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{
"id": "mp-570005",
"created_at": "2022-09-04T14:39:29.350427Z",
"structure_string": "Sb4 Br12\n1.0\n7.170138 0.000000 0.000000\n0.000000 8.745648 0.000000\n0.000000 0.000000 10.341720\nSb Br\n4 12\ndirect\n0.478124 0.501101 0.250000 Sb\n0.978124 0.998899 0.750000 Sb\n0.521876 0.498899 0.750000 Sb\n0.021876 0.001101 0.250000 Sb\n0.638671 0.320659 0.929299 Br\n0.678832 0.077434 0.250000 Br\n0.138671 0.179341 0.070701 Br\n0.138671 0.179341 0.429299 Br\n0.178832 0.422566 0.750000 Br\n0.321168 0.922566 0.750000 Br\n0.361329 0.679341 0.070701 Br\n0.861329 0.820659 0.929299 Br\n0.361329 0.679341 0.429299 Br\n0.861329 0.820659 0.570701 Br\n0.638671 0.320659 0.570701 Br\n0.821168 0.577434 0.250000 Br\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Br-Sb",
"density": 3.7022988117604805,
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"volume": 648.5034385397063,
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"formula_full": "Sb4 Br12",
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"spacegroup": 62
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{
"id": "mp-32383",
"created_at": "2022-09-04T14:39:29.348942Z",
"structure_string": "Li8 Ni4 P8 O28\n1.0\n-6.512455 0.000000 0.000000\n2.691435 8.788729 0.000000\n-0.503409 -4.145794 -9.389033\nLi Ni P O\n8 4 8 28\ndirect\n0.580035 0.499555 0.967692 Li\n0.346327 0.929805 0.381781 Li\n0.929580 0.832263 0.508602 Li\n0.873191 0.891525 0.910023 Li\n0.158746 0.487550 0.038548 Li\n0.048306 0.231888 0.518079 Li\n0.647347 0.072183 0.619722 Li\n0.183836 0.120412 0.124644 Li\n0.283929 0.894498 0.777787 Ni\n0.367851 0.505772 0.741532 Ni\n0.625116 0.484325 0.247092 Ni\n0.723692 0.095033 0.219782 Ni\n0.111729 0.437578 0.295119 P\n0.566527 0.294759 0.462022 P\n0.428924 0.702549 0.531416 P\n0.315003 0.805081 0.051410 P\n0.084069 0.181814 0.796781 P\n0.692075 0.185097 0.946742 P\n0.918912 0.803852 0.196062 P\n0.878247 0.546277 0.698485 P\n0.224801 0.544270 0.454979 O\n0.739018 0.080814 0.019304 O\n0.708977 0.665490 0.169078 O\n0.023293 0.260566 0.291803 O\n0.926590 0.279919 0.906350 O\n0.290908 0.445747 0.192080 O\n0.631587 0.144857 0.461181 O\n0.390618 0.657247 0.956910 O\n0.603327 0.325127 0.038074 O\n0.370961 0.858166 0.540678 O\n0.109341 0.059280 0.856522 O\n0.288504 0.325753 0.822384 O\n0.445746 0.912038 0.194839 O\n0.028052 0.889899 0.347084 O\n0.549077 0.275494 0.305610 O\n0.442785 0.711068 0.684565 O\n0.970745 0.093717 0.645616 O\n0.082894 0.708109 0.091258 O\n0.626536 0.678024 0.450057 O\n0.273159 0.913048 0.981359 O\n0.977916 0.729834 0.723727 O\n0.765286 0.458949 0.536230 O\n0.904218 0.929350 0.135104 O\n0.946841 0.514061 0.274079 O\n0.039152 0.453443 0.695674 O\n0.366884 0.318916 0.540602 O\n0.693181 0.525233 0.793736 O\n0.565014 0.075570 0.802554 O\n",
"nsites": 48,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.0469640191517273,
"density_atomic": 0.08932017457787009,
"volume": 537.3925904964863,
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"formula_full": "Li8 Ni4 P8 O28",
"formula_reduced": "Li2NiP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -339.66551714,
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"updated_at": "2021-11-28T01:34:39.224000Z",
"spacegroup": 1
},
{
"id": "mp-1026760",
"created_at": "2022-09-04T14:39:29.348283Z",
"structure_string": "Na1 La1 Mg14\n1.0\n6.649497 0.054494 0.000000\n-3.277555 5.676891 0.000000\n0.000000 0.000000 10.544685\nNa La Mg\n1 1 14\ndirect\n0.169279 0.834639 0.125000 Na\n0.164758 0.332378 0.125000 La\n0.164752 0.332375 0.625000 Mg\n0.165587 0.832793 0.625000 Mg\n0.660640 0.324759 0.125000 Mg\n0.666870 0.333136 0.625000 Mg\n0.660640 0.835880 0.125000 Mg\n0.666870 0.833734 0.625000 Mg\n0.339229 0.168282 0.384979 Mg\n0.339229 0.168282 0.865021 Mg\n0.339229 0.670948 0.384979 Mg\n0.339229 0.670948 0.865021 Mg\n0.829745 0.164873 0.380866 Mg\n0.829745 0.164873 0.869134 Mg\n0.832098 0.666050 0.374728 Mg\n0.832098 0.666050 0.875272 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"La",
"Mg"
],
"chemical_system": "La-Mg-Na",
"density": 2.0850321842352706,
"density_atomic": 0.0400070935214471,
"volume": 399.9290773628102,
"volume_molar": 15.052682486848578,
"formula_full": "Na1 La1 Mg14",
"formula_reduced": "NaLaMg14",
"formula_anonymous": "ABC14",
"energy": -27.84849002,
"energy_per_atom": -1.74053062625,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:34.405000Z",
"spacegroup": 38
},
{
"id": "mp-1039230",
"created_at": "2022-09-04T14:39:29.346401Z",
"structure_string": "Ca3 Mg1\n1.0\n0.000000 4.159925 4.159925\n4.159925 0.000000 4.159925\n4.159925 4.159925 0.000000\nCa Mg\n3 1\ndirect\n0.500000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 4,
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"elements": [
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"Mg"
],
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"density": 1.6670462361807643,
"density_atomic": 0.02778263884813952,
"volume": 143.9748046203992,
"volume_molar": 21.675913482938554,
"formula_full": "Ca3 Mg1",
"formula_reduced": "Ca3Mg",
"formula_anonymous": "AB3",
"energy": -7.5205251,
"energy_per_atom": -1.880131275,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:24.036000Z",
"spacegroup": 225
},
{
"id": "mp-5496",
"created_at": "2022-09-04T14:39:29.345743Z",
"structure_string": "Al10 C6 N2\n1.0\n1.672831 -2.897428 0.000000\n1.672831 2.897428 0.000000\n0.000000 0.000000 20.971456\nAl C N\n10 6 2\ndirect\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.000000 0.000000 0.845190 Al\n0.000000 0.000000 0.345190 Al\n0.666667 0.333333 0.950921 Al\n0.333333 0.666667 0.450921 Al\n0.666667 0.333333 0.549079 Al\n0.333333 0.666667 0.049079 Al\n0.000000 0.000000 0.654810 Al\n0.000000 0.000000 0.154810 Al\n0.333333 0.666667 0.138649 C\n0.666667 0.333333 0.638649 C\n0.666667 0.333333 0.861351 C\n0.333333 0.666667 0.361351 C\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.250000 N\n0.000000 0.000000 0.750000 N\n",
"nsites": 18,
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"elements": [
"Al",
"C",
"N"
],
"chemical_system": "Al-C-N",
"density": 3.021355954208321,
"density_atomic": 0.08854197502266234,
"volume": 203.2934096556226,
"volume_molar": 6.801452936258348,
"formula_full": "Al10 C6 N2",
"formula_reduced": "Al5C3N",
"formula_anonymous": "AB3C5",
"energy": -116.16128984,
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"updated_at": "2021-11-28T01:34:25.507000Z",
"spacegroup": 194
},
{
"id": "mp-1206107",
"created_at": "2022-09-04T14:39:29.342824Z",
"structure_string": "Ho4 Cd2 Pd4\n1.0\n7.707391 0.000000 0.000000\n0.000000 7.707391 0.000000\n0.000000 0.000000 3.738175\nHo Cd Pd\n4 2 4\ndirect\n0.675393 0.175393 0.500000 Ho\n0.324607 0.824607 0.500000 Ho\n0.175393 0.324607 0.500000 Ho\n0.824607 0.675393 0.500000 Ho\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.127213 0.627213 0.000000 Pd\n0.872787 0.372787 0.000000 Pd\n0.627213 0.872787 0.000000 Pd\n0.372787 0.127213 0.000000 Pd\n",
"nsites": 10,
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"elements": [
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"density": 9.79760659994043,
"density_atomic": 0.04503245132107279,
"volume": 222.06208426678592,
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"formula_full": "Ho4 Cd2 Pd4",
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"formula_anonymous": "AB2C2",
"energy": -49.01159514,
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"spacegroup": 127
},
{
"id": "mp-1037463",
"created_at": "2022-09-04T14:39:29.342211Z",
"structure_string": "Mg30 Zn1 C1 O32\n1.0\n8.512335 0.000000 0.000000\n0.000000 8.512335 0.000000\n0.000000 0.000000 8.510188\nMg Zn C O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248271 0.000000 0.251336 Mg\n0.248271 0.000000 0.748664 Mg\n0.751729 0.000000 0.251336 Mg\n0.751729 0.000000 0.748664 Mg\n0.249985 0.500000 0.250000 Mg\n0.249985 0.500000 0.750000 Mg\n0.750015 0.500000 0.250000 Mg\n0.750015 0.500000 0.750000 Mg\n0.000000 0.248271 0.251336 Mg\n0.000000 0.248271 0.748664 Mg\n0.500000 0.249985 0.250000 Mg\n0.500000 0.249985 0.750000 Mg\n0.000000 0.751729 0.251336 Mg\n0.000000 0.751729 0.748664 Mg\n0.500000 0.750015 0.250000 Mg\n0.500000 0.750015 0.750000 Mg\n0.249823 0.249823 0.000000 Mg\n0.248488 0.248488 0.500000 Mg\n0.750177 0.249823 0.000000 Mg\n0.751512 0.248488 0.500000 Mg\n0.249823 0.750177 0.000000 Mg\n0.248488 0.751512 0.500000 Mg\n0.750177 0.750177 0.000000 Mg\n0.751512 0.751512 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 C\n0.000000 0.252380 0.000000 O\n0.000000 0.251751 0.500000 O\n0.500000 0.249946 0.000000 O\n0.500000 0.249728 0.500000 O\n0.000000 0.747620 0.000000 O\n0.000000 0.748249 0.500000 O\n0.500000 0.750054 0.000000 O\n0.500000 0.750272 0.500000 O\n0.249855 0.249855 0.249947 O\n0.249855 0.249855 0.750053 O\n0.750145 0.249855 0.249947 O\n0.750145 0.249855 0.750053 O\n0.249855 0.750145 0.249947 O\n0.249855 0.750145 0.750053 O\n0.750145 0.750145 0.249947 O\n0.750145 0.750145 0.750053 O\n0.000000 0.000000 0.250902 O\n0.000000 0.000000 0.749098 O\n0.500000 0.000000 0.250234 O\n0.500000 0.000000 0.749766 O\n0.000000 0.500000 0.250234 O\n0.000000 0.500000 0.749766 O\n0.500000 0.500000 0.250020 O\n0.500000 0.500000 0.749980 O\n0.252380 0.000000 0.000000 O\n0.251751 0.000000 0.500000 O\n0.747620 0.000000 0.000000 O\n0.748249 0.000000 0.500000 O\n0.249946 0.500000 0.000000 O\n0.249728 0.500000 0.500000 O\n0.750054 0.500000 0.000000 O\n0.750272 0.500000 0.500000 O\n",
"nsites": 64,
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"elements": [
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"C",
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],
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"density": 3.550661714874931,
"density_atomic": 0.10378710692632462,
"volume": 616.6469217166994,
"volume_molar": 5.802397752810414,
"formula_full": "Mg30 Zn1 C1 O32",
"formula_reduced": "Mg30ZnCO32",
"formula_anonymous": "ABC30D32",
"energy": -399.07783668,
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"updated_at": "2021-11-28T01:34:27.200000Z",
"spacegroup": 123
},
{
"id": "mp-768567",
"created_at": "2022-09-04T14:39:29.338763Z",
"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n8.905704 0.004923 0.052066\n-0.032416 8.279060 0.122573\n3.676268 4.193626 6.344260\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.146154 0.337645 0.934906 Li\n0.864290 0.677091 0.063679 Li\n0.875890 0.925265 0.383069 Li\n0.868732 0.248732 0.813959 Li\n0.561334 0.863271 0.291660 Mn\n0.434042 0.136132 0.710028 Mn\n0.049355 0.349054 0.311215 V\n0.960759 0.656593 0.691501 V\n0.247318 0.045385 0.215748 P\n0.256414 0.464461 0.498769 P\n0.252112 0.750559 0.794687 P\n0.753709 0.253828 0.202168 P\n0.747178 0.529326 0.503571 P\n0.749651 0.958723 0.778734 P\n0.100319 0.844473 0.381994 O\n0.254567 0.136561 0.004043 O\n0.184952 0.180831 0.298656 O\n0.188904 0.482428 0.351926 O\n0.103640 0.468806 0.689189 O\n0.096899 0.776709 0.740779 O\n0.422222 0.026290 0.200037 O\n0.279544 0.261985 0.612830 O\n0.422717 0.629747 0.368630 O\n0.179132 0.534016 0.994494 O\n0.258668 0.889657 0.860901 O\n0.416349 0.777794 0.611237 O\n0.588926 0.213973 0.391680 O\n0.740405 0.118600 0.126579 O\n0.815284 0.471064 0.006423 O\n0.575120 0.372343 0.640184 O\n0.734078 0.740396 0.384119 O\n0.571207 0.973671 0.804874 O\n0.909895 0.213312 0.245704 O\n0.886576 0.511613 0.320005 O\n0.821161 0.512723 0.647965 O\n0.815190 0.836547 0.681308 O\n0.746403 0.870050 0.989204 O\n0.887199 0.168911 0.621290 O\n",
"nsites": 38,
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"formula_full": "Li4 Mn2 V2 P6 O24",
"formula_reduced": "Li2MnV(PO4)3",
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{
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{
"id": "mp-1223888",
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"structure_string": "In1 Ag1 Sn1 Se4\n1.0\n-3.014033 3.014033 5.725080\n3.014033 -3.014033 5.725080\n3.014033 3.014033 -5.725080\nIn Ag Sn Se\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 In\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Sn\n0.108877 0.124656 0.462261 Se\n0.662395 0.646616 0.537739 Se\n0.353384 0.891123 0.015779 Se\n0.875344 0.337605 0.984221 Se\n",
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{
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"structure_string": "B6 Pd32\n1.0\n4.088285 8.189926 0.000000\n-4.088285 8.189926 0.000000\n0.000000 4.022474 8.167296\nB Pd\n6 32\ndirect\n0.624920 0.375080 0.250000 B\n0.375080 0.624920 0.750000 B\n0.935343 0.694409 0.499556 B\n0.694409 0.935343 0.999556 B\n0.064657 0.305591 0.500444 B\n0.305591 0.064657 0.000444 B\n0.370497 0.629503 0.250000 Pd\n0.629503 0.370497 0.750000 Pd\n0.879573 0.120427 0.250000 Pd\n0.120427 0.879573 0.750000 Pd\n0.065007 0.816260 0.500052 Pd\n0.816260 0.065007 0.000052 Pd\n0.934993 0.183740 0.499948 Pd\n0.183740 0.934993 0.999948 Pd\n0.562310 0.310096 0.505645 Pd\n0.310096 0.562310 0.005645 Pd\n0.437690 0.689904 0.494355 Pd\n0.689904 0.437690 0.994355 Pd\n0.001664 0.751867 0.244870 Pd\n0.751867 0.001664 0.744870 Pd\n0.998336 0.248133 0.755130 Pd\n0.248133 0.998336 0.255130 Pd\n0.498552 0.247334 0.250156 Pd\n0.247334 0.498552 0.750156 Pd\n0.501448 0.752666 0.749844 Pd\n0.752666 0.501448 0.249844 Pd\n0.194537 0.434911 0.499980 Pd\n0.434911 0.194537 0.999980 Pd\n0.805463 0.565089 0.500020 Pd\n0.565089 0.805463 0.000020 Pd\n0.680837 0.943987 0.500375 Pd\n0.943987 0.680837 0.000375 Pd\n0.319163 0.056013 0.499625 Pd\n0.056013 0.319163 0.999625 Pd\n0.874013 0.623140 0.754570 Pd\n0.623140 0.874013 0.254570 Pd\n0.125987 0.376860 0.245430 Pd\n0.376860 0.125987 0.745430 Pd\n",
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{
"id": "mp-849781",
"created_at": "2022-09-04T14:39:29.326146Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n5.368105 0.000000 0.000000\n0.000000 7.887216 0.000000\n0.000000 2.200158 8.207366\nLi Co Si O\n4 4 4 16\ndirect\n0.344912 0.131408 0.203290 Li\n0.832571 0.634444 0.392319 Li\n0.655088 0.131408 0.703290 Li\n0.167429 0.634444 0.892319 Li\n0.855184 0.031687 0.067883 Co\n0.329788 0.509524 0.273400 Co\n0.144816 0.031687 0.567883 Co\n0.670212 0.509524 0.773400 Co\n0.665516 0.746330 0.018853 Si\n0.829861 0.262345 0.320744 Si\n0.334484 0.746330 0.518853 Si\n0.170139 0.262345 0.820744 Si\n0.167623 0.117136 0.002004 O\n0.382763 0.666370 0.070968 O\n0.706987 0.171426 0.184570 O\n0.125080 0.315348 0.277339 O\n0.815300 0.785519 0.175764 O\n0.659081 0.430730 0.333422 O\n0.832377 0.117136 0.502004 O\n0.192569 0.609429 0.431092 O\n0.321378 0.949500 0.402154 O\n0.617237 0.666370 0.570968 O\n0.293013 0.171426 0.684570 O\n0.874920 0.315348 0.777339 O\n0.184700 0.785519 0.675764 O\n0.340919 0.430730 0.833422 O\n0.807431 0.609429 0.931092 O\n0.678622 0.949500 0.902154 O\n",
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]
}