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{
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{
"id": "mp-755560",
"created_at": "2022-09-04T14:40:07.568655Z",
"structure_string": "Li2 Mn1 V3 O8\n1.0\n5.181323 -2.953207 0.000000\n5.181323 2.953207 0.000000\n3.498079 0.000000 4.830216\nLi Mn V O\n2 1 3 8\ndirect\n0.872350 0.872350 0.872350 Li\n0.127650 0.127650 0.127650 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.736466 0.736466 0.736466 O\n0.286075 0.732937 0.732937 O\n0.732937 0.732937 0.286075 O\n0.732937 0.286075 0.732937 O\n0.267063 0.713925 0.267063 O\n0.267063 0.267063 0.713925 O\n0.713925 0.267063 0.267063 O\n0.263534 0.263534 0.263534 O\n",
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{
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"structure_string": "Mn4 P4 O16\n1.0\n5.623529 0.000000 0.000000\n1.457614 6.160197 0.000000\n1.729586 1.900140 9.362805\nMn P O\n4 4 16\ndirect\n0.871031 0.394817 0.326160 Mn\n0.725524 0.324426 0.921525 Mn\n0.128969 0.605183 0.673840 Mn\n0.274476 0.675574 0.078475 Mn\n0.184658 0.199220 0.049062 P\n0.684396 0.667669 0.585122 P\n0.815342 0.800780 0.950938 P\n0.315604 0.332331 0.414878 P\n0.100699 0.231786 0.901146 O\n0.378969 0.350755 0.039668 O\n0.412552 0.742415 0.645055 O\n0.621031 0.649245 0.960332 O\n0.847070 0.836536 0.574230 O\n0.587448 0.257585 0.354945 O\n0.950145 0.290310 0.143984 O\n0.182895 0.530448 0.301892 O\n0.305771 0.960072 0.108862 O\n0.152930 0.163464 0.425770 O\n0.694229 0.039928 0.891138 O\n0.817105 0.469552 0.698108 O\n0.049855 0.709690 0.856016 O\n0.697881 0.601201 0.440493 O\n0.302119 0.398799 0.559507 O\n0.899301 0.768214 0.098854 O\n",
"nsites": 24,
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],
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"volume": 324.34672594835666,
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"formula_full": "Mn4 P4 O16",
"formula_reduced": "MnPO4",
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"updated_at": "2021-11-28T01:35:03.828000Z",
"spacegroup": 2
},
{
"id": "mp-1195803",
"created_at": "2022-09-04T14:40:02.206425Z",
"structure_string": "Na12 Nb12 O36\n1.0\n5.613677 0.000000 0.000000\n0.000000 5.653924 0.000000\n0.000000 0.000000 23.805242\nNa Nb O\n12 12 36\ndirect\n0.988550 0.005277 0.250000 Na\n0.511450 0.505277 0.250000 Na\n0.011450 0.994723 0.750000 Na\n0.488550 0.494723 0.750000 Na\n0.503835 0.517346 0.084360 Na\n0.996165 0.017346 0.415640 Na\n0.496165 0.482654 0.584360 Na\n0.003835 0.982654 0.915640 Na\n0.496165 0.482654 0.915640 Na\n0.003835 0.982654 0.584360 Na\n0.503835 0.517346 0.415640 Na\n0.996165 0.017346 0.084360 Na\n0.000000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.005875 0.521886 0.333261 Nb\n0.494125 0.021886 0.166739 Nb\n0.994125 0.478114 0.833261 Nb\n0.505875 0.978114 0.666739 Nb\n0.994125 0.478114 0.666739 Nb\n0.505875 0.978114 0.833261 Nb\n0.005875 0.521886 0.166739 Nb\n0.494125 0.021886 0.333261 Nb\n0.950183 0.494182 0.250000 O\n0.549817 0.994182 0.250000 O\n0.049817 0.505818 0.750000 O\n0.450183 0.005818 0.750000 O\n0.447449 0.987982 0.083704 O\n0.052551 0.487982 0.416296 O\n0.552551 0.012018 0.583704 O\n0.947449 0.512018 0.916296 O\n0.552551 0.012018 0.916296 O\n0.947449 0.512018 0.583704 O\n0.447449 0.987982 0.416296 O\n0.052551 0.487982 0.083704 O\n0.744480 0.743929 0.009510 O\n0.755520 0.243929 0.490490 O\n0.255520 0.256071 0.509510 O\n0.244480 0.756071 0.990490 O\n0.255520 0.256071 0.990490 O\n0.244480 0.756071 0.509510 O\n0.744480 0.743929 0.490490 O\n0.755520 0.243929 0.009510 O\n0.792519 0.782329 0.341212 O\n0.707481 0.282329 0.158788 O\n0.207481 0.217671 0.841212 O\n0.292519 0.717671 0.658788 O\n0.207481 0.217671 0.658788 O\n0.292519 0.717671 0.841212 O\n0.792519 0.782329 0.158788 O\n0.707481 0.282329 0.341212 O\n0.794361 0.801213 0.675015 O\n0.705639 0.301213 0.824985 O\n0.205639 0.198787 0.175015 O\n0.294361 0.698787 0.324985 O\n0.205639 0.198787 0.324985 O\n0.294361 0.698787 0.175015 O\n0.794361 0.801213 0.824985 O\n0.705639 0.301213 0.675015 O\n",
"nsites": 60,
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"elements": [
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],
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"density": 4.322393844410946,
"density_atomic": 0.07941110927419917,
"volume": 755.5617916483899,
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"formula_full": "Na12 Nb12 O36",
"formula_reduced": "NaNbO3",
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"updated_at": "2021-11-28T01:34:44.054000Z",
"spacegroup": 62
},
{
"id": "mp-640345",
"created_at": "2022-09-04T14:39:58.398379Z",
"structure_string": "Cs2 Mn1 Fe1 C6 N6\n1.0\n0.000000 5.035449 5.035449\n5.035449 0.000000 5.035449\n5.035449 5.035449 0.000000\nCs Mn Fe C N\n2 1 1 6 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n0.812204 0.187796 0.187796 C\n0.812204 0.187796 0.812204 C\n0.812204 0.812204 0.187796 C\n0.187796 0.187796 0.812204 C\n0.187796 0.812204 0.187796 C\n0.187796 0.812204 0.812204 C\n0.305174 0.694826 0.694826 N\n0.305174 0.305174 0.694826 N\n0.694826 0.305174 0.305174 N\n0.694826 0.305174 0.694826 N\n0.694826 0.694826 0.305174 N\n0.305174 0.694826 0.305174 N\n",
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"elements": [
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],
"chemical_system": "C-Cs-Fe-Mn-N",
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"density_atomic": 0.06265783458584648,
"volume": 255.3551380406972,
"volume_molar": 9.611153656689433,
"formula_full": "Cs2 Mn1 Fe1 C6 N6",
"formula_reduced": "Cs2MnFe(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -129.23634978,
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"updated_at": "2021-11-28T01:34:50.755000Z",
"spacegroup": 225
},
{
"id": "mp-557653",
"created_at": "2022-09-04T14:39:58.494806Z",
"structure_string": "Si4 O8\n1.0\n5.659033 0.000000 0.000000\n0.000000 4.946422 0.000000\n0.000000 1.720916 5.107229\nSi O\n4 8\ndirect\n0.500000 0.543955 0.460729 Si\n0.000000 0.529593 0.488003 Si\n0.000000 0.958036 0.775137 Si\n0.500000 0.012944 0.971463 Si\n0.754980 0.455825 0.357887 O\n0.737558 0.859461 0.898507 O\n0.500000 0.356929 0.783977 O\n0.262442 0.859461 0.898507 O\n0.500000 0.900909 0.301200 O\n0.245020 0.455825 0.357887 O\n0.000000 0.849180 0.514559 O\n0.000000 0.289983 0.775124 O\n",
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"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 2.7915883146405287,
"density_atomic": 0.08393875495202276,
"volume": 142.96137709999263,
"volume_molar": 7.174446134496636,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -96.92725442999998,
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"spacegroup": 6
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{
"id": "mp-1516671",
"created_at": "2022-09-04T14:42:59.540050Z",
"structure_string": "Ba4 Sm4 Eu4 Sb4 O24\n1.0\n8.519200 0.000000 0.000000\n0.000000 8.522160 0.000000\n0.000000 0.000000 8.507854\nBa Sm Eu Sb O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.252776 0.250647 0.250614 Sm\n0.747224 0.749353 0.250614 Sm\n0.747224 0.250647 0.749386 Sm\n0.252776 0.749353 0.749386 Sm\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 -0.000000 Eu\n0.500000 0.000000 -0.000000 Eu\n0.746559 0.749001 0.749994 Sb\n0.253441 0.250999 0.749994 Sb\n0.253441 0.749001 0.250006 Sb\n0.746559 0.250999 0.250006 Sb\n0.982048 0.224421 0.272980 O\n0.017952 0.775579 0.272980 O\n0.017952 0.224421 0.727020 O\n0.982048 0.775579 0.727020 O\n0.285383 0.982764 0.216694 O\n0.285383 0.017236 0.783306 O\n0.714617 0.017236 0.216694 O\n0.714617 0.982764 0.783306 O\n0.227319 0.276312 0.984074 O\n0.772681 0.276312 0.015926 O\n0.227319 0.723688 0.015926 O\n0.772681 0.723688 0.984074 O\n0.516219 0.289757 0.216124 O\n0.483781 0.710243 0.216124 O\n0.483781 0.289757 0.783876 O\n0.516219 0.710243 0.783876 O\n0.219274 0.517532 0.289535 O\n0.219274 0.482468 0.710465 O\n0.780726 0.482468 0.289535 O\n0.780726 0.517532 0.710465 O\n0.289023 0.214892 0.518203 O\n0.710977 0.214892 0.481797 O\n0.289023 0.785108 0.481797 O\n0.710977 0.785108 0.518203 O\n",
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"formula_full": "Ba4 Sm4 Eu4 Sb4 O24",
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{
"id": "mp-776587",
"created_at": "2022-09-04T14:39:32.680514Z",
"structure_string": "Li6 Mn9 B9 O27\n1.0\n4.125745 -7.145999 0.000000\n4.125745 7.145999 0.000000\n0.000000 0.000000 9.467231\nLi Mn B O\n6 9 9 27\ndirect\n0.297399 0.287590 0.167393 Li\n0.293819 0.267889 0.499403 Li\n0.974070 0.706181 0.832736 Li\n0.990192 0.702601 0.500726 Li\n0.732111 0.025930 0.166069 Li\n0.712410 0.009808 0.834059 Li\n0.005714 0.370875 0.335514 Mn\n0.016113 0.396169 0.001728 Mn\n0.003540 0.346253 0.670153 Mn\n0.342713 0.996460 0.003486 Mn\n0.365161 0.994286 0.668847 Mn\n0.380056 0.983887 0.335062 Mn\n0.603831 0.619944 0.668395 Mn\n0.629125 0.634839 0.002180 Mn\n0.653747 0.657287 0.336819 Mn\n0.023423 0.005803 0.327503 B\n0.661433 0.333680 0.498951 B\n0.666320 0.327753 0.165618 B\n0.982381 0.976577 0.660836 B\n0.672247 0.338567 0.832285 B\n0.994197 0.017619 0.994170 B\n0.321422 0.663864 0.837827 B\n0.336136 0.657557 0.504494 B\n0.342443 0.678578 0.171161 B\n0.184329 0.117937 0.014360 O\n0.172852 0.075926 0.640697 O\n0.220405 0.111875 0.328845 O\n0.577369 0.443892 0.509440 O\n0.587811 0.440721 0.169102 O\n0.598220 0.457263 0.820831 O\n0.542737 0.140957 0.487498 O\n0.556108 0.133477 0.176107 O\n0.559279 0.147090 0.835769 O\n0.903074 0.827148 0.974030 O\n0.933608 0.815671 0.347693 O\n0.891470 0.779595 0.662178 O\n0.852910 0.412189 0.502435 O\n0.859043 0.401780 0.154165 O\n0.866523 0.422631 0.842773 O\n0.888125 0.108530 0.995511 O\n0.882063 0.066392 0.681026 O\n0.924074 0.096926 0.307364 O\n0.250198 0.784097 0.839952 O\n0.266432 0.780327 0.488449 O\n0.267347 0.795433 0.185711 O\n0.204567 0.471914 0.852378 O\n0.215903 0.466100 0.506619 O\n0.219673 0.486105 0.155115 O\n0.513895 0.733568 0.821782 O\n0.528086 0.732653 0.519044 O\n0.533900 0.749802 0.173286 O\n",
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"formula_full": "Li6 Mn9 B9 O27",
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"spacegroup": 145
},
{
"id": "mp-555549",
"created_at": "2022-09-04T14:44:18.081098Z",
"structure_string": "Ba1 Mo1 P2 O8\n1.0\n2.680057 4.194821 0.000000\n-2.680057 4.194821 0.000000\n0.000000 0.615762 7.961640\nBa Mo P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mo\n0.367707 0.367707 0.288341 P\n0.632293 0.632293 0.711659 P\n0.290479 0.766673 0.689325 O\n0.688824 0.688824 0.888475 O\n0.709521 0.233327 0.310675 O\n0.234028 0.234028 0.434635 O\n0.765972 0.765972 0.565365 O\n0.233327 0.709521 0.310675 O\n0.311176 0.311176 0.111525 O\n0.766673 0.290479 0.689325 O\n",
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},
{
"id": "mp-689140",
"created_at": "2022-09-04T14:40:27.660228Z",
"structure_string": "Pb2 W2 O8\n1.0\n5.557954 0.000000 0.000000\n-0.035499 5.587787 0.000000\n-2.776605 -2.744493 6.142427\nPb W O\n2 2 8\ndirect\n0.627793 0.876270 0.248966 Pb\n0.369187 0.126523 0.753758 Pb\n0.123715 0.376533 0.248394 W\n0.879217 0.617108 0.747374 W\n0.267842 0.426676 0.075085 O\n0.081348 0.695103 0.417278 O\n0.661523 0.761712 0.574189 O\n0.718034 0.578231 0.913460 O\n0.339330 0.213763 0.406460 O\n0.195804 0.842914 0.909504 O\n0.797304 0.168142 0.092923 O\n0.932689 0.295689 0.591129 O\n",
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