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{
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{
"id": "mp-1210759",
"created_at": "2022-09-04T14:40:27.441508Z",
"structure_string": "Lu4 W4 O20\n1.0\n4.712053 0.000000 -2.279403\n-4.600552 0.000000 -4.550052\n0.000000 12.465887 0.000000\nLu W O\n4 4 20\ndirect\n0.146740 0.785992 0.445485 Lu\n0.853260 0.214008 0.554515 Lu\n0.353260 0.714008 0.945485 Lu\n0.646740 0.285992 0.054515 Lu\n0.951108 0.848646 0.139242 W\n0.048892 0.151354 0.860758 W\n0.548892 0.651354 0.639242 W\n0.451108 0.348646 0.360758 W\n0.048129 0.555968 0.085687 O\n0.951871 0.444032 0.914313 O\n0.451871 0.944032 0.585687 O\n0.548129 0.055968 0.414313 O\n0.861479 0.846485 0.571450 O\n0.138521 0.153515 0.428550 O\n0.638521 0.653515 0.071450 O\n0.361479 0.346485 0.928550 O\n0.272775 0.973245 0.062395 O\n0.727225 0.026755 0.937605 O\n0.227225 0.526755 0.562395 O\n0.772775 0.473245 0.437605 O\n0.997597 0.791933 0.277865 O\n0.002403 0.208067 0.722135 O\n0.502403 0.708067 0.777865 O\n0.497597 0.291933 0.222135 O\n0.156658 0.915227 0.849231 O\n0.843342 0.084773 0.150769 O\n0.343342 0.584773 0.349231 O\n0.656658 0.415227 0.650769 O\n",
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"formula_full": "Lu4 W4 O20",
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"spacegroup": 14
},
{
"id": "mp-1245715",
"created_at": "2022-09-04T14:40:27.478947Z",
"structure_string": "Cr6 Ga4 N8\n1.0\n6.838786 1.109725 0.764637\n-4.117540 5.261719 0.000000\n0.611543 0.478560 5.067728\nCr Ga N\n6 4 8\ndirect\n0.151227 0.964596 0.872580 Cr\n0.848773 0.813370 0.627420 Cr\n0.848773 0.035404 0.127420 Cr\n0.151227 0.186630 0.372580 Cr\n0.000000 0.555477 0.750000 Cr\n0.000000 0.444523 0.250000 Cr\n0.602283 0.159046 0.732251 Ga\n0.397717 0.556764 0.767749 Ga\n0.397717 0.840954 0.267749 Ga\n0.602283 0.443236 0.232251 Ga\n0.185099 0.941522 0.499029 N\n0.814901 0.756422 0.000971 N\n0.814901 0.058478 0.500971 N\n0.185099 0.243578 0.999029 N\n0.807437 0.286945 0.000682 N\n0.192563 0.479507 0.499318 N\n0.192563 0.713055 0.999318 N\n0.807437 0.520493 0.500682 N\n",
"nsites": 18,
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"elements": [
"Cr",
"Ga",
"N"
],
"chemical_system": "Cr-Ga-N",
"density": 5.791410689385265,
"density_atomic": 0.08931008678983082,
"volume": 201.5449838533753,
"volume_molar": 6.742957012427518,
"formula_full": "Cr6 Ga4 N8",
"formula_reduced": "Cr3(GaN2)2",
"formula_anonymous": "A2B3C4",
"energy": -141.56048518,
"energy_per_atom": -7.864471398888889,
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"updated_at": "2021-11-28T01:34:58.791000Z",
"spacegroup": 15
},
{
"id": "mp-1519238",
"created_at": "2022-09-04T14:40:30.999040Z",
"structure_string": "Sr1 Eu1 Zr1 V1 O6\n1.0\n-0.000000 -4.052755 -4.052755\n4.052755 0.000000 -4.052755\n4.052755 -4.052755 -0.000000\nSr Eu Zr V O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 -0.000000 Zr\n0.500000 0.500000 0.500000 V\n0.742277 0.257723 0.257723 O\n0.257723 0.742277 0.742277 O\n0.742277 0.257723 0.742277 O\n0.257723 0.742277 0.257723 O\n0.742277 0.742277 0.257723 O\n0.257723 0.257723 0.742277 O\n",
"nsites": 10,
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"elements": [
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"Eu",
"Zr",
"V",
"O"
],
"chemical_system": "Eu-O-Sr-V-Zr",
"density": 5.9588852136359165,
"density_atomic": 0.0751136651127709,
"volume": 133.13156780442858,
"volume_molar": 8.01737040917753,
"formula_full": "Sr1 Eu1 Zr1 V1 O6",
"formula_reduced": "SrEuZrVO6",
"formula_anonymous": "ABCDE6",
"energy": -91.53363822,
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"updated_at": "2021-11-28T01:34:49.233000Z",
"spacegroup": 216
},
{
"id": "mp-510378",
"created_at": "2022-09-04T14:40:31.000316Z",
"structure_string": "Cs2 Mn2 Sb2\n1.0\n4.808317 0.000000 0.000000\n0.000000 4.808317 0.000000\n0.000000 0.000000 9.358489\nCs Mn Sb\n2 2 2\ndirect\n0.500000 0.000000 0.657302 Cs\n0.000000 0.500000 0.342698 Cs\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.158852 Sb\n0.000000 0.500000 0.841148 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Mn",
"Sb"
],
"chemical_system": "Cs-Mn-Sb",
"density": 4.752181644404536,
"density_atomic": 0.027730604217457336,
"volume": 216.3674456189022,
"volume_molar": 21.716586889977908,
"formula_full": "Cs2 Mn2 Sb2",
"formula_reduced": "CsMnSb",
"formula_anonymous": "ABC",
"energy": -29.36546409,
"energy_per_atom": -4.894244015,
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"updated_at": "2021-11-28T01:34:57.101000Z",
"spacegroup": 129
},
{
"id": "mp-28497",
"created_at": "2022-09-04T14:40:37.981614Z",
"structure_string": "Cs2 Cr1 Cl4\n1.0\n-2.583459 2.583459 8.451646\n2.583459 -2.583459 8.451646\n2.583459 2.583459 -8.451646\nCs Cr Cl\n2 1 4\ndirect\n0.357788 0.357788 0.000000 Cs\n0.642212 0.642212 0.000000 Cs\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.500000 Cl\n0.855133 0.855133 0.000000 Cl\n0.144867 0.144867 0.000000 Cl\n",
"nsites": 7,
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"elements": [
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"Cr",
"Cl"
],
"chemical_system": "Cl-Cr-Cs",
"density": 3.382537638705784,
"density_atomic": 0.03102370079878453,
"volume": 225.6339450087222,
"volume_molar": 19.411419672523206,
"formula_full": "Cs2 Cr1 Cl4",
"formula_reduced": "Cs2CrCl4",
"formula_anonymous": "AB2C4",
"energy": -32.24236384,
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"updated_at": "2021-11-28T01:35:03.713000Z",
"spacegroup": 139
},
{
"id": "mp-699587",
"created_at": "2022-09-04T14:40:27.372945Z",
"structure_string": "Mn2 Si12 Pb16 O42\n1.0\n13.448452 -5.063535 0.000000\n13.448452 5.063535 0.000000\n11.541959 0.000000 8.560575\nMn Si Pb O\n2 12 16 42\ndirect\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.250000 Mn\n0.164082 0.932398 0.542031 Si\n0.835918 0.067602 0.457969 Si\n0.567602 0.335918 0.957969 Si\n0.542031 0.164082 0.932398 Si\n0.335918 0.957969 0.567602 Si\n0.067602 0.457968 0.835918 Si\n0.664082 0.042031 0.432398 Si\n0.957969 0.567602 0.335918 Si\n0.932398 0.542031 0.164082 Si\n0.042031 0.432398 0.664082 Si\n0.432398 0.664082 0.042031 Si\n0.457968 0.835918 0.067602 Si\n0.283744 0.529139 0.803992 Pb\n0.662409 0.662409 0.662409 Pb\n0.196008 0.716256 0.470861 Pb\n0.970861 0.216256 0.696008 Pb\n0.303992 0.029139 0.783744 Pb\n0.337591 0.337591 0.337591 Pb\n0.803992 0.283744 0.529139 Pb\n0.029139 0.783744 0.303992 Pb\n0.470861 0.196008 0.716256 Pb\n0.696008 0.970861 0.216256 Pb\n0.216256 0.696008 0.970861 Pb\n0.837591 0.837591 0.837591 Pb\n0.162409 0.162409 0.162409 Pb\n0.783744 0.303992 0.029139 Pb\n0.716256 0.470861 0.196008 Pb\n0.529139 0.803992 0.283744 Pb\n0.625474 0.250000 0.874526 O\n0.465458 0.523992 0.881031 O\n0.874526 0.625474 0.250000 O\n0.352378 0.251372 0.029895 O\n0.534542 0.476008 0.118969 O\n0.232527 0.414801 0.799020 O\n0.200980 0.767473 0.585199 O\n0.023992 0.965458 0.381031 O\n0.618969 0.976008 0.034542 O\n0.029895 0.352378 0.251372 O\n0.250000 0.874526 0.625474 O\n0.267473 0.700980 0.085199 O\n0.248628 0.147622 0.470105 O\n0.647622 0.748628 0.970105 O\n0.125474 0.374526 0.750000 O\n0.381031 0.023992 0.965458 O\n0.299020 0.914801 0.732527 O\n0.799020 0.232527 0.414801 O\n0.374526 0.750000 0.125474 O\n0.529895 0.751372 0.852378 O\n0.970105 0.647622 0.748628 O\n0.767473 0.585199 0.200980 O\n0.251372 0.029895 0.352378 O\n0.147622 0.470105 0.248628 O\n0.414801 0.799020 0.232527 O\n0.914801 0.732527 0.299020 O\n0.034542 0.618969 0.976008 O\n0.976008 0.034542 0.618969 O\n0.585199 0.200980 0.767473 O\n0.118969 0.534542 0.476008 O\n0.732527 0.299020 0.914801 O\n0.748628 0.970105 0.647622 O\n0.881031 0.465458 0.523992 O\n0.470105 0.248628 0.147622 O\n0.476008 0.118969 0.534542 O\n0.700980 0.085199 0.267473 O\n0.751372 0.852378 0.529895 O\n0.750000 0.125474 0.374526 O\n0.523992 0.881031 0.465458 O\n0.965458 0.381031 0.023992 O\n0.852378 0.529895 0.751372 O\n0.085199 0.267473 0.700980 O\n",
"nsites": 72,
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"elements": [
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"Pb",
"O"
],
"chemical_system": "Mn-O-Pb-Si",
"density": 6.315289612347035,
"density_atomic": 0.061755188370630744,
"volume": 1165.8939418641858,
"volume_molar": 9.751635318246368,
"formula_full": "Mn2 Si12 Pb16 O42",
"formula_reduced": "MnSi6Pb8O21",
"formula_anonymous": "AB6C8D21",
"energy": -527.63838275,
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"updated_at": "2021-11-28T01:35:03.534000Z",
"spacegroup": 167
},
{
"id": "mp-12562",
"created_at": "2022-09-04T14:40:31.008556Z",
"structure_string": "Ce4 Cu20 Au4\n1.0\n5.035294 0.000000 0.000000\n0.000000 8.234571 0.000000\n0.000000 0.000000 10.379491\nCe Cu Au\n4 20 4\ndirect\n0.250000 0.259618 0.564512 Ce\n0.750000 0.740382 0.435488 Ce\n0.250000 0.759618 0.935488 Ce\n0.750000 0.240382 0.064512 Ce\n0.501295 0.565662 0.187008 Cu\n0.001295 0.434338 0.812992 Cu\n0.998705 0.065662 0.312992 Cu\n0.498705 0.934338 0.687008 Cu\n0.498705 0.434338 0.812992 Cu\n0.998705 0.565662 0.187008 Cu\n0.001295 0.934338 0.687008 Cu\n0.501295 0.065662 0.312992 Cu\n0.750000 0.944920 0.893958 Cu\n0.250000 0.055080 0.106042 Cu\n0.750000 0.444920 0.606042 Cu\n0.250000 0.555080 0.393958 Cu\n0.750000 0.685557 0.753249 Cu\n0.250000 0.314443 0.246751 Cu\n0.750000 0.185557 0.746751 Cu\n0.250000 0.814443 0.253249 Cu\n0.750000 0.589738 0.983874 Cu\n0.250000 0.410262 0.016126 Cu\n0.750000 0.089738 0.516126 Cu\n0.250000 0.910262 0.483874 Cu\n0.250000 0.139429 0.862023 Au\n0.750000 0.860571 0.137977 Au\n0.250000 0.639429 0.637977 Au\n0.750000 0.360571 0.362023 Au\n",
"nsites": 28,
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"elements": [
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],
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"volume": 430.36987923496423,
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"formula_full": "Ce4 Cu20 Au4",
"formula_reduced": "CeCu5Au",
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"updated_at": "2021-11-28T01:35:01.062000Z",
"spacegroup": 62
},
{
"id": "mp-1178047",
"created_at": "2022-09-04T14:40:31.964500Z",
"structure_string": "Li4 Cr6 W2 O16\n1.0\n3.012372 -5.210901 0.008812\n9.132567 1.783958 5.009082\n-2.990362 1.741419 4.924946\nLi Cr W O\n4 6 2 16\ndirect\n0.873281 0.194480 0.934484 Li\n0.873102 0.694635 0.438028 Li\n0.126720 0.305523 0.565514 Li\n0.126898 0.805370 0.061974 Li\n0.498487 0.499203 0.996799 Cr\n0.501511 0.000797 0.503204 Cr\n0.000126 0.499880 0.994623 Cr\n0.999881 0.000115 0.505394 Cr\n0.502577 0.499438 0.498915 Cr\n0.497423 0.000561 0.001077 Cr\n0.500001 0.249999 0.249996 W\n0.500003 0.749995 0.750002 W\n0.737055 0.397999 0.867874 O\n0.735984 0.898829 0.370992 O\n0.262940 0.102005 0.632122 O\n0.264019 0.601171 0.129010 O\n0.732425 0.624987 0.086578 O\n0.737572 0.119078 0.597871 O\n0.286000 0.619914 0.636967 O\n0.284365 0.120641 0.145005 O\n0.733728 0.619889 0.637374 O\n0.731213 0.125528 0.144994 O\n0.266271 0.880111 0.862626 O\n0.268786 0.374475 0.355003 O\n0.713991 0.880084 0.863031 O\n0.715637 0.379361 0.354994 O\n0.267583 0.875011 0.413429 O\n0.262421 0.380924 0.902123 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Cr-Li-O-W",
"density": 5.114332668062723,
"density_atomic": 0.08951304007045194,
"volume": 312.8035868065969,
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"formula_full": "Li4 Cr6 W2 O16",
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{
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"created_at": "2022-09-04T14:40:32.324018Z",
"structure_string": "Li12 Fe4 P8 O32\n1.0\n-0.295430 5.294402 7.059367\n-0.297333 -5.296588 7.060944\n8.558590 -5.293915 -0.258144\nLi Fe P O\n12 4 8 32\ndirect\n0.557626 0.792274 0.015399 Li\n0.057669 0.292253 0.015423 Li\n0.942363 0.707711 0.984615 Li\n0.442342 0.207704 0.984628 Li\n0.519381 0.996720 0.273782 Li\n0.019391 0.496705 0.273780 Li\n0.980632 0.503272 0.726253 Li\n0.480617 0.003289 0.726252 Li\n0.896930 0.802733 0.344620 Li\n0.396962 0.302754 0.344621 Li\n0.603091 0.697256 0.655398 Li\n0.103040 0.197251 0.655385 Li\n0.228992 0.727513 0.251445 Fe\n0.270902 0.772420 0.748537 Fe\n0.729094 0.227544 0.251382 Fe\n0.771016 0.272564 0.748501 Fe\n0.784968 0.988596 0.046285 P\n0.284962 0.488553 0.046293 P\n0.715028 0.511473 0.953681 P\n0.215062 0.011399 0.953719 P\n0.690675 0.541957 0.398691 P\n0.190730 0.041945 0.398715 P\n0.809255 0.958095 0.601280 P\n0.309346 0.457993 0.601289 P\n0.334768 0.621862 0.962800 O\n0.834735 0.121902 0.962761 O\n0.165232 0.878126 0.037206 O\n0.665199 0.378173 0.037122 O\n0.360752 0.042214 0.068628 O\n0.860797 0.542179 0.068652 O\n0.139195 0.457818 0.931387 O\n0.639212 0.957760 0.931403 O\n0.757262 0.672600 0.333587 O\n0.257188 0.172717 0.333550 O\n0.742823 0.827314 0.666470 O\n0.242719 0.327366 0.666415 O\n0.707040 0.039292 0.417383 O\n0.207026 0.539301 0.417380 O\n0.792967 0.460718 0.582604 O\n0.292950 0.960711 0.582632 O\n0.716051 0.044295 0.156715 O\n0.216048 0.544293 0.156697 O\n0.950976 0.809265 0.156624 O\n0.450994 0.309282 0.156605 O\n0.548987 0.690735 0.843364 O\n0.049049 0.190717 0.843413 O\n0.783984 0.455720 0.843311 O\n0.283941 0.955687 0.843283 O\n0.488836 0.633226 0.346393 O\n0.988857 0.133245 0.346393 O\n0.728770 0.392301 0.346463 O\n0.228771 0.892317 0.346426 O\n0.771238 0.107713 0.653592 O\n0.271212 0.607633 0.653516 O\n0.011105 0.866800 0.653594 O\n0.511244 0.366747 0.653657 O\n",
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"density": 2.7703667461643655,
"density_atomic": 0.08760695579217086,
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"formula_full": "Li12 Fe4 P8 O32",
"formula_reduced": "Li3Fe(PO4)2",
"formula_anonymous": "AB2C3D8",
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"energy_uncorrected": -367.08945848,
"band_gap": 1.1261,
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"updated_at": "2021-11-28T01:35:04.452000Z",
"spacegroup": 11
},
{
"id": "mp-775006",
"created_at": "2022-09-04T14:40:31.023399Z",
"structure_string": "Mn2 Cr1 O6\n1.0\n1.455060 6.339988 0.000000\n-1.455060 6.339988 0.000000\n0.000000 1.208920 5.671105\nMn Cr O\n2 1 6\ndirect\n0.667448 0.667448 0.166159 Mn\n0.332552 0.332552 0.833841 Mn\n0.000000 0.000000 0.500000 Cr\n0.157801 0.157801 0.389186 O\n0.823032 0.823032 0.058964 O\n0.842199 0.842199 0.610814 O\n0.489045 0.489045 0.725110 O\n0.510955 0.510955 0.274890 O\n0.176968 0.176968 0.941036 O\n",
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"elements": [
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],
"chemical_system": "Cr-Mn-O",
"density": 4.0924230417515295,
"density_atomic": 0.08601525627402203,
"volume": 104.63260112053102,
"volume_molar": 7.001247244808572,
"formula_full": "Mn2 Cr1 O6",
"formula_reduced": "Mn2CrO6",
"formula_anonymous": "AB2C6",
"energy": -73.98201076000001,
"energy_per_atom": -8.22022341777778,
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"updated_at": "2021-11-28T01:34:51.861000Z",
"spacegroup": 12
},
{
"id": "mp-1102279",
"created_at": "2022-09-04T14:40:27.390747Z",
"structure_string": "Hg2 Br6 N2 O2\n1.0\n1.461871 -9.192083 0.000000\n1.461871 9.192083 0.000000\n0.000000 0.000000 12.706439\nHg Br N O\n2 6 2 2\ndirect\n0.496446 0.503554 0.433668 Hg\n0.503554 0.496446 0.933668 Hg\n0.988638 0.011362 0.639265 Br\n0.011362 0.988638 0.139265 Br\n0.636158 0.363842 0.404381 Br\n0.363842 0.636158 0.904381 Br\n0.361488 0.638512 0.373102 Br\n0.638512 0.361488 0.873102 Br\n0.254788 0.745212 0.657224 N\n0.745212 0.254788 0.157224 N\n0.767632 0.232368 0.638061 O\n0.232368 0.767632 0.138061 O\n",
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"elements": [
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],
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"density_atomic": 0.03514021436732541,
"volume": 341.48909493158976,
"volume_molar": 17.137461647358634,
"formula_full": "Hg2 Br6 N2 O2",
"formula_reduced": "HgBr3NO",
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"updated_at": "2021-11-28T01:35:02.372000Z",
"spacegroup": 36
},
{
"id": "mp-1097587",
"created_at": "2022-09-04T14:40:31.051405Z",
"structure_string": "Zr1 Nb1 Ru2\n1.0\n-4.493014 5.585171 7.688685\n4.493014 -5.585171 7.688685\n4.493014 5.585171 -7.688685\nZr Nb Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Nb\n0.000000 0.254837 0.254837 Ru\n0.000000 0.745163 0.745163 Ru\n",
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],
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"density": 0.83110175281714,
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"volume": 771.7671802354537,
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"formula_full": "Zr1 Nb1 Ru2",
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"formula_anonymous": "ABC2",
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]
}