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{
"id": "mp-754346",
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"structure_string": "Sr1 Li1 La3 Mn1 O8\n1.0\n2.713773 -6.325685 0.000000\n2.713773 6.325685 0.000000\n0.000000 0.000000 5.443256\nSr Li La Mn O\n1 1 3 1 8\ndirect\n0.641139 0.358861 0.000000 Sr\n0.504951 0.495049 0.500000 Li\n0.860087 0.139913 0.500000 La\n0.366619 0.633381 0.000000 La\n0.136970 0.863030 0.500000 La\n0.000091 0.999909 0.000000 Mn\n0.751818 0.758513 0.755937 O\n0.751818 0.758513 0.244063 O\n0.241487 0.248182 0.755937 O\n0.241487 0.248182 0.244063 O\n0.841645 0.158355 0.000000 O\n0.316963 0.683037 0.500000 O\n0.681448 0.318552 0.500000 O\n0.163598 0.836402 0.000000 O\n",
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{
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"structure_string": "Cr1 Pt3\n1.0\n3.921710 0.000000 0.000000\n0.000000 3.921710 0.000000\n0.000000 0.000000 3.921710\nCr Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n",
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"updated_at": "2021-11-28T01:36:53.272000Z",
"spacegroup": 221
},
{
"id": "mp-1217559",
"created_at": "2022-09-04T14:45:12.419008Z",
"structure_string": "Tb3 Ga6 Co9\n1.0\n0.000000 0.000000 -4.036114\n-4.386198 -7.617067 0.000000\n-4.390042 7.619287 0.000000\nTb Ga Co\n3 6 9\ndirect\n0.000000 0.333349 0.666714 Tb\n0.000000 0.666919 0.333516 Tb\n0.000000 0.999770 0.999774 Tb\n0.500000 0.492110 0.984508 Ga\n0.500000 0.492303 0.507691 Ga\n0.500000 0.015429 0.507823 Ga\n0.500000 0.841261 0.682218 Ga\n0.500000 0.317921 0.158900 Ga\n0.500000 0.841181 0.159095 Ga\n0.000000 0.322611 0.989433 Co\n0.000000 0.666563 0.676421 Co\n0.000000 0.010009 0.333367 Co\n0.000000 0.666732 0.989999 Co\n0.000000 0.322968 0.333315 Co\n0.000000 0.010448 0.677053 Co\n0.500000 0.166748 0.333399 Co\n0.500000 0.166760 0.833324 Co\n0.500000 0.666820 0.833450 Co\n",
"nsites": 18,
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"elements": [
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"Ga",
"Co"
],
"chemical_system": "Co-Ga-Tb",
"density": 8.771972744865712,
"density_atomic": 0.06670364377070384,
"volume": 269.8503257464561,
"volume_molar": 9.028203587650061,
"formula_full": "Tb3 Ga6 Co9",
"formula_reduced": "TbGa2Co3",
"formula_anonymous": "AB2C3",
"energy": -102.2275489,
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"updated_at": "2021-11-28T01:36:48.417000Z",
"spacegroup": 191
},
{
"id": "mp-1227243",
"created_at": "2022-09-04T14:45:12.424376Z",
"structure_string": "Ca2 Np2 P4 O16\n1.0\n6.374518 0.000000 0.000000\n1.612097 6.497024 0.000000\n0.036435 0.062247 6.905442\nCa Np P O\n2 2 4 16\ndirect\n0.906985 0.286140 0.349784 Ca\n0.093015 0.713860 0.650216 Ca\n0.391541 0.780921 0.166477 Np\n0.608459 0.219079 0.833523 Np\n0.387041 0.303357 0.334981 P\n0.884621 0.806841 0.161102 P\n0.612959 0.696643 0.665019 P\n0.115379 0.193159 0.838898 P\n0.190775 0.475793 0.387023 O\n0.683798 0.977960 0.093524 O\n0.809225 0.524207 0.612977 O\n0.316202 0.022040 0.906476 O\n0.300175 0.112704 0.287520 O\n0.771187 0.633063 0.211128 O\n0.699825 0.887296 0.712480 O\n0.228813 0.366937 0.788872 O\n0.933887 0.252088 0.994112 O\n0.440347 0.747318 0.501581 O\n0.066113 0.747912 0.005888 O\n0.559653 0.252682 0.498419 O\n0.499166 0.383697 0.156758 O\n0.999163 0.886318 0.330816 O\n0.500834 0.616303 0.843242 O\n0.000837 0.113682 0.669184 O\n",
"nsites": 24,
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"elements": [
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"P",
"O"
],
"chemical_system": "Ca-Np-O-P",
"density": 5.42327892389177,
"density_atomic": 0.08391854337934027,
"volume": 285.991617984977,
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"formula_full": "Ca2 Np2 P4 O16",
"formula_reduced": "CaNp(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -206.70150994,
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"spacegroup": 2
},
{
"id": "mp-1028195",
"created_at": "2022-09-04T14:45:12.431151Z",
"structure_string": "Mg14 Mn1 Ni1\n1.0\n6.250705 0.003960 0.000000\n-3.121923 5.407329 0.000000\n0.000000 0.000000 9.827287\nMg Mn Ni\n14 1 1\ndirect\n0.171163 0.335581 0.625000 Mg\n0.170076 0.835038 0.625000 Mg\n0.675750 0.334416 0.125000 Mg\n0.665373 0.333357 0.625000 Mg\n0.675750 0.841333 0.125000 Mg\n0.665373 0.832015 0.625000 Mg\n0.322436 0.157327 0.354627 Mg\n0.322436 0.157327 0.895373 Mg\n0.322436 0.665110 0.354627 Mg\n0.322436 0.665110 0.895373 Mg\n0.839058 0.169529 0.372766 Mg\n0.839058 0.169529 0.877234 Mg\n0.844041 0.672021 0.364865 Mg\n0.844041 0.672021 0.885135 Mg\n0.156995 0.328497 0.125000 Mn\n0.163577 0.831788 0.125000 Ni\n",
"nsites": 16,
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"elements": [
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"Mn",
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],
"chemical_system": "Mg-Mn-Ni",
"density": 2.2683308742520842,
"density_atomic": 0.048152154509120235,
"volume": 332.28004360572334,
"volume_molar": 12.506482464578774,
"formula_full": "Mg14 Mn1 Ni1",
"formula_reduced": "Mg14MnNi",
"formula_anonymous": "ABC14",
"energy": -36.29182695,
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"spacegroup": 38
},
{
"id": "mp-1100427",
"created_at": "2022-09-04T14:45:12.433317Z",
"structure_string": "K1 Na1 Sb1\n1.0\n4.686865 0.000000 2.705963\n1.562288 4.418818 2.705963\n0.000000 0.000000 5.411924\nK Na Sb\n1 1 1\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 3,
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"elements": [
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"Na",
"Sb"
],
"chemical_system": "K-Na-Sb",
"density": 2.7237542628661644,
"density_atomic": 0.026765847968711207,
"volume": 112.0831293485245,
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"formula_full": "K1 Na1 Sb1",
"formula_reduced": "KNaSb",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:36:56.053000Z",
"spacegroup": 216
},
{
"id": "mp-1221566",
"created_at": "2022-09-04T14:45:12.436695Z",
"structure_string": "Mn1 Ni2 Sb1\n1.0\n0.000000 3.017823 3.017823\n3.017823 0.000000 3.017823\n3.017823 3.017823 0.000000\nMn Ni Sb\n1 2 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.500000 0.500000 0.500000 Ni\n0.750000 0.750000 0.750000 Ni\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.88403895262988,
"density_atomic": 0.07276938477880274,
"volume": 54.96817119120643,
"volume_molar": 8.27565160583055,
"formula_full": "Mn1 Ni2 Sb1",
"formula_reduced": "MnNi2Sb",
"formula_anonymous": "ABC2",
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"spacegroup": 216
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{
"id": "mp-771346",
"created_at": "2022-09-04T14:45:12.449361Z",
"structure_string": "Li6 Cr2 P2 C2 O14\n1.0\n6.472256 0.000000 0.000000\n0.000000 5.115807 0.000000\n0.000000 0.290097 8.549590\nLi Cr P C O\n6 2 2 2 14\ndirect\n0.514550 0.030867 0.002505 Li\n0.190574 0.440484 0.186598 Li\n0.411814 0.445536 0.522012 Li\n0.911814 0.554464 0.477988 Li\n0.690574 0.559516 0.813402 Li\n0.014550 0.969133 0.997495 Li\n0.753377 0.025302 0.274410 Cr\n0.253377 0.974698 0.725590 Cr\n0.250108 0.958281 0.336655 P\n0.750108 0.041719 0.663345 P\n0.738671 0.524480 0.120105 C\n0.238671 0.475520 0.879895 C\n0.710729 0.352114 0.015122 O\n0.757778 0.770489 0.075039 O\n0.066589 0.076235 0.236752 O\n0.443589 0.009969 0.233251 O\n0.751007 0.459100 0.267707 O\n0.213014 0.662371 0.372847 O\n0.272799 0.111042 0.487986 O\n0.772799 0.888958 0.512014 O\n0.713014 0.337629 0.627153 O\n0.251007 0.540900 0.732293 O\n0.943589 0.990031 0.766749 O\n0.566589 0.923765 0.763248 O\n0.257778 0.229511 0.924961 O\n0.210729 0.647886 0.984878 O\n",
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"formula_full": "Li6 Cr2 P2 C2 O14",
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{
"id": "mp-766107",
"created_at": "2022-09-04T14:45:12.453544Z",
"structure_string": "Na2 V12 O26\n1.0\n-0.000003 3.752031 -0.002932\n-11.382255 1.875891 0.057681\n-4.393036 -0.008853 11.295315\nNa V O\n2 12 26\ndirect\n0.172338 0.652978 0.717911 Na\n0.824148 0.348268 0.280065 Na\n0.046819 0.897286 0.959137 V\n0.563415 0.873972 0.772807 V\n0.573188 0.857416 0.484036 V\n0.073555 0.857536 0.284183 V\n0.772597 0.451996 0.920848 V\n0.753326 0.488008 0.604570 V\n0.222931 0.512870 0.387860 V\n0.227193 0.549647 0.073182 V\n0.930307 0.141672 0.715383 V\n0.429589 0.142209 0.515930 V\n0.438665 0.126230 0.227863 V\n0.950870 0.102481 0.041785 V\n0.555294 0.887789 0.934038 O\n0.040047 0.920619 0.782370 O\n0.544835 0.913687 0.601329 O\n0.065562 0.873746 0.444021 O\n0.640791 0.717909 0.809607 O\n0.553588 0.897664 0.305706 O\n0.043128 0.916571 0.108330 O\n0.652756 0.698732 0.554332 O\n0.251703 0.494792 0.932237 O\n0.151237 0.696482 0.325250 O\n0.748856 0.496978 0.765187 O\n0.145930 0.707783 0.025656 O\n0.246148 0.504684 0.570958 O\n0.753072 0.496831 0.429244 O\n0.851900 0.295735 0.972907 O\n0.253970 0.502666 0.244676 O\n0.848790 0.301760 0.674501 O\n0.751275 0.498570 0.064605 O\n0.347773 0.300879 0.445871 O\n0.959865 0.081266 0.892155 O\n0.450602 0.100904 0.693745 O\n0.359111 0.282074 0.192196 O\n0.938171 0.125272 0.555144 O\n0.459528 0.084731 0.399212 O\n0.962657 0.078478 0.218839 O\n0.444756 0.113800 0.066524 O\n",
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"formula_full": "Na2 V12 O26",
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"spacegroup": 1
},
{
"id": "mp-1873967",
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"structure_string": "V2 F8\n1.0\n5.054351 -0.000112 -2.335216\n-1.091809 4.927000 -2.362433\n-0.023416 -0.064799 6.585427\nV F\n2 8\ndirect\n0.995456 0.503715 0.998852 V\n0.507915 0.009532 0.999271 V\n0.948145 0.440430 0.228762 F\n0.710041 0.217700 0.761099 F\n0.049531 0.547096 0.765402 F\n0.211854 0.047221 0.767320 F\n0.281516 0.782951 0.238791 F\n0.455530 0.284370 0.238532 F\n0.776558 0.940438 0.229273 F\n0.548101 0.719186 0.760166 F\n",
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"volume": 162.78631266464373,
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{
"id": "mp-1520370",
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"structure_string": "Ca1 La1 Cr1 Sn1 O6\n1.0\n0.000000 -3.995806 -3.995806\n3.995806 0.000000 -3.995806\n3.995806 -3.995806 0.000000\nCa La Cr Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Sn\n0.753578 0.246422 0.246422 O\n0.246422 0.753578 0.753578 O\n0.753578 0.246422 0.753578 O\n0.246422 0.753578 0.246422 O\n0.753578 0.753578 0.246422 O\n0.246422 0.246422 0.753578 O\n",
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"formula_full": "Ca1 La1 Cr1 Sn1 O6",
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{
"id": "mp-1186792",
"created_at": "2022-09-04T14:45:12.698542Z",
"structure_string": "Pu1 Hg3\n1.0\n0.000000 3.683040 3.683040\n3.683040 0.000000 3.683040\n3.683040 3.683040 0.000000\nPu Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Pu\n0.750000 0.750000 0.750000 Hg\n0.250000 0.250000 0.250000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pu",
"Hg"
],
"chemical_system": "Hg-Pu",
"density": 14.055686805003543,
"density_atomic": 0.04003231348828056,
"volume": 99.91928148671693,
"volume_molar": 15.043199443776786,
"formula_full": "Pu1 Hg3",
"formula_reduced": "PuHg3",
"formula_anonymous": "AB3",
"energy": -15.6689807,
"energy_per_atom": -3.917245175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.6689807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.7652136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.891000Z",
"spacegroup": 225
}
]
}