_full": "Na4 V2 O6",
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},
{
"id": "mp-1094770",
"created_at": "2022-09-04T14:47:07.330465Z",
"structure_string": "Mg2 Zr2\n1.0\n3.265407 0.000000 0.000000\n0.000000 5.108513 0.000000\n0.000000 0.000000 5.319925\nMg Zr\n2 2\ndirect\n0.000000 0.750000 0.188070 Mg\n0.000000 0.250000 0.811930 Mg\n0.500000 0.250000 0.307331 Zr\n0.500000 0.750000 0.692669 Zr\n",
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{
"id": "mp-752819",
"created_at": "2022-09-04T14:47:07.376346Z",
"structure_string": "Li13 Mn2 O12\n1.0\n5.641714 0.006894 0.040346\n2.805341 4.946379 -0.182716\n0.078779 -3.042859 9.189928\nLi Mn O\n13 2 12\ndirect\n0.008004 0.353370 0.873342 Li\n0.999204 0.690662 0.745012 Li\n0.013300 0.739783 0.463863 Li\n0.488472 0.975030 0.117523 Li\n0.459533 0.375385 0.039149 Li\n0.535949 0.324418 0.753005 Li\n0.556095 0.303223 0.365079 Li\n0.452161 0.663815 0.622552 Li\n0.460376 0.694877 0.261121 Li\n0.509085 0.927592 0.861343 Li\n0.979032 0.268167 0.541253 Li\n0.000158 0.324522 0.256285 Li\n0.976316 0.674411 0.135626 Li\n0.011540 0.998799 0.000470 Mn\n0.495337 0.003307 0.504781 Mn\n0.187667 0.239994 0.041053 O\n0.233538 0.251672 0.685901 O\n0.250950 0.239850 0.395612 O\n0.250459 0.791614 0.113940 O\n0.285320 0.753494 0.820101 O\n0.325933 0.774925 0.460236 O\n0.666494 0.230296 0.544143 O\n0.713056 0.257490 0.174712 O\n0.772972 0.198101 0.883508 O\n0.738465 0.763276 0.610646 O\n0.759190 0.763059 0.318253 O\n0.833362 0.771676 0.960534 O\n",
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"elements": [
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"volume": 252.78000945156523,
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"formula_full": "Li13 Mn2 O12",
"formula_reduced": "Li13Mn2O12",
"formula_anonymous": "A2B12C13",
"energy": -154.25347634000002,
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"spacegroup": 1
},
{
"id": "mp-1184005",
"created_at": "2022-09-04T14:47:08.086873Z",
"structure_string": "Ga1 Cu1 Ni2\n1.0\n0.000000 2.860128 2.860128\n2.860128 0.000000 2.860128\n2.860128 2.860128 0.000000\nGa Cu Ni\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Cu\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n",
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"formula_full": "Ga1 Cu1 Ni2",
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},
{
"id": "mp-1197353",
"created_at": "2022-09-04T14:47:10.110256Z",
"structure_string": "Ba8 Li2 Ga10 Se24\n1.0\n13.900870 0.000000 0.000000\n0.000000 13.900870 0.000000\n0.000000 0.000000 6.580245\nBa Li Ga Se\n8 2 10 24\ndirect\n0.521167 0.196851 0.951850 Ba\n0.021167 0.303149 0.548150 Ba\n0.478833 0.803149 0.951850 Ba\n0.978833 0.696851 0.548150 Ba\n0.803149 0.521167 0.048150 Ba\n0.696851 0.021167 0.451850 Ba\n0.196851 0.478833 0.048150 Ba\n0.303149 0.978833 0.451850 Ba\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.745876 0.359072 0.552484 Ga\n0.245876 0.140928 0.947516 Ga\n0.254124 0.640928 0.552484 Ga\n0.754124 0.859072 0.947516 Ga\n0.640928 0.745876 0.447516 Ga\n0.859072 0.245876 0.052484 Ga\n0.359072 0.254124 0.447516 Ga\n0.140928 0.754124 0.052484 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.859778 0.486487 0.546061 Se\n0.359778 0.013513 0.953939 Se\n0.140222 0.513513 0.546061 Se\n0.640222 0.986487 0.953939 Se\n0.513513 0.859778 0.453939 Se\n0.986487 0.359778 0.046061 Se\n0.486487 0.140222 0.453939 Se\n0.013513 0.640222 0.046061 Se\n0.803440 0.208568 0.709033 Se\n0.303440 0.291432 0.790967 Se\n0.196560 0.791432 0.709033 Se\n0.696560 0.708568 0.790967 Se\n0.791432 0.803440 0.290967 Se\n0.708568 0.303440 0.209033 Se\n0.208568 0.196560 0.290967 Se\n0.291432 0.696560 0.209033 Se\n0.599283 0.408624 0.737648 Se\n0.099283 0.091376 0.762352 Se\n0.400717 0.591376 0.737648 Se\n0.900717 0.908624 0.762352 Se\n0.591376 0.599283 0.262352 Se\n0.908624 0.099283 0.237648 Se\n0.408624 0.400717 0.262352 Se\n0.091376 0.900717 0.237648 Se\n",
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"formula_full": "Ba8 Li2 Ga10 Se24",
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{
"id": "mp-632403",
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"structure_string": "Cd1 Cl2\n1.0\n2.965773 2.976187 0.000000\n-2.965773 2.976187 0.000000\n0.000000 0.132226 4.993606\nCd Cl\n1 2\ndirect\n0.159090 0.840910 0.000000 Cd\n0.669469 0.828108 0.728591 Cl\n0.171892 0.330531 0.271409 Cl\n",
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{
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"structure_string": "Cs4 Ti2 O6\n1.0\n3.878462 -5.644702 0.000000\n3.878462 5.644702 0.000000\n0.000000 0.000000 5.604489\nCs Ti O\n4 2 6\ndirect\n0.505093 0.182193 0.750000 Cs\n0.817807 0.494907 0.250000 Cs\n0.494907 0.817807 0.250000 Cs\n0.182193 0.505093 0.750000 Cs\n0.076491 0.076491 0.250000 Ti\n0.923509 0.923509 0.750000 Ti\n0.887559 0.112441 0.000000 O\n0.887559 0.112441 0.500000 O\n0.693251 0.693251 0.750000 O\n0.306749 0.306749 0.250000 O\n0.112441 0.887559 0.000000 O\n0.112441 0.887559 0.500000 O\n",
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{
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{
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"structure_string": "Ti20 Al3 Si9\n1.0\n5.170074 0.000000 0.000000\n0.000000 7.551824 0.000000\n0.000000 0.011023 13.050674\nTi Al Si\n20 3 9\ndirect\n0.753765 0.006043 0.666651 Ti\n0.751885 0.502537 0.170111 Ti\n0.753631 0.495989 0.830464 Ti\n0.751886 0.002624 0.330350 Ti\n0.246369 0.495989 0.830464 Ti\n0.248114 0.002624 0.330350 Ti\n0.246235 0.006043 0.666651 Ti\n0.248115 0.502537 0.170111 Ti\n0.500000 0.256149 0.499539 Ti\n0.500000 0.756788 0.003418 Ti\n0.500000 0.615887 0.621721 Ti\n0.500000 0.120439 0.127151 Ti\n0.500000 0.124371 0.874978 Ti\n0.500000 0.619828 0.374125 Ti\n0.000000 0.744774 0.499884 Ti\n0.000000 0.244928 0.000272 Ti\n0.000000 0.877211 0.878050 Ti\n0.000000 0.375314 0.374416 Ti\n0.000000 0.374713 0.625117 Ti\n0.000000 0.874552 0.125816 Ti\n0.500000 0.394318 0.000995 Al\n0.500000 0.892272 0.499484 Al\n0.500000 0.801475 0.802228 Al\n0.500000 0.303134 0.304121 Si\n0.500000 0.303011 0.695450 Si\n0.500000 0.803546 0.197508 Si\n0.000000 0.606681 0.999847 Si\n0.000000 0.106909 0.498578 Si\n0.000000 0.699610 0.696503 Si\n0.000000 0.197462 0.194650 Si\n0.000000 0.194096 0.805677 Si\n0.000000 0.698135 0.305313 Si\n",
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