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{
"id": "mp-649453",
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{
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"created_at": "2022-09-04T14:39:08.840225Z",
"structure_string": "Y2 Mg12 B2\n1.0\n4.750320 0.000000 0.000000\n0.000000 6.324750 0.000000\n0.000000 0.000000 11.486434\nY Mg B\n2 12 2\ndirect\n0.000000 0.500000 0.306461 Y\n0.000000 0.000000 0.806461 Y\n0.000000 0.742972 0.075674 Mg\n0.000000 0.257028 0.075674 Mg\n0.000000 0.000000 0.334917 Mg\n0.500000 0.246202 0.421722 Mg\n0.500000 0.753798 0.421722 Mg\n0.500000 0.000000 0.173323 Mg\n0.000000 0.242972 0.575674 Mg\n0.000000 0.757028 0.575674 Mg\n0.000000 0.500000 0.834917 Mg\n0.500000 0.746202 0.921722 Mg\n0.500000 0.253798 0.921722 Mg\n0.500000 0.500000 0.673323 Mg\n0.500000 0.500000 0.190506 B\n0.500000 0.000000 0.690506 B\n",
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"density": 2.362990679836664,
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"formula_full": "Y2 Mg12 B2",
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{
"id": "mp-702",
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"structure_string": "Ce1 Hg1\n1.0\n3.829011 0.000000 0.000000\n0.000000 3.829011 0.000000\n0.000000 0.000000 3.829011\nCe Hg\n1 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Hg\n",
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},
{
"id": "mp-1227648",
"created_at": "2022-09-04T14:39:12.608108Z",
"structure_string": "Ca1 In6 Cu6\n1.0\n-2.783642 4.608040 4.650092\n2.783642 -4.608040 4.650092\n2.783642 4.608040 -4.650092\nCa In Cu\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.661508 0.000000 0.661508 In\n0.338492 0.000000 0.338492 In\n0.657487 0.657487 0.000000 In\n0.342513 0.342513 0.000000 In\n0.184252 0.684252 0.500000 In\n0.815748 0.315748 0.500000 In\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.236497 0.500000 0.736497 Cu\n0.763503 0.500000 0.263503 Cu\n",
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{
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"created_at": "2022-09-04T14:39:28.598488Z",
"structure_string": "Lu4 Cu4 S8\n1.0\n3.893884 0.000000 0.000000\n0.000000 6.202704 0.000000\n0.000000 0.000000 13.151800\nLu Cu S\n4 4 8\ndirect\n0.250000 0.502853 0.133610 Lu\n0.750000 0.497147 0.866390 Lu\n0.750000 0.002853 0.366390 Lu\n0.250000 0.997147 0.633610 Lu\n0.250000 0.120892 0.953632 Cu\n0.750000 0.620892 0.546368 Cu\n0.750000 0.879108 0.046368 Cu\n0.250000 0.379108 0.453632 Cu\n0.250000 0.264503 0.792660 S\n0.750000 0.735497 0.207340 S\n0.750000 0.764503 0.707340 S\n0.250000 0.235497 0.292660 S\n0.250000 0.740893 0.959319 S\n0.250000 0.759107 0.459319 S\n0.750000 0.240893 0.540681 S\n0.750000 0.259107 0.040681 S\n",
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"density": 6.328349554368888,
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"formula_full": "Lu4 Cu4 S8",
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{
"id": "mp-998358",
"created_at": "2022-09-04T14:39:36.567631Z",
"structure_string": "Mg1 Ag1 F3\n1.0\n3.988217 0.000000 0.000000\n0.000000 3.988217 0.000000\n0.000000 0.000000 3.988217\nMg Ag F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
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{
"id": "mp-1182486",
"created_at": "2022-09-04T14:39:22.368467Z",
"structure_string": "Ba2 H32 O20\n1.0\n4.572814 4.492508 0.000000\n-4.572814 4.492508 0.000000\n0.000000 0.676210 11.729623\nBa H O\n2 32 20\ndirect\n0.982166 0.007002 0.494272 Ba\n0.007002 0.982166 0.994272 Ba\n0.723042 0.414639 0.394833 H\n0.963307 0.467888 0.360159 H\n0.221514 0.733144 0.281388 H\n0.284376 0.610854 0.394721 H\n0.396359 0.293588 0.395623 H\n0.283389 0.202099 0.286905 H\n0.592545 0.737217 0.398140 H\n0.534604 0.971927 0.366088 H\n0.202099 0.283389 0.786905 H\n0.293588 0.396359 0.895623 H\n0.737217 0.592545 0.898140 H\n0.971927 0.534604 0.866088 H\n0.733144 0.221514 0.781388 H\n0.610854 0.284376 0.894721 H\n0.414639 0.723042 0.894833 H\n0.467888 0.963307 0.860159 H\n0.268532 0.603878 0.607033 H\n0.124395 0.694028 0.707576 H\n0.696791 0.385393 0.611695 H\n0.931442 0.431620 0.641540 H\n0.641913 0.858710 0.713500 H\n0.583203 0.722261 0.609762 H\n0.369001 0.057973 0.662835 H\n0.360445 0.293217 0.614688 H\n0.858710 0.641913 0.213500 H\n0.722261 0.583203 0.109762 H\n0.057973 0.369001 0.162835 H\n0.293217 0.360445 0.114688 H\n0.431620 0.931442 0.141540 H\n0.385393 0.696791 0.111695 H\n0.603878 0.268532 0.107033 H\n0.694028 0.124395 0.207576 H\n0.495542 0.503798 0.443341 O\n0.503798 0.495542 0.943341 O\n0.486197 0.496750 0.570650 O\n0.496750 0.486197 0.070650 O\n0.856175 0.354536 0.360814 O\n0.161537 0.678377 0.356728 O\n0.335201 0.161207 0.362929 O\n0.654654 0.875550 0.368374 O\n0.161207 0.335201 0.862929 O\n0.875550 0.654654 0.868374 O\n0.678377 0.161537 0.856728 O\n0.354536 0.856175 0.860814 O\n0.124065 0.661593 0.627001 O\n0.826623 0.316814 0.641473 O\n0.634953 0.865869 0.630591 O\n0.270733 0.171905 0.650905 O\n0.865869 0.634953 0.130591 O\n0.171905 0.270733 0.150905 O\n0.316814 0.826623 0.141473 O\n0.661593 0.124065 0.127001 O\n",
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{
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"structure_string": "Tm2 Zn1 Tc1\n1.0\n0.000000 3.440819 3.440819\n3.440819 0.000000 3.440819\n3.440819 3.440819 0.000000\nTm Zn Tc\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Tc\n",
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{
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"structure_string": "Mg4 Si8\n1.0\n1.942605 5.020227 0.000000\n-1.942605 5.020227 0.000000\n0.000000 1.547246 10.671310\nMg Si\n4 8\ndirect\n0.154856 0.154856 0.894495 Mg\n0.558687 0.558687 0.665175 Mg\n0.441313 0.441313 0.334825 Mg\n0.845144 0.845144 0.105505 Mg\n0.261329 0.261329 0.638914 Si\n0.438303 0.438303 0.914110 Si\n0.561697 0.561697 0.085890 Si\n0.738671 0.738671 0.361086 Si\n0.862107 0.862107 0.799999 Si\n0.882072 0.882072 0.542105 Si\n0.117928 0.117928 0.457895 Si\n0.137893 0.137893 0.200001 Si\n",
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{
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{
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"created_at": "2022-09-04T14:39:09.841866Z",
"structure_string": "P2 H20 S2 N6 O4\n1.0\n6.926531 0.000000 0.000000\n0.250418 7.096519 0.000000\n0.541592 1.963731 7.633982\nP H S N O\n2 20 2 6 4\ndirect\n0.201868 0.360485 0.220997 P\n0.798132 0.639515 0.779003 P\n0.149487 0.604377 0.967668 H\n0.850513 0.395623 0.032332 H\n0.358836 0.637653 0.057040 H\n0.641164 0.362347 0.942960 H\n0.213413 0.729040 0.583703 H\n0.786587 0.270960 0.416297 H\n0.316242 0.841548 0.388700 H\n0.683758 0.158452 0.611300 H\n0.463512 0.708112 0.547925 H\n0.536488 0.291888 0.452075 H\n0.308332 0.597763 0.447380 H\n0.691668 0.402237 0.552620 H\n0.874362 0.780108 0.374648 H\n0.125638 0.219892 0.625352 H\n0.744778 0.878965 0.993713 H\n0.255222 0.121035 0.006287 H\n0.957430 0.990449 0.247840 H\n0.042570 0.009551 0.752160 H\n0.021892 0.777570 0.198622 H\n0.978108 0.222430 0.801378 H\n0.377367 0.144404 0.125727 S\n0.622633 0.855596 0.874273 S\n0.225627 0.575303 0.079491 N\n0.774373 0.424697 0.920509 N\n0.328063 0.721389 0.493570 N\n0.671937 0.278611 0.506430 N\n0.988791 0.846328 0.296593 N\n0.011209 0.153672 0.703407 N\n0.304584 0.366585 0.383904 O\n0.695416 0.633415 0.616096 O\n0.992359 0.303043 0.233201 O\n0.007641 0.696957 0.766799 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
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"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-P-S",
"density": 1.3022335776415879,
"density_atomic": 0.09060801857272668,
"volume": 375.24272725056716,
"volume_molar": 6.646366243144716,
"formula_full": "P2 H20 S2 N6 O4",
"formula_reduced": "PH10SN3O2",
"formula_anonymous": "ABC2D3E10",
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"energy_per_atom": -5.427320992647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.60891375,
"band_gap": 3.8896,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.814000Z",
"spacegroup": 2
},
{
"id": "mp-16227",
"created_at": "2022-09-04T14:39:13.413447Z",
"structure_string": "Zn12 Ni8 Ge4\n1.0\n0.000000 5.449883 5.449883\n5.449883 0.000000 5.449883\n5.449883 5.449883 0.000000\nZn Ni Ge\n12 8 4\ndirect\n0.183793 0.816207 0.183793 Zn\n0.433793 0.066207 0.066207 Zn\n0.066207 0.433793 0.433793 Zn\n0.433793 0.066207 0.433793 Zn\n0.066207 0.066207 0.433793 Zn\n0.433793 0.433793 0.066207 Zn\n0.183793 0.183793 0.816207 Zn\n0.816207 0.183793 0.183793 Zn\n0.183793 0.816207 0.816207 Zn\n0.816207 0.816207 0.183793 Zn\n0.066207 0.433793 0.066207 Zn\n0.816207 0.183793 0.816207 Zn\n0.838556 0.838556 0.838556 Ni\n0.765668 0.411444 0.411444 Ni\n0.411444 0.765668 0.411444 Ni\n0.411444 0.411444 0.765668 Ni\n0.838556 0.484332 0.838556 Ni\n0.838556 0.838556 0.484332 Ni\n0.484332 0.838556 0.838556 Ni\n0.411444 0.411444 0.411444 Ni\n0.625000 0.625000 0.625000 Ge\n0.125000 0.625000 0.625000 Ge\n0.625000 0.125000 0.625000 Ge\n0.625000 0.625000 0.125000 Ge\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Zn",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Zn",
"density": 7.924836699538967,
"density_atomic": 0.07413438851003674,
"volume": 323.7363992926271,
"volume_molar": 8.123275690315687,
"formula_full": "Zn12 Ni8 Ge4",
"formula_reduced": "Zn3Ni2Ge",
"formula_anonymous": "AB2C3",
"energy": -85.40283443,
"energy_per_atom": -3.558451434583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.40283443,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014294,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.814000Z",
"spacegroup": 227
}
]
}