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{
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{
"id": "mp-1095855",
"created_at": "2022-09-04T14:48:30.220675Z",
"structure_string": "Li1 Zn1 Pt2\n1.0\n-4.795424 5.222010 7.383773\n4.795424 -5.222010 7.383773\n4.795424 5.222010 -7.383773\nLi Zn Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Zn\n0.000000 0.254448 0.254448 Pt\n0.000000 0.745552 0.745552 Pt\n",
"nsites": 4,
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"elements": [
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],
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"density": 1.0384239518985285,
"density_atomic": 0.005408252400165612,
"volume": 739.6104515901499,
"volume_molar": 111.35095617607621,
"formula_full": "Li1 Zn1 Pt2",
"formula_reduced": "LiZnPt2",
"formula_anonymous": "ABC2",
"energy": -8.67842763,
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"spacegroup": 71
},
{
"id": "mp-1221654",
"created_at": "2022-09-04T14:48:28.428986Z",
"structure_string": "Mn2 Fe2 B2\n1.0\n0.000000 3.577054 3.598857\n2.103217 0.000000 3.598857\n2.103217 3.577054 0.000000\nMn Fe B\n2 2 2\ndirect\n0.837122 0.162878 0.837122 Mn\n0.162878 0.837122 0.162878 Mn\n0.666719 0.666719 0.333281 Fe\n0.333281 0.333281 0.666719 Fe\n0.250000 0.250000 0.250000 B\n0.750000 0.750000 0.750000 B\n",
"nsites": 6,
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"elements": [
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"Fe",
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],
"chemical_system": "B-Fe-Mn",
"density": 7.457396479220726,
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"volume": 54.15071132426031,
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"formula_full": "Mn2 Fe2 B2",
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"updated_at": "2021-11-28T01:39:46.871000Z",
"spacegroup": 69
},
{
"id": "mp-1041233",
"created_at": "2022-09-04T14:48:30.134060Z",
"structure_string": "Zn2 Sn6 P6 O26\n1.0\n6.600138 0.000000 0.000000\n0.000000 8.255306 0.000000\n0.000000 0.896869 11.035220\nZn Sn P O\n2 6 6 26\ndirect\n0.750000 0.411341 0.128508 Zn\n0.250000 0.588659 0.871492 Zn\n0.250000 0.655459 0.222626 Sn\n0.750000 0.344541 0.777374 Sn\n0.250000 0.214310 0.444794 Sn\n0.500000 0.000000 0.000000 Sn\n0.750000 0.785690 0.555206 Sn\n0.000000 0.000000 0.000000 Sn\n0.250000 0.788579 0.502457 P\n0.750000 0.211421 0.497543 P\n0.250000 0.275201 0.763461 P\n0.750000 0.724799 0.236539 P\n0.750000 0.653470 0.875566 P\n0.250000 0.346530 0.124434 P\n0.750000 0.599108 0.741843 O\n0.566999 0.241943 0.410217 O\n0.250000 0.211623 0.637342 O\n0.546190 0.740768 0.895683 O\n0.750000 0.341455 0.592822 O\n0.750000 0.135809 0.873800 O\n0.250000 0.658545 0.407178 O\n0.046190 0.259232 0.104317 O\n0.250000 0.958932 0.433044 O\n0.750000 0.041068 0.566956 O\n0.070416 0.397247 0.783967 O\n0.250000 0.864191 0.126200 O\n0.570416 0.602753 0.216033 O\n0.750000 0.481416 0.951860 O\n0.750000 0.788377 0.362658 O\n0.453810 0.259232 0.104317 O\n0.933001 0.241943 0.410217 O\n0.433001 0.758057 0.589783 O\n0.429584 0.397247 0.783967 O\n0.250000 0.400892 0.258157 O\n0.750000 0.869663 0.141194 O\n0.250000 0.130337 0.858806 O\n0.929584 0.602753 0.216033 O\n0.953810 0.740768 0.895683 O\n0.066999 0.758057 0.589783 O\n0.250000 0.518584 0.048140 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn-Zn",
"density": 3.990443767018707,
"density_atomic": 0.06652621323571971,
"volume": 601.2667496685791,
"volume_molar": 9.052282502029668,
"formula_full": "Zn2 Sn6 P6 O26",
"formula_reduced": "ZnSn3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -275.92534385000005,
"energy_per_atom": -6.898133596250001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:46.913000Z",
"spacegroup": 11
},
{
"id": "mp-1212553",
"created_at": "2022-09-04T14:48:29.470328Z",
"structure_string": "H14 C4 S2 Br2 N8\n1.0\n5.485624 0.206218 0.337215\n-1.692221 7.257729 -0.540977\n0.670352 0.209402 10.506982\nH C S Br N\n14 4 2 2 8\ndirect\n0.946784 0.080332 0.311296 H\n0.053216 0.919668 0.688704 H\n0.287296 0.520318 0.610717 H\n0.712704 0.479682 0.389283 H\n0.248340 0.934760 0.276924 H\n0.751660 0.065240 0.723076 H\n0.148985 0.466351 0.119179 H\n0.851015 0.533649 0.880821 H\n0.564873 0.055817 0.871645 H\n0.435127 0.944183 0.128355 H\n0.701253 0.254521 0.432460 H\n0.298747 0.745479 0.567540 H\n0.039238 0.394850 0.778977 H\n0.960762 0.605150 0.221023 H\n0.223074 0.141995 0.161487 C\n0.776926 0.858005 0.838513 C\n0.057776 0.655458 0.728013 C\n0.942224 0.344542 0.271987 C\n0.332538 0.251450 0.025609 S\n0.667462 0.748550 0.974391 S\n0.255908 0.197712 0.622476 Br\n0.744092 0.802288 0.377524 Br\n0.026743 0.486127 0.198978 N\n0.973257 0.513873 0.801022 N\n0.236347 0.645421 0.631057 N\n0.763653 0.354579 0.368943 N\n0.033857 0.186430 0.251921 N\n0.966143 0.813570 0.748079 N\n0.689864 0.002432 0.807438 N\n0.310136 0.997568 0.192562 N\n",
"nsites": 30,
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"elements": [
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"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-S",
"density": 1.5712556167954335,
"density_atomic": 0.0712979632189245,
"volume": 420.76938310121534,
"volume_molar": 8.44644150844628,
"formula_full": "H14 C4 S2 Br2 N8",
"formula_reduced": "H7C2SBrN4",
"formula_anonymous": "ABC2D4E7",
"energy": -175.63911944,
"energy_per_atom": -5.854637314666666,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -170.67711944,
"band_gap": 3.2492,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:46.926000Z",
"spacegroup": 2
},
{
"id": "mp-777744",
"created_at": "2022-09-04T14:48:27.868535Z",
"structure_string": "Ba8 Y4 F28\n1.0\n13.228544 0.000000 0.000000\n0.000000 5.931840 0.000000\n0.000000 0.102163 8.923638\nBa Y F\n8 4 28\ndirect\n0.220342 0.734469 0.052633 Ba\n0.562518 0.737829 0.176600 Ba\n0.062518 0.262171 0.323400 Ba\n0.720342 0.265531 0.447367 Ba\n0.279658 0.734469 0.552633 Ba\n0.937482 0.737829 0.676600 Ba\n0.437482 0.262171 0.823400 Ba\n0.779658 0.265531 0.947367 Ba\n0.874361 0.779046 0.215782 Y\n0.374361 0.220954 0.284218 Y\n0.625639 0.779046 0.715782 Y\n0.125639 0.220954 0.784218 Y\n0.139858 0.294112 0.027280 F\n0.394395 0.008360 0.076209 F\n0.395203 0.478732 0.092130 F\n0.924704 0.118821 0.130992 F\n0.746558 0.519842 0.196604 F\n0.731713 0.991363 0.204816 F\n0.038549 0.700213 0.211841 F\n0.538549 0.299787 0.288159 F\n0.231713 0.008637 0.295184 F\n0.246558 0.480158 0.303396 F\n0.424704 0.881179 0.369008 F\n0.895203 0.521268 0.407870 F\n0.894395 0.991640 0.423791 F\n0.639858 0.705888 0.472720 F\n0.360142 0.294112 0.527280 F\n0.105605 0.008360 0.576209 F\n0.104797 0.478732 0.592130 F\n0.575296 0.118821 0.630992 F\n0.753442 0.519842 0.696604 F\n0.768287 0.991363 0.704816 F\n0.461451 0.700213 0.711841 F\n0.961451 0.299787 0.788159 F\n0.268287 0.008637 0.795184 F\n0.253442 0.480158 0.803396 F\n0.075296 0.881179 0.869008 F\n0.604797 0.521268 0.907870 F\n0.605605 0.991640 0.923791 F\n0.860142 0.705888 0.972720 F\n",
"nsites": 40,
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"elements": [
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"Y",
"F"
],
"chemical_system": "Ba-F-Y",
"density": 4.710071449638392,
"density_atomic": 0.05712373196384743,
"volume": 700.2343618815954,
"volume_molar": 10.542274730599365,
"formula_full": "Ba8 Y4 F28",
"formula_reduced": "Ba2YF7",
"formula_anonymous": "AB2C7",
"energy": -266.32242334,
"energy_per_atom": -6.6580605835,
"energy_above_hull": null,
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"band_gap": 6.9627,
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"updated_at": "2021-11-28T01:39:46.934000Z",
"spacegroup": 14
},
{
"id": "mp-1204595",
"created_at": "2022-09-04T14:48:29.709584Z",
"structure_string": "Gd16 Si8 S12 O28\n1.0\n-5.927401 5.927401 6.943834\n5.927401 -5.927401 6.943834\n5.927401 5.927401 -6.943834\nGd Si S O\n16 8 12 28\ndirect\n0.533998 0.298287 0.764289 Gd\n0.048287 0.783998 0.264289 Gd\n0.519709 0.783998 0.735711 Gd\n0.533998 0.769709 0.235711 Gd\n0.216002 0.951713 0.735711 Gd\n0.701713 0.466002 0.235711 Gd\n0.230291 0.466002 0.764289 Gd\n0.216002 0.480291 0.264289 Gd\n0.172245 0.172245 0.344491 Gd\n0.827755 0.172245 0.000000 Gd\n0.922245 0.422245 0.844491 Gd\n0.577755 0.422245 0.500000 Gd\n0.172245 0.827755 0.000000 Gd\n0.827755 0.827755 0.655509 Gd\n0.922245 0.077755 0.500000 Gd\n0.577755 0.077755 0.155509 Gd\n0.779960 0.903988 0.124028 Si\n0.653988 0.029960 0.624028 Si\n0.405932 0.029960 0.375972 Si\n0.779960 0.655932 0.875972 Si\n0.970040 0.346012 0.375972 Si\n0.096012 0.220040 0.875972 Si\n0.344068 0.220040 0.124028 Si\n0.970040 0.594068 0.624028 Si\n0.228187 0.625000 0.103187 S\n0.521813 0.625000 0.396813 S\n0.375000 0.478187 0.603187 S\n0.875000 0.478187 0.103187 S\n0.228187 0.125000 0.603187 S\n0.521813 0.125000 0.896813 S\n0.375000 0.771813 0.896813 S\n0.875000 0.771813 0.396813 S\n0.500000 0.500000 0.000000 S\n0.250000 0.750000 0.500000 S\n0.750000 0.250000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.956210 0.694472 0.981862 O\n0.712610 0.694472 0.738262 O\n0.444472 0.206210 0.481862 O\n0.724348 0.206210 0.761738 O\n0.956210 0.974348 0.261738 O\n0.712610 0.974348 0.018138 O\n0.444472 0.962610 0.238262 O\n0.724348 0.962610 0.518138 O\n0.793790 0.555528 0.518138 O\n0.037390 0.555528 0.761738 O\n0.305528 0.043790 0.018138 O\n0.025652 0.043790 0.738262 O\n0.793790 0.275652 0.238262 O\n0.037390 0.275652 0.481862 O\n0.305528 0.287390 0.261738 O\n0.025652 0.287390 0.981862 O\n0.702272 0.472494 0.770222 O\n0.222494 0.952272 0.270222 O\n0.682051 0.952272 0.729778 O\n0.702272 0.932051 0.229778 O\n0.047728 0.777506 0.729778 O\n0.527506 0.297728 0.229778 O\n0.067949 0.297728 0.770222 O\n0.047728 0.317949 0.270222 O\n0.272054 0.272054 0.000000 O\n0.022054 0.522054 0.500000 O\n0.477946 0.977946 0.500000 O\n0.727946 0.727946 0.000000 O\n",
"nsites": 64,
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"elements": [
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"O"
],
"chemical_system": "Gd-O-S-Si",
"density": 6.080629294564169,
"density_atomic": 0.06558311409133359,
"volume": 975.8609496778563,
"volume_molar": 9.1824562517927,
"formula_full": "Gd16 Si8 S12 O28",
"formula_reduced": "Gd4Si2S3O7",
"formula_anonymous": "A2B3C4D7",
"energy": -664.8230356500001,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:46.939000Z",
"spacegroup": 141
},
{
"id": "mp-774454",
"created_at": "2022-09-04T14:48:27.305088Z",
"structure_string": "Na6 Mn4 P4 C4 O28\n1.0\n8.340822 0.000000 0.000000\n-1.929109 8.205721 0.000000\n-3.017236 -3.855881 9.065231\nNa Mn P C O\n6 4 4 4 28\ndirect\n0.753140 0.741853 0.234778 Na\n0.470745 0.019357 0.245690 Na\n0.979428 0.480226 0.229576 Na\n0.516257 0.004994 0.762596 Na\n0.234065 0.282649 0.752522 Na\n0.764374 0.762900 0.772699 Na\n0.949801 0.189728 0.348880 Mn\n0.444810 0.688883 0.351898 Mn\n0.562084 0.307178 0.649541 Mn\n0.060160 0.803051 0.650824 Mn\n0.197996 0.937469 0.426766 P\n0.699156 0.453522 0.427593 P\n0.300908 0.558680 0.575355 P\n0.804955 0.042040 0.570233 P\n0.777397 0.032003 0.082288 C\n0.282688 0.531283 0.085415 C\n0.717577 0.465902 0.917119 C\n0.220769 0.976093 0.915967 C\n0.307870 0.058211 0.049173 O\n0.793542 0.543162 0.054279 O\n0.428208 0.675620 0.150476 O\n0.923000 0.172230 0.145163 O\n0.728574 0.986922 0.181164 O\n0.236922 0.488660 0.186778 O\n0.292265 0.836733 0.337613 O\n0.081319 0.001449 0.324866 O\n0.778170 0.351747 0.329256 O\n0.593371 0.541163 0.335337 O\n0.150487 0.420222 0.430249 O\n0.573162 0.323159 0.465875 O\n0.070931 0.801055 0.462652 O\n0.660701 0.899639 0.418977 O\n0.337618 0.087507 0.573507 O\n0.438419 0.685570 0.539370 O\n0.937451 0.168035 0.533798 O\n0.843185 0.598571 0.576321 O\n0.230433 0.679881 0.674504 O\n0.402058 0.476184 0.670166 O\n0.717179 0.137365 0.663497 O\n0.908902 0.953697 0.662315 O\n0.766978 0.516865 0.822460 O\n0.260884 0.019715 0.811514 O\n0.574268 0.319756 0.849496 O\n0.077580 0.832242 0.854125 O\n0.695573 0.949425 0.945890 O\n0.202544 0.449501 0.951437 O\n",
"nsites": 46,
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"density": 2.6164417888522933,
"density_atomic": 0.07414013231382263,
"volume": 620.4466941775851,
"volume_molar": 8.12264636176976,
"formula_full": "Na6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Mn2P2(CO7)2",
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"energy": -345.18373968000003,
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"spacegroup": 1
},
{
"id": "mp-1069461",
"created_at": "2022-09-04T14:48:30.916625Z",
"structure_string": "Ho1 Si3 Ir1\n1.0\n-2.090792 2.090792 4.916456\n2.090792 -2.090792 4.916456\n2.090792 2.090792 -4.916456\nHo Si Ir\n1 3 1\ndirect\n0.997389 0.997389 0.000000 Ho\n0.414749 0.414749 0.000000 Si\n0.265049 0.765049 0.500000 Si\n0.765049 0.265049 0.500000 Si\n0.651764 0.651764 0.000000 Ir\n",
"nsites": 5,
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"elements": [
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],
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"density": 8.526118753550328,
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"volume": 85.96740304036486,
"volume_molar": 10.354156037614583,
"formula_full": "Ho1 Si3 Ir1",
"formula_reduced": "HoSi3Ir",
"formula_anonymous": "ABC3",
"energy": -33.54893626,
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{
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{
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"structure_string": "Li12 Ni12 P12 O48\n1.0\n5.501318 0.000000 0.000000\n0.000000 8.108965 0.000000\n0.000000 0.000000 19.898329\nLi Ni P O\n12 12 12 48\ndirect\n0.693584 0.270825 0.975275 Li\n0.314352 0.748717 0.178768 Li\n0.713400 0.257056 0.159509 Li\n0.213400 0.757056 0.340491 Li\n0.814352 0.248717 0.321232 Li\n0.193584 0.770825 0.524725 Li\n0.693584 0.229175 0.475275 Li\n0.314352 0.751283 0.678768 Li\n0.713400 0.242944 0.659509 Li\n0.213400 0.742944 0.840491 Li\n0.814352 0.251283 0.821232 Li\n0.193584 0.729175 0.024725 Li\n0.752547 0.983273 0.062319 Ni\n0.190706 0.422760 0.089226 Ni\n0.764018 0.560841 0.240980 Ni\n0.264018 0.060841 0.259020 Ni\n0.690706 0.922760 0.410774 Ni\n0.252547 0.483273 0.437681 Ni\n0.752547 0.516727 0.562319 Ni\n0.190706 0.077240 0.589226 Ni\n0.764018 0.939159 0.740980 Ni\n0.264018 0.439159 0.759020 Ni\n0.690706 0.577240 0.910774 Ni\n0.252547 0.016727 0.937681 Ni\n0.694820 0.590983 0.070504 P\n0.264511 0.089807 0.095217 P\n0.745866 0.938361 0.234334 P\n0.245866 0.438361 0.265666 P\n0.764511 0.589807 0.404783 P\n0.194820 0.090983 0.429496 P\n0.694820 0.909017 0.570504 P\n0.264511 0.410193 0.595217 P\n0.745866 0.561639 0.734334 P\n0.245866 0.061639 0.765666 P\n0.764511 0.910193 0.904783 P\n0.194820 0.409017 0.929496 P\n0.666015 0.497992 0.003839 O\n0.350702 0.968460 0.037967 O\n0.442600 0.239377 0.096703 O\n0.015384 0.167912 0.076594 O\n0.843445 0.750944 0.059194 O\n0.435106 0.624213 0.099835 O\n0.843259 0.483007 0.121029 O\n0.262678 0.992739 0.160598 O\n0.759147 0.995543 0.161411 O\n0.116550 0.580052 0.226715 O\n0.493529 0.407711 0.231668 O\n0.091624 0.277106 0.258033 O\n0.591624 0.777106 0.241967 O\n0.993529 0.907711 0.268332 O\n0.616550 0.080052 0.273285 O\n0.259147 0.495543 0.338589 O\n0.762678 0.492739 0.339402 O\n0.343259 0.983007 0.378971 O\n0.935106 0.124213 0.400165 O\n0.343445 0.250944 0.440806 O\n0.515384 0.667912 0.423406 O\n0.942600 0.739377 0.403297 O\n0.850702 0.468460 0.462033 O\n0.166015 0.997992 0.496161 O\n0.666015 0.002008 0.503839 O\n0.350702 0.531540 0.537967 O\n0.442600 0.260623 0.596703 O\n0.015384 0.332088 0.576594 O\n0.843445 0.749056 0.559194 O\n0.435106 0.875787 0.599835 O\n0.843259 0.016993 0.621029 O\n0.262678 0.507261 0.660598 O\n0.759147 0.504457 0.661411 O\n0.116550 0.919948 0.726715 O\n0.493529 0.092289 0.731668 O\n0.091624 0.222894 0.758033 O\n0.591624 0.722894 0.741967 O\n0.993529 0.592289 0.768332 O\n0.616550 0.419948 0.773285 O\n0.259147 0.004457 0.838589 O\n0.762678 0.007261 0.839402 O\n0.343259 0.516993 0.878971 O\n0.935106 0.375787 0.900165 O\n0.343445 0.249056 0.940806 O\n0.515384 0.832088 0.923406 O\n0.942600 0.760623 0.903297 O\n0.850702 0.031540 0.962033 O\n0.166015 0.502008 0.996161 O\n",
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{
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{
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"structure_string": "Cd1 Cu2 Se2\n1.0\n2.007833 -3.477669 0.000000\n2.007833 3.477669 0.000000\n0.000000 0.000000 6.949952\nCd Cu Se\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.666667 0.333333 0.595191 Cu\n0.333333 0.666667 0.404809 Cu\n0.666667 0.333333 0.245149 Se\n0.333333 0.666667 0.754851 Se\n",
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]
}