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{
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"results": [
{
"id": "mp-857353",
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"structure_string": "Li2 Fe2 Si8 O20\n1.0\n5.258515 0.000000 0.000000\n0.000000 7.854725 0.000000\n0.000000 4.673024 11.142185\nLi Fe Si O\n2 2 8 20\ndirect\n0.254049 0.500000 0.750000 Li\n0.745951 0.500000 0.250000 Li\n0.753635 0.500000 0.750000 Fe\n0.246365 0.500000 0.250000 Fe\n0.479193 0.794019 0.500120 Si\n0.019973 0.205964 0.647663 Si\n0.019973 0.794036 0.852337 Si\n0.479193 0.205981 0.999880 Si\n0.520807 0.794019 0.000120 Si\n0.980027 0.205964 0.147663 Si\n0.980027 0.794036 0.352337 Si\n0.520807 0.205981 0.499880 Si\n0.500000 0.000000 0.500000 O\n0.514382 0.638755 0.635114 O\n0.993186 0.360332 0.705881 O\n0.804442 0.236468 0.544370 O\n0.304955 0.228679 0.590237 O\n0.993186 0.639668 0.794119 O\n0.514382 0.361245 0.864886 O\n0.984604 0.000000 0.750000 O\n0.304955 0.771321 0.909763 O\n0.195558 0.236468 0.044370 O\n0.804442 0.763532 0.955630 O\n0.695045 0.228679 0.090237 O\n0.500000 0.000000 0.000000 O\n0.015396 0.000000 0.250000 O\n0.485618 0.638755 0.135114 O\n0.006814 0.360332 0.205881 O\n0.695045 0.771321 0.409763 O\n0.195558 0.763532 0.455630 O\n0.006814 0.639668 0.294119 O\n0.485618 0.361245 0.364886 O\n",
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"formula_full": "Li2 Fe2 Si8 O20",
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},
{
"id": "mp-1043700",
"created_at": "2022-09-04T14:44:18.153646Z",
"structure_string": "Fe4 Si16 O40\n1.0\n7.356473 0.000000 0.000000\n0.000000 7.356473 0.000000\n0.000000 0.000000 15.678733\nFe Si O\n4 16 40\ndirect\n0.500000 0.000000 0.588018 Fe\n0.000000 0.500000 0.911982 Fe\n0.000000 0.500000 0.411982 Fe\n0.500000 0.000000 0.088018 Fe\n0.177172 0.256181 0.649514 Si\n0.822828 0.743819 0.649514 Si\n0.256181 0.177172 0.850486 Si\n0.756181 0.322828 0.649514 Si\n0.243819 0.677172 0.649514 Si\n0.322828 0.756181 0.850486 Si\n0.677172 0.243819 0.850486 Si\n0.743819 0.822828 0.850486 Si\n0.322828 0.243819 0.350486 Si\n0.677172 0.756181 0.350486 Si\n0.243819 0.322828 0.149514 Si\n0.743819 0.177172 0.350486 Si\n0.256181 0.822828 0.350486 Si\n0.177172 0.743819 0.149514 Si\n0.822828 0.256181 0.149514 Si\n0.756181 0.677172 0.149514 Si\n0.274232 0.101084 0.590870 O\n0.725768 0.898916 0.590870 O\n0.101084 0.274232 0.909130 O\n0.601084 0.225768 0.590870 O\n0.398916 0.774232 0.590870 O\n0.225768 0.601084 0.909130 O\n0.774232 0.398916 0.909130 O\n0.898916 0.725768 0.909130 O\n0.225768 0.398916 0.409130 O\n0.774232 0.601084 0.409130 O\n0.398916 0.225768 0.090870 O\n0.898916 0.274232 0.409130 O\n0.101084 0.725768 0.409130 O\n0.274232 0.898916 0.090870 O\n0.725768 0.101084 0.090870 O\n0.248389 0.039722 0.371051 O\n0.601084 0.774232 0.090870 O\n0.748389 0.539722 0.628949 O\n0.460278 0.251611 0.871051 O\n0.960278 0.248389 0.628949 O\n0.039722 0.751611 0.628949 O\n0.248389 0.960278 0.871051 O\n0.751611 0.039722 0.871051 O\n0.539722 0.748389 0.871051 O\n0.710202 0.710202 0.250000 O\n0.789798 0.210202 0.250000 O\n0.210202 0.789798 0.250000 O\n0.289798 0.289798 0.250000 O\n0.789798 0.789798 0.750000 O\n0.710202 0.289798 0.750000 O\n0.289798 0.710202 0.750000 O\n0.210202 0.210202 0.750000 O\n0.960278 0.751611 0.128949 O\n0.748389 0.460278 0.128949 O\n0.251611 0.539722 0.128949 O\n0.460278 0.748389 0.371051 O\n0.539722 0.251611 0.371051 O\n0.039722 0.248389 0.128949 O\n0.751611 0.960278 0.371051 O\n0.251611 0.460278 0.628949 O\n",
"nsites": 60,
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"elements": [
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],
"chemical_system": "Fe-O-Si",
"density": 2.5690482901358345,
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"volume": 848.4968904761861,
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"formula_full": "Fe4 Si16 O40",
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"energy": -482.25887461,
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"spacegroup": 130
},
{
"id": "mp-1245541",
"created_at": "2022-09-04T14:48:10.809237Z",
"structure_string": "Fe4 Si4 N8\n1.0\n6.172266 0.000000 -0.070342\n0.000000 5.541621 0.000000\n-2.256030 0.000000 4.489518\nFe Si N\n4 4 8\ndirect\n0.381382 0.837816 0.815083 Fe\n0.618618 0.337816 0.684917 Fe\n0.618618 0.162184 0.184917 Fe\n0.381382 0.662184 0.315083 Fe\n0.172756 0.368267 0.681612 Si\n0.827245 0.868267 0.818388 Si\n0.827245 0.631733 0.318388 Si\n0.172756 0.131733 0.181612 Si\n0.150410 0.866222 0.974612 N\n0.849590 0.366222 0.525388 N\n0.849590 0.133778 0.025388 N\n0.150410 0.633778 0.474612 N\n0.314062 0.353973 0.070532 N\n0.685938 0.853973 0.429468 N\n0.685938 0.646027 0.929468 N\n0.314062 0.146027 0.570532 N\n",
"nsites": 16,
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"elements": [
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"Si",
"N"
],
"chemical_system": "Fe-N-Si",
"density": 4.869929064974945,
"density_atomic": 0.10479319848827574,
"volume": 152.6816647531765,
"volume_molar": 5.746690478842248,
"formula_full": "Fe4 Si4 N8",
"formula_reduced": "FeSiN2",
"formula_anonymous": "ABC2",
"energy": -128.6035696,
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"updated_at": "2021-11-28T01:38:30.641000Z",
"spacegroup": 14
},
{
"id": "mp-1517918",
"created_at": "2022-09-04T14:44:43.068212Z",
"structure_string": "Ba2 Tb2 Nb2 Sn2 O12\n1.0\n5.949766 0.032711 -0.005394\n0.035005 5.986743 0.017059\n-0.006373 0.025955 8.498745\nBa Tb Nb Sn O\n2 2 2 2 12\ndirect\n0.995037 0.020322 0.250837 Ba\n0.004963 0.979678 0.749163 Ba\n0.500000 0.000000 -0.000000 Tb\n-0.000000 0.500000 0.500000 Tb\n-0.000000 0.500000 -0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.497007 0.515891 0.252483 Sn\n0.502993 0.484109 0.747517 Sn\n0.196456 0.229307 0.972092 O\n0.304821 0.724562 0.543298 O\n0.803544 0.770693 0.027908 O\n0.695179 0.275438 0.456702 O\n0.267788 0.699372 0.950707 O\n0.227182 0.198094 0.521918 O\n0.732212 0.300628 0.049293 O\n0.772818 0.801906 0.478082 O\n0.444551 0.971954 0.265424 O\n0.090486 0.501461 0.234970 O\n0.555449 0.028046 0.734576 O\n0.909514 0.498539 0.765030 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ba-Nb-O-Sn-Tb",
"density": 6.625090177422724,
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"formula_full": "Ba2 Tb2 Nb2 Sn2 O12",
"formula_reduced": "BaTbNbSnO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:36:46.052000Z",
"spacegroup": 2
},
{
"id": "mp-774381",
"created_at": "2022-09-04T14:47:17.382907Z",
"structure_string": "Li1 Fe4 B4 O12\n1.0\n5.230370 0.000000 0.000000\n2.572961 4.601646 0.000000\n0.154867 0.116601 10.095211\nLi Fe B O\n1 4 4 12\ndirect\n0.666447 0.356192 0.157246 Li\n0.679469 0.979258 0.376925 Fe\n0.006415 0.684890 0.123070 Fe\n0.000939 0.328246 0.880003 Fe\n0.325845 0.003877 0.630953 Fe\n0.337925 0.004968 0.128217 B\n0.010484 0.328716 0.374332 B\n0.999161 0.659947 0.628781 B\n0.663794 0.996493 0.877516 B\n0.271495 0.120730 0.433379 O\n0.089380 0.256879 0.081424 O\n0.575637 0.032951 0.175270 O\n0.984470 0.592142 0.333035 O\n0.697939 0.235206 0.884761 O\n0.788136 0.270430 0.351491 O\n0.232278 0.704267 0.634292 O\n0.351143 0.741703 0.129640 O\n0.008789 0.402960 0.675249 O\n0.401735 0.018387 0.829973 O\n0.880891 0.727347 0.921339 O\n0.732614 0.875736 0.575259 O\n",
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.1817180089880046,
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"volume": 242.97467986681778,
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"formula_full": "Li1 Fe4 B4 O12",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -168.79320758,
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"updated_at": "2021-11-28T01:38:06.750000Z",
"spacegroup": 1
},
{
"id": "mp-1228385",
"created_at": "2022-09-04T14:41:29.108383Z",
"structure_string": "Ba2 Mn6 Fe6 O22\n1.0\n2.928633 -5.193016 0.000000\n2.928633 5.193016 0.000000\n0.000000 0.000000 13.488344\nBa Mn Fe O\n2 6 6 22\ndirect\n0.666159 0.333841 0.250798 Ba\n0.333841 0.666159 0.750798 Ba\n0.001161 0.501239 0.499395 Mn\n0.499115 0.500885 0.498948 Mn\n0.498761 0.998839 0.499395 Mn\n0.998839 0.498761 0.999395 Mn\n0.500885 0.499115 0.998948 Mn\n0.501239 0.001161 0.999395 Mn\n0.002290 0.997710 0.355549 Fe\n0.997031 0.002969 0.642954 Fe\n0.997710 0.002290 0.855549 Fe\n0.002969 0.997031 0.142954 Fe\n0.670594 0.329406 0.740352 Fe\n0.329406 0.670594 0.240352 Fe\n0.301081 0.152996 0.748507 O\n0.853627 0.146373 0.749380 O\n0.847004 0.698919 0.748507 O\n0.698919 0.847004 0.248507 O\n0.146373 0.853627 0.249380 O\n0.152996 0.301081 0.248507 O\n0.352263 0.171636 0.423926 O\n0.823739 0.176261 0.422007 O\n0.828364 0.647737 0.423926 O\n0.646555 0.828608 0.574954 O\n0.176588 0.823412 0.577407 O\n0.171393 0.353445 0.574954 O\n0.647737 0.828364 0.923926 O\n0.176261 0.823739 0.922007 O\n0.171636 0.352263 0.923926 O\n0.353445 0.171393 0.074954 O\n0.823412 0.176588 0.077407 O\n0.828607 0.646555 0.074954 O\n0.683159 0.316841 0.918163 O\n0.318876 0.681124 0.082380 O\n0.316841 0.683159 0.418163 O\n0.681124 0.318876 0.582380 O\n",
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"elements": [
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],
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"density_atomic": 0.08774639023754865,
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"formula_full": "Ba2 Mn6 Fe6 O22",
"formula_reduced": "BaMn3Fe3O11",
"formula_anonymous": "AB3C3D11",
"energy": -289.36119827,
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"spacegroup": 36
},
{
"id": "mp-1199252",
"created_at": "2022-09-04T14:47:19.181843Z",
"structure_string": "Mn4 C8 O24\n1.0\n0.000000 -7.422423 0.000000\n-7.428622 0.000000 1.211331\n0.094665 0.000000 -8.930786\nMn C O\n4 8 24\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.655759 0.829362 0.179298 C\n0.155759 0.170638 0.320702 C\n0.344241 0.170638 0.820702 C\n0.844241 0.829362 0.679298 C\n0.236520 0.676891 0.005642 C\n0.736520 0.323109 0.494358 C\n0.763480 0.323109 0.994358 C\n0.263480 0.676891 0.505642 C\n0.615939 0.949982 0.294701 O\n0.115939 0.050018 0.205299 O\n0.384061 0.050018 0.705299 O\n0.884061 0.949982 0.794701 O\n0.751694 0.872407 0.073408 O\n0.251694 0.127593 0.426592 O\n0.248306 0.127593 0.926592 O\n0.748306 0.872407 0.573408 O\n0.255299 0.547603 0.084929 O\n0.755299 0.452397 0.415071 O\n0.744701 0.452397 0.915071 O\n0.244701 0.547603 0.584929 O\n0.086250 0.755003 0.999068 O\n0.586250 0.244997 0.500932 O\n0.913750 0.244997 0.000932 O\n0.413750 0.755003 0.499068 O\n0.117719 0.708023 0.431980 O\n0.617719 0.291977 0.068020 O\n0.882281 0.291977 0.568020 O\n0.382281 0.708023 0.931980 O\n0.598935 0.664208 0.172762 O\n0.098935 0.335792 0.327238 O\n0.401065 0.335792 0.827238 O\n0.901065 0.664208 0.672762 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 2.363987644900181,
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"volume": 491.5778915837463,
"volume_molar": 8.223197937837055,
"formula_full": "Mn4 C8 O24",
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"formula_anonymous": "AB2C6",
"energy": -289.36143616000004,
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"spacegroup": 14
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{
"id": "mp-1228057",
"created_at": "2022-09-04T14:43:21.260420Z",
"structure_string": "Ba1 Na4 Ti2 Si10 B2 O30\n1.0\n7.302542 0.000000 0.000000\n-0.245013 9.873942 0.000000\n-0.280437 -4.908260 8.571210\nBa Na Ti Si B O\n1 4 2 10 2 30\ndirect\n0.000000 0.000000 0.000000 Ba\n0.505871 0.276680 0.722071 Na\n0.494129 0.723320 0.277929 Na\n0.502117 0.698303 0.697343 Na\n0.497883 0.301697 0.302657 Na\n0.504307 0.915683 0.085821 Ti\n0.495693 0.084317 0.914179 Ti\n0.808337 0.620972 0.924997 Si\n0.809886 0.936537 0.628362 Si\n0.191663 0.379028 0.075003 Si\n0.190114 0.063463 0.371638 Si\n0.233571 0.588967 0.924253 Si\n0.233662 0.910541 0.582328 Si\n0.766429 0.411033 0.075747 Si\n0.766338 0.089459 0.417672 Si\n0.801713 0.588044 0.426879 Si\n0.198287 0.411956 0.573121 Si\n0.788602 0.422149 0.594585 B\n0.211398 0.577851 0.405415 B\n0.781457 0.566855 0.056440 O\n0.782720 0.063853 0.570756 O\n0.218543 0.433145 0.943560 O\n0.217280 0.936147 0.429244 O\n0.983688 0.413471 0.588732 O\n0.016312 0.586529 0.411268 O\n0.731527 0.476855 0.756152 O\n0.730137 0.765230 0.484334 O\n0.268473 0.523145 0.243848 O\n0.269863 0.234770 0.515666 O\n0.031617 0.663086 0.929935 O\n0.031751 0.928425 0.661842 O\n0.968383 0.336914 0.070065 O\n0.968249 0.071575 0.338158 O\n0.695821 0.267165 0.487165 O\n0.694590 0.477562 0.254845 O\n0.304179 0.732835 0.512835 O\n0.305410 0.522438 0.745155 O\n0.722120 0.533673 0.545193 O\n0.277880 0.466327 0.454807 O\n0.375639 0.907457 0.907944 O\n0.624361 0.092543 0.092056 O\n0.713098 0.783968 0.970213 O\n0.714527 0.973340 0.787395 O\n0.286902 0.216032 0.029787 O\n0.285473 0.026660 0.212605 O\n0.379600 0.716182 0.048672 O\n0.377870 0.038867 0.711428 O\n0.620400 0.283818 0.951328 O\n0.622130 0.961133 0.288572 O\n",
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"elements": [
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