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{
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{
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{
"id": "mp-1026870",
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"structure_string": "Mg14 Co1 Si1\n1.0\n6.182738 0.000000 -0.000000\n-3.091369 5.354407 -0.000000\n0.000000 -0.000000 10.129234\nMg Co Si\n14 1 1\ndirect\n0.164444 0.832221 0.125000 Mg\n0.167213 0.833606 0.625000 Mg\n0.667779 0.335556 0.125000 Mg\n0.666394 0.332787 0.625000 Mg\n0.667779 0.832221 0.125000 Mg\n0.666394 0.833606 0.625000 Mg\n0.326970 0.173030 0.366595 Mg\n0.326970 0.173030 0.883405 Mg\n0.326970 0.653941 0.366595 Mg\n0.326970 0.653941 0.883405 Mg\n0.846059 0.173030 0.366595 Mg\n0.846059 0.173030 0.883405 Mg\n0.833333 0.666667 0.374841 Mg\n0.833333 0.666667 0.875159 Mg\n0.166667 0.333333 0.125000 Co\n0.166667 0.333333 0.625000 Si\n",
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"structure_string": "Ba6 Na2 Ir4 O18\n1.0\n5.156375 2.990372 0.000000\n-5.156375 2.990372 0.000000\n0.000000 0.571413 14.862755\nBa Na Ir O\n6 2 4 18\ndirect\n0.328044 0.660010 0.584748 Ba\n0.998575 0.001425 0.750000 Ba\n0.339990 0.671956 0.915252 Ba\n0.671956 0.339990 0.415252 Ba\n0.001425 0.998575 0.250000 Ba\n0.660010 0.328044 0.084748 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.684150 0.347712 0.842550 Ir\n0.347712 0.684150 0.342550 Ir\n0.315850 0.652288 0.157450 Ir\n0.652288 0.315850 0.657450 Ir\n0.146168 0.329960 0.097944 O\n0.670040 0.853832 0.402056 O\n0.853832 0.670040 0.902056 O\n0.329960 0.146168 0.597944 O\n0.794125 0.142777 0.590737 O\n0.857223 0.205875 0.909263 O\n0.205875 0.857223 0.409263 O\n0.142777 0.794125 0.090737 O\n0.794425 0.610558 0.576903 O\n0.389442 0.205575 0.923097 O\n0.205575 0.389442 0.423097 O\n0.610558 0.794425 0.076903 O\n0.035849 0.519207 0.260392 O\n0.480793 0.964151 0.239608 O\n0.964151 0.480793 0.739608 O\n0.519207 0.035849 0.760392 O\n0.481282 0.518718 0.250000 O\n0.518718 0.481282 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:48:25.906789Z",
"structure_string": "Y12 Mn12 Sn24\n1.0\n9.018693 0.000000 0.000000\n0.000000 10.485970 0.000000\n0.000000 0.000000 11.462138\nY Mn Sn\n12 12 24\ndirect\n0.243999 0.828600 0.452398 Y\n0.243999 0.171400 0.547602 Y\n0.756001 0.328600 0.047602 Y\n0.756001 0.671400 0.952398 Y\n0.756001 0.171400 0.547602 Y\n0.756001 0.828600 0.452398 Y\n0.243999 0.671400 0.952398 Y\n0.243999 0.328600 0.047602 Y\n0.000000 0.835451 0.179621 Y\n0.000000 0.164549 0.820379 Y\n0.000000 0.335451 0.320379 Y\n0.000000 0.664549 0.679621 Y\n0.247099 0.587960 0.254515 Mn\n0.247099 0.412040 0.745485 Mn\n0.752901 0.087960 0.245485 Mn\n0.752901 0.912040 0.754515 Mn\n0.752901 0.412040 0.745485 Mn\n0.752901 0.587960 0.254515 Mn\n0.247099 0.912040 0.754515 Mn\n0.247099 0.087960 0.245485 Mn\n0.243045 0.500000 0.500000 Mn\n0.756955 0.000000 0.000000 Mn\n0.756955 0.500000 0.500000 Mn\n0.243045 0.000000 0.000000 Mn\n0.338597 0.838033 0.180957 Sn\n0.338597 0.161967 0.819043 Sn\n0.661403 0.338033 0.319043 Sn\n0.661403 0.661967 0.680957 Sn\n0.661403 0.161967 0.819043 Sn\n0.661403 0.838033 0.180957 Sn\n0.338597 0.661967 0.680957 Sn\n0.338597 0.338033 0.319043 Sn\n0.500000 0.544816 0.124625 Sn\n0.500000 0.455184 0.875375 Sn\n0.500000 0.044816 0.375375 Sn\n0.500000 0.955184 0.624625 Sn\n0.000000 0.540874 0.122244 Sn\n0.000000 0.459126 0.877756 Sn\n0.000000 0.040874 0.377756 Sn\n0.000000 0.959126 0.622244 Sn\n0.500000 0.623870 0.405103 Sn\n0.500000 0.376130 0.594897 Sn\n0.500000 0.123870 0.094897 Sn\n0.500000 0.876130 0.905103 Sn\n0.000000 0.628532 0.399341 Sn\n0.000000 0.371468 0.600659 Sn\n0.000000 0.128532 0.100659 Sn\n0.000000 0.871468 0.899341 Sn\n",
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{
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{
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{
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"structure_string": "K8 Nd4 P8 S28\n1.0\n6.949572 0.000000 0.000000\n0.000000 9.226998 0.000000\n0.000000 7.228654 20.163665\nK Nd P S\n8 4 8 28\ndirect\n0.987138 0.752670 0.490341 K\n0.487138 0.247330 0.009659 K\n0.012862 0.247330 0.509659 K\n0.512862 0.752670 0.990341 K\n0.542501 0.162177 0.683527 K\n0.042501 0.837823 0.816473 K\n0.457499 0.837823 0.316473 K\n0.957499 0.162177 0.183527 K\n0.967080 0.341386 0.848867 Nd\n0.467080 0.658614 0.651133 Nd\n0.032920 0.658614 0.151133 Nd\n0.532920 0.341386 0.348867 Nd\n0.489265 0.962987 0.455792 P\n0.510735 0.037013 0.544208 P\n0.010735 0.962987 0.955792 P\n0.989265 0.037013 0.044208 P\n0.987449 0.569069 0.328842 P\n0.487449 0.430931 0.171158 P\n0.012551 0.430931 0.671158 P\n0.512551 0.569069 0.828842 P\n0.536542 0.267962 0.505988 S\n0.036542 0.732038 0.994012 S\n0.463458 0.732038 0.494012 S\n0.963458 0.267962 0.005988 S\n0.759105 0.923261 0.097109 S\n0.259105 0.076739 0.402891 S\n0.240895 0.076739 0.902891 S\n0.740895 0.923261 0.597109 S\n0.732567 0.044342 0.401599 S\n0.767433 0.044342 0.901599 S\n0.232567 0.955658 0.098401 S\n0.267433 0.955658 0.598401 S\n0.776062 0.491199 0.610639 S\n0.276062 0.508801 0.889361 S\n0.223938 0.508801 0.389361 S\n0.723938 0.491199 0.110639 S\n0.741701 0.563805 0.889600 S\n0.241701 0.436195 0.610400 S\n0.258299 0.436195 0.110400 S\n0.758299 0.563805 0.389600 S\n0.525468 0.217453 0.241428 S\n0.025468 0.782547 0.258572 S\n0.474532 0.782547 0.758572 S\n0.974532 0.217453 0.741428 S\n0.579008 0.418090 0.779279 S\n0.079008 0.581910 0.720721 S\n0.420992 0.581910 0.220721 S\n0.920992 0.418090 0.279279 S\n",
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"elements": [
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],
"chemical_system": "K-Nd-P-S",
"density": 2.613986458506163,
"density_atomic": 0.03712387303813449,
"volume": 1292.9685421209501,
"volume_molar": 16.221746997717396,
"formula_full": "K8 Nd4 P8 S28",
"formula_reduced": "K2NdP2S7",
"formula_anonymous": "AB2C2D7",
"energy": -250.80819354,
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"energy_uncorrected": -236.72419354,
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"total_magnetization": 9.28e-05,
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"updated_at": "2021-11-28T01:39:44.255000Z",
"spacegroup": 14
},
{
"id": "mp-1246836",
"created_at": "2022-09-04T14:48:29.897230Z",
"structure_string": "Sr2 Pd1 N2\n1.0\n1.175583 -2.457900 2.723908\n1.175583 -2.457900 -2.723908\n4.716582 5.276050 0.000000\nSr Pd N\n2 1 2\ndirect\n0.150051 0.650051 0.800102 Sr\n0.849949 0.349949 0.199898 Sr\n0.500000 0.000000 0.500000 Pd\n0.648622 0.148622 0.797244 N\n0.351378 0.851378 0.202756 N\n",
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"elements": [
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"Pd",
"N"
],
"chemical_system": "N-Pd-Sr",
"density": 5.30425907778795,
"density_atomic": 0.05157529643325135,
"volume": 96.94563765563598,
"volume_molar": 11.676405520603925,
"formula_full": "Sr2 Pd1 N2",
"formula_reduced": "Sr2PdN2",
"formula_anonymous": "AB2C2",
"energy": -27.98472566,
"energy_per_atom": -5.596945132,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -27.26272566,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.7273781,
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"updated_at": "2021-11-28T01:39:44.253000Z",
"spacegroup": 139
},
{
"id": "mp-18829",
"created_at": "2022-09-04T14:48:22.101469Z",
"structure_string": "Sr2 Zn1 Mo1 O6\n1.0\n0.000000 4.023242 4.023242\n4.023242 0.000000 4.023242\n4.023242 4.023242 0.000000\nSr Zn Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Mo\n0.758982 0.241018 0.758982 O\n0.241018 0.241018 0.758982 O\n0.758982 0.758982 0.241018 O\n0.758982 0.241018 0.241018 O\n0.241018 0.758982 0.241018 O\n0.241018 0.758982 0.758982 O\n",
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"elements": [
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],
"chemical_system": "Mo-O-Sr-Zn",
"density": 5.515215547027888,
"density_atomic": 0.07677883802231925,
"volume": 130.24422168375415,
"volume_molar": 7.843490361562117,
"formula_full": "Sr2 Zn1 Mo1 O6",
"formula_reduced": "Sr2ZnMoO6",
"formula_anonymous": "ABC2D6",
"energy": -70.65349886,
"energy_per_atom": -7.065349886,
"energy_above_hull": null,
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"total_magnetization": 3.3e-05,
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"updated_at": "2021-11-28T01:39:44.219000Z",
"spacegroup": 225
}
]
}