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{
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{
"id": "mp-1049271",
"created_at": "2022-09-04T14:42:11.544821Z",
"structure_string": "Ca2 La2 Mn2 Cr2 O12\n1.0\n5.455189 0.000004 -0.001765\n0.000004 5.489374 0.000017\n-0.012134 0.000024 7.716541\nCa La Mn Cr O\n2 2 2 2 12\ndirect\n0.490678 0.458631 0.749995 Ca\n0.990678 0.041376 0.250003 Ca\n0.006328 0.969367 0.750058 La\n0.506327 0.530626 0.250063 La\n0.500344 0.999998 0.000564 Mn\n0.000344 0.499998 0.500568 Mn\n0.500247 0.999738 0.499467 Cr\n0.000243 0.500255 0.999470 Cr\n0.070375 0.481378 0.255436 O\n0.570373 0.018628 0.755435 O\n0.222944 0.212661 0.962539 O\n0.722942 0.287341 0.462541 O\n0.211434 0.221909 0.538225 O\n0.711437 0.278091 0.038225 O\n0.294747 0.717777 0.958014 O\n0.794750 0.782224 0.458014 O\n0.282540 0.707254 0.541380 O\n0.782538 0.792745 0.041380 O\n0.420364 0.985696 0.244312 O\n0.920365 0.514307 0.744313 O\n",
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"formula_full": "Ca2 La2 Mn2 Cr2 O12",
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{
"id": "mp-626785",
"created_at": "2022-09-04T14:42:11.556697Z",
"structure_string": "K2 H2 O2\n1.0\n2.006672 -5.447890 0.000000\n2.006672 5.447890 0.000000\n0.000000 0.000000 3.936683\nK H O\n2 2 2\ndirect\n0.643043 0.356957 0.237191 K\n0.356957 0.643043 0.737191 K\n0.960984 0.039016 0.101659 H\n0.039016 0.960984 0.601659 H\n0.889803 0.110197 0.255735 O\n0.110197 0.889803 0.755735 O\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "H-K-O",
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"volume": 86.07264743870172,
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"formula_full": "K2 H2 O2",
"formula_reduced": "KHO",
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"energy": -28.22500599,
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"updated_at": "2021-11-28T01:35:46.563000Z",
"spacegroup": 36
},
{
"id": "mp-972099",
"created_at": "2022-09-04T14:42:11.560112Z",
"structure_string": "Yb2 Mg6\n1.0\n3.415865 -5.916452 0.000000\n3.415865 5.916452 0.000000\n0.000000 0.000000 5.344696\nYb Mg\n2 6\ndirect\n0.666667 0.333333 0.250000 Yb\n0.333333 0.666667 0.750000 Yb\n0.159255 0.318509 0.250000 Mg\n0.159255 0.840745 0.250000 Mg\n0.681491 0.840745 0.250000 Mg\n0.318509 0.159255 0.750000 Mg\n0.840745 0.159255 0.750000 Mg\n0.840745 0.681491 0.750000 Mg\n",
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"formula_full": "Yb2 Mg6",
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"formula_anonymous": "AB3",
"energy": -12.98071209,
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"total_magnetization": 4.18e-05,
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"updated_at": "2021-11-28T01:35:39.723000Z",
"spacegroup": 194
},
{
"id": "mp-769608",
"created_at": "2022-09-04T14:42:11.565075Z",
"structure_string": "Li8 V2 Cr6 O16\n1.0\n5.139368 0.000000 0.000000\n-1.734488 5.703554 0.000000\n-2.533425 -2.349116 10.133907\nLi V Cr O\n8 2 6 16\ndirect\n0.871995 0.311081 0.875125 Li\n0.627853 0.938969 0.625003 Li\n0.128005 0.688919 0.124875 Li\n0.372147 0.061031 0.374997 Li\n0.874568 0.813039 0.875304 Li\n0.625613 0.436884 0.624600 Li\n0.125432 0.186961 0.124696 Li\n0.374387 0.563116 0.375400 Li\n0.249896 0.624927 0.749861 V\n0.750104 0.375073 0.250139 V\n0.250038 0.124974 0.750103 Cr\n0.500000 0.500000 0.000000 Cr\n0.749962 0.875026 0.249897 Cr\n0.000434 0.249432 0.500102 Cr\n0.500000 0.000000 0.000000 Cr\n0.999566 0.750568 0.499898 Cr\n0.041386 0.715966 0.314360 O\n0.456347 0.538377 0.184913 O\n0.543653 0.461623 0.815087 O\n0.958614 0.284034 0.685640 O\n0.710880 0.911478 0.435506 O\n0.289120 0.088522 0.564494 O\n0.788839 0.838852 0.063915 O\n0.209867 0.661133 0.936194 O\n0.043779 0.211518 0.315305 O\n0.458672 0.034264 0.185416 O\n0.541328 0.965736 0.814584 O\n0.956221 0.788482 0.684695 O\n0.289824 0.589244 0.563193 O\n0.790133 0.338867 0.063806 O\n0.710176 0.410756 0.436807 O\n0.211161 0.161148 0.936085 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cr-Li-O-V",
"density": 4.054910650236825,
"density_atomic": 0.10772531932708435,
"volume": 297.0517998915279,
"volume_molar": 5.590274224869167,
"formula_full": "Li8 V2 Cr6 O16",
"formula_reduced": "Li4VCr3O8",
"formula_anonymous": "AB3C4D8",
"energy": -247.81845125,
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"updated_at": "2021-11-28T01:35:44.828000Z",
"spacegroup": 2
},
{
"id": "mp-752695",
"created_at": "2022-09-04T14:42:11.569729Z",
"structure_string": "Sr3 Ca6 I18\n1.0\n6.880600 -11.917548 0.000000\n6.880600 11.917548 0.000000\n0.000000 0.000000 7.224630\nSr Ca I\n3 6 18\ndirect\n0.333333 0.666667 0.497054 Sr\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.502946 Sr\n0.000000 0.650345 0.000000 Ca\n0.000000 0.316133 0.500000 Ca\n0.349655 0.349655 0.000000 Ca\n0.316133 0.000000 0.500000 Ca\n0.683867 0.683867 0.500000 Ca\n0.650345 0.000000 0.000000 Ca\n0.098695 0.869341 0.749070 I\n0.219963 0.783535 0.248231 I\n0.104603 0.536669 0.749141 I\n0.432066 0.895397 0.749141 I\n0.216465 0.436429 0.248231 I\n0.130659 0.229354 0.749070 I\n0.563571 0.780037 0.248231 I\n0.229354 0.130659 0.250930 I\n0.463331 0.567934 0.749141 I\n0.770646 0.901305 0.749070 I\n0.436429 0.216465 0.751769 I\n0.567934 0.463331 0.250859 I\n0.536669 0.104603 0.250859 I\n0.780037 0.563571 0.751769 I\n0.901305 0.770646 0.250930 I\n0.783535 0.219963 0.751769 I\n0.895397 0.432066 0.250859 I\n0.869341 0.098695 0.250930 I\n",
"nsites": 27,
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"elements": [
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"I"
],
"chemical_system": "Ca-I-Sr",
"density": 3.9068077862855786,
"density_atomic": 0.022787933184991484,
"volume": 1184.837597197391,
"volume_molar": 26.426884400232854,
"formula_full": "Sr3 Ca6 I18",
"formula_reduced": "SrCa2I6",
"formula_anonymous": "AB2C6",
"energy": -95.06362839,
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"updated_at": "2021-11-28T01:35:39.745000Z",
"spacegroup": 150
},
{
"id": "mp-8736",
"created_at": "2022-09-04T14:42:11.581094Z",
"structure_string": "Sr1 Mo6 S8\n1.0\n6.571265 0.000000 0.000000\n0.188560 6.644687 0.000000\n0.038687 0.054361 6.705281\nSr Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.419220 0.228708 0.561736 Mo\n0.764227 0.439320 0.579135 Mo\n0.235773 0.560680 0.420865 Mo\n0.435858 0.583140 0.771594 Mo\n0.564142 0.416860 0.228406 Mo\n0.580780 0.771292 0.438264 Mo\n0.872141 0.615962 0.259575 S\n0.127859 0.384038 0.740425 S\n0.260232 0.875465 0.620158 S\n0.739768 0.124535 0.379842 S\n0.746726 0.760208 0.753578 S\n0.253274 0.239792 0.246422 S\n0.617543 0.264693 0.872434 S\n0.382457 0.735307 0.127566 S\n",
"nsites": 15,
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"elements": [
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"density": 5.216660420196267,
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"volume": 292.77938367701626,
"volume_molar": 11.754391067526923,
"formula_full": "Sr1 Mo6 S8",
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"formula_anonymous": "AB6C8",
"energy": -117.26449045,
"energy_per_atom": -7.817632696666666,
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"spacegroup": 2
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{
"id": "mp-1104605",
"created_at": "2022-09-04T14:42:11.582850Z",
"structure_string": "Nd10 Ir4\n1.0\n3.352880 8.329470 0.000000\n-3.352880 8.329470 0.000000\n0.000000 0.901056 7.294342\nNd Ir\n10 4\ndirect\n0.018033 0.796508 0.919734 Nd\n0.203492 0.981967 0.580266 Nd\n0.981967 0.203492 0.080266 Nd\n0.796508 0.018033 0.419734 Nd\n0.349736 0.215062 0.815725 Nd\n0.784938 0.650264 0.684275 Nd\n0.650264 0.784938 0.184275 Nd\n0.215062 0.349736 0.315725 Nd\n0.567132 0.432868 0.750000 Nd\n0.432868 0.567132 0.250000 Nd\n0.178983 0.598207 0.573923 Ir\n0.401793 0.821017 0.926077 Ir\n0.821017 0.401793 0.426077 Ir\n0.598207 0.178983 0.073923 Ir\n",
"nsites": 14,
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"volume": 407.42858525002435,
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"formula_full": "Nd10 Ir4",
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{
"id": "mp-1222828",
"created_at": "2022-09-04T14:42:11.867668Z",
"structure_string": "La1 Nb2 Ag1 O7\n1.0\n-1.967854 1.967854 10.957506\n1.967854 -1.967854 10.957506\n1.967854 1.967854 -10.957506\nLa Nb Ag O\n1 2 1 7\ndirect\n0.000000 0.000000 0.000000 La\n0.603850 0.603850 0.000000 Nb\n0.396150 0.396150 0.000000 Nb\n0.250000 0.750000 0.500000 Ag\n0.686860 0.686860 0.000000 O\n0.313140 0.313140 0.000000 O\n0.416125 0.916125 0.500000 O\n0.916388 0.416388 0.500000 O\n0.583612 0.083612 0.500000 O\n0.083875 0.583875 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "La1 Nb2 Ag1 O7",
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{
"id": "mp-1279995",
"created_at": "2022-09-04T14:42:11.567653Z",
"structure_string": "Mn12 O16\n1.0\n3.069412 0.000039 0.002510\n0.000123 9.743053 0.000053\n0.008170 0.000054 9.992104\nMn O\n12 16\ndirect\n0.297592 0.750149 0.143412 Mn\n0.702493 0.750010 0.643334 Mn\n0.685998 0.249983 0.854722 Mn\n0.313775 0.249836 0.354962 Mn\n0.208759 0.430359 0.614888 Mn\n0.214528 0.929425 0.885379 Mn\n0.791030 0.430298 0.114864 Mn\n0.214670 0.570524 0.885435 Mn\n0.785620 0.570562 0.385404 Mn\n0.791274 0.069732 0.114875 Mn\n0.785483 0.929432 0.385364 Mn\n0.208256 0.069675 0.614903 Mn\n0.372131 0.498707 0.250466 O\n0.371939 0.001330 0.250446 O\n0.627942 0.001365 0.750403 O\n0.628124 0.498640 0.750448 O\n0.201775 0.749958 0.798649 O\n0.798550 0.750027 0.298570 O\n0.189635 0.249998 0.701561 O\n0.810311 0.249985 0.201680 O\n0.788580 0.112037 0.470934 O\n0.794975 0.611983 0.029098 O\n0.788773 0.387996 0.471005 O\n0.205045 0.887961 0.529037 O\n0.205236 0.612077 0.529096 O\n0.211269 0.112101 0.970970 O\n0.211331 0.387845 0.970994 O\n0.794902 0.888004 0.029100 O\n",
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{
"id": "mp-1217167",
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"structure_string": "Ti3 N4\n1.0\n-2.080425 2.080425 4.204697\n2.080425 -2.080425 4.204697\n2.080425 2.080425 -4.204697\nTi N\n3 4\ndirect\n0.250000 0.750000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.750000 0.250000 0.500000 Ti\n0.000000 0.500000 0.500000 N\n0.260657 0.260657 0.000000 N\n0.500000 0.000000 0.500000 N\n0.739343 0.739343 0.000000 N\n",
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{
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"structure_string": "Pm1 Zn1 Au2\n1.0\n0.000000 3.487524 3.487524\n3.487524 0.000000 3.487524\n3.487524 3.487524 0.000000\nPm Zn Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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"id": "mp-29551",
"created_at": "2022-09-04T14:42:11.588466Z",
"structure_string": "Na3 Hg1\n1.0\n0.000000 3.875865 3.875865\n3.875865 0.000000 3.875865\n3.875865 3.875865 0.000000\nNa Hg\n3 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Hg"
],
"chemical_system": "Hg-Na",
"density": 3.843859535628861,
"density_atomic": 0.0343497887403164,
"volume": 116.44904224127569,
"volume_molar": 17.531813093603702,
"formula_full": "Na3 Hg1",
"formula_reduced": "Na3Hg",
"formula_anonymous": "AB3",
"energy": -4.81672836,
"energy_per_atom": -1.20418209,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.81672836,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.679000Z",
"spacegroup": 225
}
]
}