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{
"id": "mp-973968",
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{
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"formula_full": "Li4 Nb2 Fe3 Co3 O16",
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"formula_anonymous": "A2B3C3D4E16",
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"spacegroup": 8
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{
"id": "mp-1110759",
"created_at": "2022-09-04T14:39:37.172515Z",
"structure_string": "K2 Rb1 Bi1 Cl6\n1.0\n0.000000 5.811508 5.811508\n5.811508 0.000000 5.811508\n5.811508 5.811508 0.000000\nK Rb Bi Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.766602 0.233398 0.233398 Cl\n0.233398 0.233398 0.766602 Cl\n0.233398 0.766602 0.766602 Cl\n0.233398 0.766602 0.233398 Cl\n0.766602 0.233398 0.766602 Cl\n0.766602 0.766602 0.233398 Cl\n",
"nsites": 10,
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"elements": [
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"Bi",
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"chemical_system": "Bi-Cl-K-Rb",
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"density_atomic": 0.025474371877360104,
"volume": 392.5513864735296,
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"formula_full": "K2 Rb1 Bi1 Cl6",
"formula_reduced": "K2RbBiCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.91390513,
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{
"id": "mp-2334",
"created_at": "2022-09-04T14:39:37.201407Z",
"structure_string": "Dy1 Cu1\n1.0\n3.464701 0.000000 0.000000\n0.000000 3.464701 0.000000\n0.000000 0.000000 3.464701\nDy Cu\n1 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Cu\n",
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"formula_full": "Dy1 Cu1",
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"updated_at": "2021-11-28T01:34:26.956000Z",
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{
"id": "mp-982981",
"created_at": "2022-09-04T14:39:37.202280Z",
"structure_string": "Na6 Rh2\n1.0\n3.179238 -5.506601 0.000000\n3.179238 5.506601 0.000000\n0.000000 0.000000 5.213929\nNa Rh\n6 2\ndirect\n0.177469 0.354938 0.250000 Na\n0.645062 0.822531 0.250000 Na\n0.177469 0.822531 0.250000 Na\n0.822531 0.645062 0.750000 Na\n0.354938 0.177469 0.750000 Na\n0.822531 0.177469 0.750000 Na\n0.333333 0.666667 0.750000 Rh\n0.666667 0.333333 0.250000 Rh\n",
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"Rh"
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"density": 3.126724093215808,
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"formula_full": "Na6 Rh2",
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"updated_at": "2021-11-28T01:34:37.137000Z",
"spacegroup": 194
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{
"id": "mp-979938",
"created_at": "2022-09-04T14:39:37.205186Z",
"structure_string": "Yb3 Tc1\n1.0\n-2.415111 2.415111 4.232235\n2.415111 -2.415111 4.232235\n2.415111 2.415111 -4.232235\nYb Tc\n3 1\ndirect\n0.750000 0.250000 0.500000 Yb\n0.250000 0.750000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Tc\n",
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"density": 10.37802616385364,
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"formula_full": "Yb3 Tc1",
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"spacegroup": 139
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{
"id": "mp-1041342",
"created_at": "2022-09-04T14:39:37.157536Z",
"structure_string": "Ba4 Ta4 F28\n1.0\n10.186926 0.000000 0.000000\n0.000000 5.761893 0.000000\n0.000000 0.420058 10.414464\nBa Ta F\n4 4 28\ndirect\n0.331051 0.309903 0.509420 Ba\n0.831051 0.690097 0.990580 Ba\n0.668949 0.690097 0.490580 Ba\n0.168949 0.309903 0.009420 Ba\n0.610598 0.184544 0.185490 Ta\n0.389402 0.815456 0.814510 Ta\n0.889402 0.184544 0.685490 Ta\n0.110598 0.815456 0.314510 Ta\n0.448684 0.101461 0.880416 F\n0.050102 0.331486 0.634751 F\n0.691027 0.468919 0.240598 F\n0.308973 0.531081 0.759402 F\n0.454548 0.880458 0.641398 F\n0.804199 0.255692 0.522761 F\n0.761711 0.000778 0.240616 F\n0.954548 0.119542 0.858602 F\n0.449898 0.331486 0.134751 F\n0.191027 0.531081 0.259402 F\n0.051316 0.101461 0.380416 F\n0.551316 0.898539 0.119584 F\n0.261711 0.999222 0.259384 F\n0.958053 0.387965 0.113136 F\n0.545452 0.119542 0.358602 F\n0.045452 0.880458 0.141398 F\n0.238289 0.999222 0.759384 F\n0.948684 0.898539 0.619584 F\n0.458053 0.612035 0.386864 F\n0.949898 0.668514 0.365249 F\n0.041947 0.612035 0.886864 F\n0.738289 0.000778 0.740616 F\n0.541947 0.387965 0.613136 F\n0.304199 0.744308 0.977239 F\n0.195801 0.744308 0.477239 F\n0.695801 0.255692 0.022761 F\n0.550102 0.668514 0.865249 F\n0.808973 0.468919 0.740598 F\n",
"nsites": 36,
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"volume": 611.2871457737115,
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"formula_full": "Ba4 Ta4 F28",
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"updated_at": "2021-11-28T01:34:30.553000Z",
"spacegroup": 14
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{
"id": "mp-1110829",
"created_at": "2022-09-04T14:39:37.159650Z",
"structure_string": "K2 Na1 Sb1 F6\n1.0\n0.000000 4.475435 4.475435\n4.475435 0.000000 4.475435\n4.475435 4.475435 0.000000\nK Na Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.754522 0.245478 0.245478 F\n0.245478 0.245478 0.754522 F\n0.245478 0.754522 0.754522 F\n0.245478 0.754522 0.245478 F\n0.754522 0.245478 0.754522 F\n0.754522 0.754522 0.245478 F\n",
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"formula_anonymous": "ABC2D6",
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{
"id": "mp-1190848",
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"structure_string": "Na2 H8 C4 I2 N4 O4\n1.0\n10.434345 0.000000 0.000000\n0.000000 4.877055 0.000000\n-0.763708 0.000000 7.586064\nNa H C I N O\n2 8 4 2 4 4\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.338371 0.369568 0.178410 H\n0.661629 0.869568 0.321590 H\n0.661629 0.630432 0.821590 H\n0.338371 0.130432 0.678410 H\n0.351251 0.094076 0.284648 H\n0.648749 0.594076 0.215352 H\n0.648749 0.905924 0.715352 H\n0.351251 0.405924 0.784648 H\n0.192540 0.711758 0.475720 C\n0.807460 0.211758 0.024280 C\n0.807460 0.288242 0.524280 C\n0.192540 0.788242 0.975720 C\n0.000000 0.500000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.294443 0.810258 0.463975 N\n0.705557 0.310258 0.036025 N\n0.705557 0.189742 0.536025 N\n0.294443 0.689742 0.963975 N\n0.401369 0.239069 0.233371 O\n0.598631 0.739069 0.266629 O\n0.598631 0.760931 0.766629 O\n0.401369 0.260931 0.733371 O\n",
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"spacegroup": 14
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{
"id": "mp-1021277",
"created_at": "2022-09-04T14:39:37.167592Z",
"structure_string": "Li2 Mg12 Sb2\n1.0\n5.081773 0.000000 0.000000\n0.000000 6.429496 0.000000\n0.000000 0.000000 11.035660\nLi Mg Sb\n2 12 2\ndirect\n0.000000 0.500000 0.334458 Li\n0.000000 0.000000 0.834458 Li\n0.000000 0.245147 0.080740 Mg\n0.000000 0.754853 0.080740 Mg\n0.000000 0.500000 0.834772 Mg\n0.500000 0.248600 0.915761 Mg\n0.500000 0.751400 0.915761 Mg\n0.500000 0.500000 0.667032 Mg\n0.000000 0.745147 0.580740 Mg\n0.000000 0.254853 0.580740 Mg\n0.000000 0.000000 0.334772 Mg\n0.500000 0.748600 0.415761 Mg\n0.500000 0.251400 0.415761 Mg\n0.500000 0.000000 0.167032 Mg\n0.500000 0.500000 0.170737 Sb\n0.500000 0.000000 0.670737 Sb\n",
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"volume": 360.5707586495187,
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"formula_full": "Li2 Mg12 Sb2",
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{
"id": "mp-1101496",
"created_at": "2022-09-04T14:39:37.168800Z",
"structure_string": "Ni4 P12 O36\n1.0\n9.446466 0.000000 0.000000\n-3.019805 8.960280 0.000000\n-2.527491 -4.336388 8.402796\nNi P O\n4 12 36\ndirect\n0.744655 0.225153 0.276958 Ni\n0.907573 0.708828 0.788261 Ni\n0.255345 0.774847 0.723042 Ni\n0.092427 0.291172 0.211739 Ni\n0.300899 0.434061 0.592349 P\n0.049688 0.782930 0.162856 P\n0.570964 0.339676 0.709718 P\n0.997576 0.394752 0.644731 P\n0.511681 0.153912 0.902323 P\n0.812787 0.906850 0.076179 P\n0.187213 0.093150 0.923821 P\n0.002424 0.605248 0.355269 P\n0.699101 0.565939 0.407651 P\n0.488319 0.846088 0.097677 P\n0.429036 0.660324 0.290282 P\n0.950312 0.217070 0.837144 P\n0.360161 0.811011 0.948093 O\n0.784646 0.074799 0.718631 O\n0.270267 0.515952 0.245041 O\n0.589933 0.303982 0.860685 O\n0.004686 0.625951 0.199101 O\n0.848436 0.258959 0.500933 O\n0.995314 0.374049 0.800899 O\n0.572974 0.604341 0.297084 O\n0.364536 0.620599 0.655272 O\n0.819282 0.854978 0.916821 O\n0.746910 0.671915 0.580714 O\n0.427026 0.395659 0.702916 O\n0.215354 0.925201 0.281369 O\n0.151564 0.741041 0.499067 O\n0.635464 0.379401 0.344728 O\n0.960566 0.280252 0.004882 O\n0.561764 0.014086 0.239930 O\n0.880250 0.092850 0.186342 O\n0.639839 0.188989 0.051907 O\n0.964490 0.423619 0.314607 O\n0.438236 0.985914 0.760070 O\n0.035510 0.576381 0.685393 O\n0.153011 0.362570 0.640081 O\n0.180718 0.145022 0.083179 O\n0.902750 0.829295 0.174696 O\n0.729733 0.484048 0.754959 O\n0.480323 0.813216 0.443205 O\n0.368132 0.193739 0.941195 O\n0.410067 0.696018 0.139315 O\n0.846989 0.637430 0.359919 O\n0.631868 0.806261 0.058805 O\n0.253090 0.328085 0.419286 O\n0.097250 0.170705 0.825304 O\n0.119750 0.907150 0.813658 O\n0.519677 0.186784 0.556795 O\n0.039434 0.719748 0.995118 O\n",
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"elements": [
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],
"chemical_system": "Ni-O-P",
"density": 2.760656641246614,
"density_atomic": 0.07311198524450128,
"volume": 711.2376968851478,
"volume_molar": 8.236872162424179,
"formula_full": "Ni4 P12 O36",
"formula_reduced": "Ni(PO3)3",
"formula_anonymous": "AB3C9",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.88558979,
"band_gap": 0.0,
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"total_magnetization": 11.9996896,
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"updated_at": "2021-11-28T01:34:23.690000Z",
"spacegroup": 2
},
{
"id": "mp-1097325",
"created_at": "2022-09-04T14:39:37.172152Z",
"structure_string": "Sc2 Al1 Pt1\n1.0\n-5.205466 5.595926 7.936585\n5.205466 -5.595926 7.936585\n5.205466 5.595926 -7.936585\nSc Al Pt\n2 1 1\ndirect\n0.000000 0.269326 0.269326 Sc\n0.000000 0.730674 0.730674 Sc\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Al",
"Pt"
],
"chemical_system": "Al-Pt-Sc",
"density": 0.5602049469720175,
"density_atomic": 0.0043254844110021725,
"volume": 924.7519167623677,
"volume_molar": 139.22465527056954,
"formula_full": "Sc2 Al1 Pt1",
"formula_reduced": "Sc2AlPt",
"formula_anonymous": "ABC2",
"energy": -15.00881239,
"energy_per_atom": -3.7522030975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.00881239,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.9995048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.106000Z",
"spacegroup": 71
}
]
}