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{
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{
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{
"id": "mp-1093984",
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"structure_string": "Sr1 Li2 In1\n1.0\n-6.302284 6.518525 8.821404\n6.302284 -6.518525 8.821404\n6.302284 6.518525 -8.821404\nSr Li In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.277335 0.000000 0.277335 Li\n0.722665 0.000000 0.722665 Li\n0.500000 0.000000 0.500000 In\n",
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{
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{
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"structure_string": "Bi1 B1\n1.0\n0.000000 2.771190 2.771190\n2.771190 0.000000 2.771190\n2.771190 2.771190 0.000000\nBi B\n1 1\ndirect\n0.250000 0.250000 0.250000 Bi\n0.000000 0.000000 0.000000 B\n",
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{
"id": "mp-768526",
"created_at": "2022-09-04T14:47:04.456848Z",
"structure_string": "Ni4 S6 O24\n1.0\n4.245938 6.452491 0.000000\n-4.245938 6.452491 0.000000\n0.000000 3.668552 7.894361\nNi S O\n4 6 24\ndirect\n0.376314 0.875649 0.481681 Ni\n0.875649 0.376314 0.981681 Ni\n0.124351 0.623686 0.018319 Ni\n0.623686 0.124351 0.518319 Ni\n0.750440 0.541622 0.320266 S\n0.541622 0.750440 0.820266 S\n0.050813 0.949187 0.250000 S\n0.949187 0.050813 0.750000 S\n0.458378 0.249560 0.179734 S\n0.249560 0.458378 0.679734 S\n0.867420 0.959710 0.384335 O\n0.959710 0.867420 0.884335 O\n0.872497 0.503538 0.431909 O\n0.608196 0.740308 0.312137 O\n0.870742 0.536925 0.140589 O\n0.503538 0.872497 0.931909 O\n0.213089 0.907592 0.322723 O\n0.651123 0.393460 0.380283 O\n0.740308 0.608196 0.812137 O\n0.536925 0.870742 0.640589 O\n0.907592 0.213089 0.822723 O\n0.606540 0.348877 0.119717 O\n0.393460 0.651123 0.880283 O\n0.092408 0.786911 0.177277 O\n0.463075 0.129258 0.359411 O\n0.259692 0.391804 0.187863 O\n0.348877 0.606540 0.619717 O\n0.786911 0.092408 0.677277 O\n0.496462 0.127503 0.068091 O\n0.129258 0.463075 0.859411 O\n0.391804 0.259692 0.687863 O\n0.127503 0.496462 0.568091 O\n0.040290 0.132580 0.115665 O\n0.132580 0.040290 0.615665 O\n",
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"formula_full": "Ni4 S6 O24",
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{
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"structure_string": "Ho2 Co1 Ge4\n1.0\n0.000000 0.000000 4.099793\n4.121538 0.000000 0.000000\n2.060768 7.925898 0.000000\nHo Co Ge\n2 1 4\ndirect\n0.250000 0.895668 0.208664 Ho\n0.750000 0.104171 0.791658 Ho\n0.250000 0.691145 0.617709 Co\n0.250000 0.260168 0.479664 Ge\n0.750000 0.757674 0.484651 Ge\n0.250000 0.546756 0.906489 Ge\n0.750000 0.443417 0.113166 Ge\n",
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{
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"structure_string": "Ca2 P2 O12\n1.0\n7.428714 3.028562 0.000000\n-7.428714 3.028562 0.000000\n0.000000 2.386572 5.588978\nCa P O\n2 2 12\ndirect\n0.313250 0.686750 0.250000 Ca\n0.686750 0.313250 0.750000 Ca\n0.835870 0.164130 0.250000 P\n0.164130 0.835870 0.750000 P\n0.672845 0.879729 0.381960 O\n0.327155 0.120271 0.618040 O\n0.120271 0.327155 0.118040 O\n0.879729 0.672845 0.881960 O\n0.144527 0.070366 0.194691 O\n0.855473 0.929634 0.805309 O\n0.929634 0.855473 0.305309 O\n0.070366 0.144527 0.694691 O\n0.708915 0.152817 0.076042 O\n0.291085 0.847183 0.923958 O\n0.847183 0.291085 0.423958 O\n0.152817 0.708915 0.576042 O\n",
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{
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{
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"structure_string": "Li6 Lu2\n1.0\n3.208090 -5.556574 0.000000\n3.208090 5.556574 0.000000\n0.000000 0.000000 5.003580\nLi Lu\n6 2\ndirect\n0.847001 0.152999 0.750000 Li\n0.305999 0.152999 0.750000 Li\n0.847001 0.694001 0.750000 Li\n0.152999 0.847001 0.250000 Li\n0.694001 0.847001 0.250000 Li\n0.152999 0.305999 0.250000 Li\n0.666667 0.333333 0.250000 Lu\n0.333333 0.666667 0.750000 Lu\n",
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{
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"structure_string": "Mn8 O13 F3\n1.0\n4.494564 0.086633 -4.979167\n0.101685 5.544476 0.004999\n4.516973 0.095015 5.000091\nMn O F\n8 13 3\ndirect\n0.375048 0.358563 0.139775 Mn\n0.113138 0.636447 0.373880 Mn\n0.880473 0.169076 0.131951 Mn\n0.373357 0.150051 0.620071 Mn\n0.139492 0.859449 0.874745 Mn\n0.638353 0.852110 0.372015 Mn\n0.625611 0.654186 0.875197 Mn\n0.872835 0.354575 0.629961 Mn\n0.159373 0.115575 0.080003 O\n0.168641 0.609309 0.093914 O\n0.324632 0.389247 0.405291 O\n0.574744 0.613059 0.156600 O\n0.076519 0.607089 0.654723 O\n0.092752 0.109161 0.669529 O\n0.596096 0.113825 0.171449 O\n0.404878 0.886009 0.820426 O\n0.655278 0.105613 0.573303 O\n0.907502 0.885473 0.323290 O\n0.921422 0.393909 0.352792 O\n0.669220 0.610190 0.591007 O\n0.820750 0.387143 0.903992 O\n0.342337 0.867093 0.407726 F\n0.409684 0.379929 0.858350 F\n0.857867 0.892922 0.920007 F\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -166.46863063,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0012313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.991000Z",
"spacegroup": 1
},
{
"id": "mp-1094069",
"created_at": "2022-09-04T14:47:04.279334Z",
"structure_string": "Sr2 Cd2 Cu1 S2 O2\n1.0\n-2.030984 2.030984 10.470940\n2.030984 -2.030984 10.470940\n2.030984 2.030984 -10.470940\nSr Cd Cu S O\n2 2 1 2 2\ndirect\n0.578483 0.578483 0.000000 Sr\n0.421517 0.421517 0.000000 Sr\n0.250000 0.750000 0.500000 Cd\n0.750000 0.250000 0.500000 Cd\n0.000000 0.000000 0.000000 Cu\n0.855444 0.855444 0.000000 S\n0.144556 0.144556 0.000000 S\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Sr",
"Cd",
"Cu",
"S",
"O"
],
"chemical_system": "Cd-Cu-O-S-Sr",
"density": 5.379901094949108,
"density_atomic": 0.052093536662002754,
"volume": 172.76615443475234,
"volume_molar": 11.560245561888634,
"formula_full": "Sr2 Cd2 Cu1 S2 O2",
"formula_reduced": "Sr2Cd2Cu(SO)2",
"formula_anonymous": "AB2C2D2E2",
"energy": -40.553692600000005,
"energy_per_atom": -4.505965844444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.1736926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0125633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.319000Z",
"spacegroup": 139
}
]
}