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{
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{
"id": "mp-504460",
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"structure_string": "Li3 Mn3 Ga3 F18\n1.0\n4.408849 -7.636350 0.000000\n4.408849 7.636350 0.000000\n0.000000 0.000000 4.795964\nLi Mn Ga F\n3 3 3 18\ndirect\n0.298417 0.000000 0.500000 Li\n0.000000 0.298417 0.500000 Li\n0.701583 0.701583 0.500000 Li\n0.639425 0.000000 0.000000 Mn\n0.000000 0.639425 0.000000 Mn\n0.360575 0.360575 0.000000 Mn\n0.000000 0.000000 0.000000 Ga\n0.333333 0.666667 0.503063 Ga\n0.666667 0.333333 0.496937 Ga\n0.099015 0.888856 0.777888 F\n0.111144 0.210159 0.777888 F\n0.789841 0.900985 0.777888 F\n0.210159 0.111144 0.222112 F\n0.900985 0.789841 0.222112 F\n0.888856 0.099015 0.222112 F\n0.453468 0.579014 0.728856 F\n0.420986 0.874454 0.728856 F\n0.125546 0.546532 0.728856 F\n0.874454 0.420986 0.271144 F\n0.546532 0.125546 0.271144 F\n0.579014 0.453468 0.271144 F\n0.223599 0.767080 0.281904 F\n0.232920 0.456519 0.281904 F\n0.543481 0.776401 0.281904 F\n0.456519 0.232920 0.718096 F\n0.776401 0.543481 0.718096 F\n0.767080 0.223599 0.718096 F\n",
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{
"id": "mp-1221872",
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"structure_string": "Mn2 Ga1 Rh1\n1.0\n0.000000 2.989657 2.989657\n2.989657 0.000000 2.989657\n2.989657 2.989657 0.000000\nMn Ga Rh\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Mn\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Rh\n",
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"formula_full": "Mn2 Ga1 Rh1",
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"updated_at": "2021-11-28T01:34:24.070000Z",
"spacegroup": 216
},
{
"id": "mp-764941",
"created_at": "2022-09-04T14:39:21.987613Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.297097 0.000000 0.000000\n0.040533 9.091948 0.000000\n0.034126 0.103167 10.123569\nLi Fe B O\n3 8 8 24\ndirect\n0.651926 0.985753 0.833158 Li\n0.156680 0.490234 0.843981 Li\n0.645390 0.006531 0.333780 Li\n0.846686 0.830050 0.119740 Fe\n0.158433 0.836185 0.371961 Fe\n0.662778 0.654313 0.875653 Fe\n0.345273 0.670629 0.621973 Fe\n0.661606 0.343251 0.369156 Fe\n0.850711 0.171051 0.621866 Fe\n0.335868 0.335780 0.119375 Fe\n0.161334 0.153745 0.874115 Fe\n0.838862 0.831166 0.627260 B\n0.661573 0.670805 0.371950 B\n0.165886 0.829978 0.872221 B\n0.338247 0.668259 0.119188 B\n0.666559 0.327712 0.870791 B\n0.344896 0.332347 0.623945 B\n0.837614 0.170332 0.129241 B\n0.174908 0.170338 0.370106 B\n0.747932 0.973311 0.639110 O\n0.912552 0.833489 0.917607 O\n0.305648 0.955164 0.869491 O\n0.775933 0.799779 0.322787 O\n0.690156 0.715596 0.670861 O\n0.193598 0.786239 0.162783 O\n0.076081 0.806219 0.577067 O\n0.584692 0.691999 0.077391 O\n0.775497 0.535914 0.361857 O\n0.426828 0.684855 0.430676 O\n0.268468 0.696440 0.828912 O\n0.803405 0.452353 0.868242 O\n0.235498 0.531082 0.112066 O\n0.689386 0.290354 0.170689 O\n0.582656 0.307162 0.565339 O\n0.262458 0.469620 0.650850 O\n0.416446 0.324234 0.918581 O\n0.916878 0.181906 0.412457 O\n0.770795 0.194212 0.822942 O\n0.296618 0.299763 0.326939 O\n0.198935 0.211819 0.660727 O\n0.745749 0.031315 0.144228 O\n0.073431 0.196093 0.076323 O\n0.294081 0.039471 0.370825 O\n",
"nsites": 43,
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"elements": [
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"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
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"energy": -342.6428229,
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"updated_at": "2021-11-28T01:34:39.363000Z",
"spacegroup": 1
},
{
"id": "mp-1246500",
"created_at": "2022-09-04T14:39:21.994188Z",
"structure_string": "Ca6 Cu2 N6\n1.0\n7.189464 0.002747 0.000000\n-3.592358 6.222154 0.000000\n0.000000 0.000000 5.023279\nCa Cu N\n6 2 6\ndirect\n0.927388 0.642864 0.250000 Ca\n0.715202 0.073038 0.250000 Ca\n0.357016 0.284428 0.250000 Ca\n0.072612 0.357136 0.750000 Ca\n0.284798 0.926962 0.750000 Ca\n0.642984 0.715572 0.750000 Ca\n0.666388 0.333347 0.750000 Cu\n0.333612 0.666653 0.250000 Cu\n0.913559 0.609468 0.750000 N\n0.696179 0.086598 0.750000 N\n0.391118 0.304290 0.750000 N\n0.086441 0.390532 0.250000 N\n0.303821 0.913402 0.250000 N\n0.608882 0.695710 0.250000 N\n",
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],
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"density": 3.3364364710580054,
"density_atomic": 0.06228847131031723,
"volume": 224.76069335933587,
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"formula_full": "Ca6 Cu2 N6",
"formula_reduced": "Ca3CuN3",
"formula_anonymous": "AB3C3",
"energy": -78.65682937,
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"updated_at": "2021-11-28T01:34:24.486000Z",
"spacegroup": 176
},
{
"id": "mp-759760",
"created_at": "2022-09-04T14:39:22.190721Z",
"structure_string": "Li4 V2 Fe2 P8 O28\n1.0\n8.242824 0.000000 0.000000\n0.000000 7.039424 0.000000\n0.000000 3.160124 9.233559\nLi V Fe P O\n4 2 2 8 28\ndirect\n0.863622 0.676796 0.662270 Li\n0.363622 0.323204 0.337730 Li\n0.863044 0.676830 0.161958 Li\n0.363044 0.323170 0.838042 Li\n0.499333 0.728475 0.641821 V\n0.999333 0.271525 0.358179 V\n0.499088 0.731765 0.141807 Fe\n0.999088 0.268235 0.858193 Fe\n0.179582 0.521776 0.550193 P\n0.784029 0.085691 0.644529 P\n0.284029 0.914309 0.355471 P\n0.679582 0.478224 0.449807 P\n0.181093 0.521381 0.049831 P\n0.783555 0.085058 0.144057 P\n0.283555 0.914942 0.855943 P\n0.681093 0.478619 0.950169 P\n0.323067 0.852291 0.724282 O\n0.695773 0.884548 0.684938 O\n0.036813 0.482584 0.655852 O\n0.344030 0.505487 0.626452 O\n0.678248 0.605603 0.551559 O\n0.434095 0.917650 0.448453 O\n0.152796 0.753647 0.452352 O\n0.652796 0.246353 0.547648 O\n0.934095 0.082350 0.551547 O\n0.178248 0.394397 0.448441 O\n0.844030 0.494513 0.373548 O\n0.536813 0.517416 0.344148 O\n0.324479 0.852847 0.224037 O\n0.694163 0.883519 0.185088 O\n0.195773 0.115452 0.315062 O\n0.823067 0.147709 0.275718 O\n0.037984 0.482336 0.156569 O\n0.345461 0.507161 0.126751 O\n0.679089 0.605521 0.051221 O\n0.433414 0.917606 0.948503 O\n0.152825 0.753786 0.952631 O\n0.652825 0.246214 0.047369 O\n0.933414 0.082394 0.051497 O\n0.179089 0.394479 0.948779 O\n0.845461 0.492839 0.873249 O\n0.537984 0.517664 0.843431 O\n0.194163 0.116481 0.814912 O\n0.824479 0.147153 0.775963 O\n",
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"formula_full": "Li4 V2 Fe2 P8 O28",
"formula_reduced": "Li2VFe(P2O7)2",
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"spacegroup": 4
},
{
"id": "mp-686717",
"created_at": "2022-09-04T14:39:22.207437Z",
"structure_string": "Fe2 Ni1 Se4\n1.0\n3.457927 0.000000 0.000000\n-0.065818 6.038457 0.000000\n-1.604959 -2.875765 5.542187\nFe Ni Se\n2 1 4\ndirect\n0.747170 0.019574 0.437730 Fe\n0.244610 0.410648 0.415184 Fe\n0.517542 0.712870 0.937898 Ni\n0.378873 0.266090 0.707802 Se\n0.614955 0.164465 0.144764 Se\n0.142605 0.692700 0.208934 Se\n0.854245 0.733654 0.647688 Se\n",
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{
"id": "mp-1190169",
"created_at": "2022-09-04T14:39:22.208508Z",
"structure_string": "Li2 C12 N8\n1.0\n5.608429 0.000000 0.000000\n0.000000 5.414315 0.000000\n-3.117058 0.000000 11.845249\nLi C N\n2 12 8\ndirect\n0.500000 0.657962 0.750000 Li\n0.500000 0.342038 0.250000 Li\n0.879723 0.255655 0.895770 C\n0.120277 0.255655 0.604230 C\n0.120277 0.744345 0.104230 C\n0.879723 0.744345 0.395770 C\n0.189954 0.952595 0.895160 C\n0.810046 0.952595 0.604840 C\n0.810046 0.047405 0.104840 C\n0.189954 0.047405 0.395160 C\n0.018377 0.052813 0.948678 C\n0.981623 0.052813 0.551322 C\n0.981623 0.947187 0.051322 C\n0.018377 0.947187 0.448678 C\n0.760016 0.422954 0.851994 N\n0.239984 0.422954 0.648006 N\n0.239984 0.577046 0.148006 N\n0.760016 0.577046 0.351994 N\n0.330242 0.866553 0.849710 N\n0.669758 0.866553 0.650290 N\n0.669758 0.133447 0.150290 N\n0.330242 0.133447 0.349710 N\n",
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{
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"created_at": "2022-09-04T14:39:23.008179Z",
"structure_string": "Na2 Ag1 Au1 Cl6\n1.0\n0.000000 5.096697 5.096697\n5.096697 0.000000 5.096697\n5.096697 5.096697 0.000000\nNa Ag Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n0.752087 0.247913 0.247913 Cl\n0.247913 0.247913 0.752087 Cl\n0.247913 0.752087 0.752087 Cl\n0.247913 0.752087 0.247913 Cl\n0.752087 0.247913 0.752087 Cl\n0.752087 0.752087 0.247913 Cl\n",
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"volume": 264.78686758808516,
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"formula_full": "Na2 Ag1 Au1 Cl6",
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"energy": -31.48552765,
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{
"id": "mp-559437",
"created_at": "2022-09-04T14:39:21.934688Z",
"structure_string": "Zn2 C4 O8\n1.0\n5.311731 0.000000 0.000000\n0.000000 5.384379 0.000000\n0.000000 3.122305 5.498950\nZn C O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.112379 0.454362 0.090018 C\n0.612379 0.545638 0.409982 C\n0.387621 0.454362 0.590018 C\n0.887621 0.545638 0.909982 C\n0.300856 0.638956 0.639250 O\n0.800856 0.361044 0.860750 O\n0.804584 0.798784 0.824175 O\n0.699144 0.361044 0.360750 O\n0.695416 0.798784 0.324175 O\n0.304584 0.201216 0.675825 O\n0.199144 0.638956 0.139250 O\n0.195416 0.201216 0.175825 O\n",
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{
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{
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{
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}
]
}