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{
"id": "mp-780702",
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"structure_string": "Mn6 O5 F7\n1.0\n4.811556 0.000000 0.000000\n0.479197 5.717875 0.000000\n0.496550 0.543243 7.861343\nMn O F\n6 5 7\ndirect\n0.498233 0.487830 0.006497 Mn\n0.560056 0.839007 0.667299 Mn\n0.507573 0.165407 0.323053 Mn\n0.973386 0.333087 0.678058 Mn\n0.000229 0.664528 0.329861 Mn\n0.977501 0.007416 0.993724 Mn\n0.824020 0.050916 0.775269 O\n0.695986 0.201606 0.101328 O\n0.693040 0.530137 0.785990 O\n0.704016 0.878457 0.421650 O\n0.305828 0.460478 0.234031 O\n0.800418 0.377945 0.434868 F\n0.805299 0.697092 0.102553 F\n0.297561 0.137178 0.557150 F\n0.299163 0.799144 0.903185 F\n0.166565 0.616465 0.572161 F\n0.180885 0.957331 0.214417 F\n0.210242 0.295974 0.898910 F\n",
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{
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"structure_string": "Al3 As1\n1.0\n4.125775 0.000000 0.000000\n0.000000 4.125775 0.000000\n0.000000 0.000000 4.125775\nAl As\n3 1\ndirect\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 As\n",
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"formula_full": "Al3 As1",
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"updated_at": "2021-11-28T01:34:53.489000Z",
"spacegroup": 221
},
{
"id": "mp-1186140",
"created_at": "2022-09-04T14:40:06.765771Z",
"structure_string": "Na1 In1 Pd2\n1.0\n0.000000 3.289273 3.289273\n3.289273 0.000000 3.289273\n3.289273 3.289273 0.000000\nNa In Pd\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Na\n0.250000 0.250000 0.250000 In\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 4,
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"density": 8.180699154355839,
"density_atomic": 0.05619921317728894,
"volume": 71.17537370819399,
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"formula_full": "Na1 In1 Pd2",
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"updated_at": "2021-11-28T01:34:56.054000Z",
"spacegroup": 225
},
{
"id": "mp-759508",
"created_at": "2022-09-04T14:40:06.826359Z",
"structure_string": "Li8 Mn8 O8 F16\n1.0\n8.953436 0.000000 0.000000\n0.000000 5.242718 0.000000\n0.000000 2.404904 10.163915\nLi Mn O F\n8 8 8 16\ndirect\n0.414614 0.252127 0.941469 Li\n0.585386 0.752127 0.941469 Li\n0.589854 0.144057 0.576113 Li\n0.410146 0.644057 0.576113 Li\n0.089452 0.326720 0.456647 Li\n0.910548 0.826720 0.456647 Li\n0.905326 0.260071 0.032171 Li\n0.094674 0.760071 0.032171 Li\n0.906903 0.066812 0.745278 Mn\n0.241749 0.068638 0.745284 Mn\n0.093097 0.566812 0.745278 Mn\n0.758251 0.568638 0.745284 Mn\n0.802880 0.444602 0.256214 Mn\n0.410039 0.450532 0.257428 Mn\n0.197120 0.944602 0.256214 Mn\n0.589961 0.950532 0.257428 Mn\n0.228249 0.334607 0.843117 O\n0.915035 0.352312 0.839989 O\n0.771751 0.834607 0.843117 O\n0.084965 0.852312 0.839989 O\n0.761587 0.291583 0.653409 O\n0.081769 0.275188 0.650046 O\n0.238413 0.791583 0.653409 O\n0.918231 0.775188 0.650046 O\n0.595649 0.433255 0.866031 F\n0.404351 0.933255 0.866031 F\n0.392169 0.261967 0.625035 F\n0.607831 0.761967 0.625035 F\n0.923971 0.183539 0.391847 F\n0.588029 0.238907 0.375870 F\n0.246332 0.216897 0.364743 F\n0.076029 0.683539 0.391847 F\n0.411971 0.738907 0.375870 F\n0.753668 0.716897 0.364743 F\n0.047594 0.035042 0.109914 F\n0.407147 0.170514 0.136837 F\n0.729777 0.192629 0.132558 F\n0.952406 0.535042 0.109914 F\n0.592853 0.670514 0.136837 F\n0.270223 0.692629 0.132558 F\n",
"nsites": 40,
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"elements": [
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"F"
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"density": 3.2264320098861274,
"density_atomic": 0.08384028292523978,
"volume": 477.0976266345371,
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"formula_full": "Li8 Mn8 O8 F16",
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"updated_at": "2021-11-28T01:34:46.796000Z",
"spacegroup": 7
},
{
"id": "mp-1028146",
"created_at": "2022-09-04T14:40:06.954919Z",
"structure_string": "Mg14 Mn1 Sn1\n1.0\n6.286372 -0.000000 0.000000\n-3.143186 5.444157 -0.000000\n-0.000000 -0.000000 10.378720\nMg Mn Sn\n14 1 1\ndirect\n0.166856 0.833428 0.125000 Mg\n0.165734 0.832867 0.625000 Mg\n0.666572 0.333144 0.125000 Mg\n0.667133 0.334266 0.625000 Mg\n0.666572 0.833428 0.125000 Mg\n0.667133 0.832867 0.625000 Mg\n0.330588 0.169412 0.367080 Mg\n0.330588 0.169412 0.882920 Mg\n0.330588 0.661177 0.367080 Mg\n0.330588 0.661177 0.882920 Mg\n0.838823 0.169412 0.367080 Mg\n0.838823 0.169412 0.882920 Mg\n0.833333 0.666667 0.372642 Mg\n0.833333 0.666667 0.877358 Mg\n0.166667 0.333333 0.125000 Mn\n0.166667 0.333333 0.625000 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Sn"
],
"chemical_system": "Mg-Mn-Sn",
"density": 2.4025279619936937,
"density_atomic": 0.045044883596447864,
"volume": 355.2012730977891,
"volume_molar": 13.369200404538047,
"formula_full": "Mg14 Mn1 Sn1",
"formula_reduced": "Mg14MnSn",
"formula_anonymous": "ABC14",
"energy": -35.20570582,
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"updated_at": "2021-11-28T01:34:53.238000Z",
"spacegroup": 187
},
{
"id": "mp-849079",
"created_at": "2022-09-04T14:40:06.898150Z",
"structure_string": "Ni2 S4\n1.0\n1.758129 -3.045169 0.000000\n1.758129 3.045169 0.000000\n0.000000 0.000000 9.984633\nNi S\n2 4\ndirect\n0.333333 0.666667 0.250000 Ni\n0.666667 0.333333 0.750000 Ni\n0.666667 0.333333 0.142663 S\n0.666667 0.333333 0.357337 S\n0.333333 0.666667 0.642663 S\n0.333333 0.666667 0.857337 S\n",
"nsites": 6,
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"elements": [
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"S"
],
"chemical_system": "Ni-S",
"density": 3.8153639234331886,
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"volume": 106.91145488900824,
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"formula_full": "Ni2 S4",
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"energy": -30.507758599999995,
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"updated_at": "2021-11-28T01:34:46.097000Z",
"spacegroup": 194
},
{
"id": "mp-545712",
"created_at": "2022-09-04T14:40:06.939489Z",
"structure_string": "Li1 U1 O3\n1.0\n4.276264 0.000000 0.000000\n0.000000 4.276264 0.000000\n0.000000 0.000000 4.276264\nLi U O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 U\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Li-O-U",
"density": 6.221225160327004,
"density_atomic": 0.06394056613890488,
"volume": 78.1976185374707,
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"formula_full": "Li1 U1 O3",
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{
"id": "mp-1220592",
"created_at": "2022-09-04T14:40:06.755342Z",
"structure_string": "Nb12 Pd4 Se30\n1.0\n8.377423 0.000000 0.000000\n2.061004 8.121828 0.000000\n1.576373 3.360217 15.359407\nNb Pd Se\n12 4 30\ndirect\n0.028830 0.400012 0.877653 Nb\n0.359072 0.069340 0.877884 Nb\n0.693808 0.734242 0.879570 Nb\n0.306192 0.265758 0.120430 Nb\n0.640928 0.930660 0.122116 Nb\n0.971170 0.599988 0.122347 Nb\n0.182472 0.289490 0.681751 Nb\n0.514767 0.957208 0.680051 Nb\n0.850772 0.621523 0.680347 Nb\n0.149228 0.378477 0.319653 Nb\n0.485233 0.042792 0.319949 Nb\n0.817528 0.710510 0.318249 Nb\n0.000000 0.500000 0.500000 Pd\n0.332892 0.166826 0.500259 Pd\n0.667108 0.833174 0.499741 Pd\n0.500000 0.500000 0.000000 Pd\n0.139694 0.606479 0.599338 Se\n0.472386 0.273389 0.599414 Se\n0.805709 0.939273 0.599510 Se\n0.194291 0.060727 0.400490 Se\n0.527614 0.726611 0.400586 Se\n0.860306 0.393521 0.400662 Se\n0.549708 0.672812 0.631926 Se\n0.882352 0.338620 0.632186 Se\n0.215060 0.005939 0.632230 Se\n0.784940 0.994061 0.367770 Se\n0.117648 0.661380 0.367814 Se\n0.450292 0.327188 0.368074 Se\n0.320203 0.388230 0.795628 Se\n0.651925 0.054078 0.797065 Se\n0.986621 0.720027 0.797160 Se\n0.013379 0.279973 0.202840 Se\n0.348075 0.945922 0.202935 Se\n0.679797 0.611770 0.204372 Se\n0.184062 0.525247 0.990106 Se\n0.523127 0.186471 0.990051 Se\n0.851835 0.854521 0.990878 Se\n0.148165 0.145479 0.009122 Se\n0.476873 0.813529 0.009949 Se\n0.815938 0.474753 0.009894 Se\n0.061611 0.120002 0.823658 Se\n0.395118 0.790427 0.822618 Se\n0.731486 0.453719 0.822795 Se\n0.268514 0.546281 0.177205 Se\n0.604882 0.209573 0.177382 Se\n0.938389 0.879998 0.176342 Se\n",
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],
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"density": 6.21177474804873,
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"volume": 1045.0538785534952,
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"formula_full": "Nb12 Pd4 Se30",
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"spacegroup": 2
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{
"id": "mp-1179521",
"created_at": "2022-09-04T14:40:06.832658Z",
"structure_string": "Ta12 Cd2 Br32 O36\n1.0\n0.000000 10.507951 10.507951\n10.507951 0.000000 10.507951\n10.507951 10.507951 0.000000\nTa Cd Br O\n12 2 32 36\ndirect\n0.356612 0.356612 0.643388 Ta\n0.643388 0.643388 0.356612 Ta\n0.356612 0.643388 0.356612 Ta\n0.643388 0.356612 0.643388 Ta\n0.643388 0.356612 0.356612 Ta\n0.356612 0.643388 0.643388 Ta\n0.893388 0.893388 0.606612 Ta\n0.606612 0.606612 0.893388 Ta\n0.893388 0.606612 0.893388 Ta\n0.606612 0.893388 0.606612 Ta\n0.606612 0.893388 0.893388 Ta\n0.893388 0.606612 0.606612 Ta\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Cd\n0.256221 0.497626 0.497626 Br\n0.497626 0.256221 0.748526 Br\n0.497626 0.748526 0.256221 Br\n0.748526 0.497626 0.497626 Br\n0.497626 0.497626 0.256221 Br\n0.256221 0.748526 0.497626 Br\n0.748526 0.256221 0.497626 Br\n0.497626 0.497626 0.748526 Br\n0.497626 0.256221 0.497626 Br\n0.748526 0.497626 0.256221 Br\n0.256221 0.497626 0.748526 Br\n0.497626 0.748526 0.497626 Br\n0.993779 0.752374 0.752374 Br\n0.752374 0.993779 0.501474 Br\n0.752374 0.501474 0.993779 Br\n0.501474 0.752374 0.752374 Br\n0.752374 0.752374 0.993779 Br\n0.993779 0.501474 0.752374 Br\n0.501474 0.993779 0.752374 Br\n0.752374 0.752374 0.501474 Br\n0.752374 0.993779 0.752374 Br\n0.501474 0.752374 0.993779 Br\n0.993779 0.752374 0.501474 Br\n0.752374 0.501474 0.752374 Br\n0.031480 0.322840 0.322840 Br\n0.322840 0.031480 0.322840 Br\n0.322840 0.322840 0.031480 Br\n0.322840 0.322840 0.322840 Br\n0.218520 0.927160 0.927160 Br\n0.927160 0.218520 0.927160 Br\n0.927160 0.927160 0.218520 Br\n0.927160 0.927160 0.927160 Br\n0.275057 0.275057 0.724943 O\n0.724943 0.724943 0.275057 O\n0.275057 0.724943 0.275057 O\n0.724943 0.275057 0.724943 O\n0.724943 0.275057 0.275057 O\n0.275057 0.724943 0.724943 O\n0.974943 0.974943 0.525057 O\n0.525057 0.525057 0.974943 O\n0.974943 0.525057 0.974943 O\n0.525057 0.974943 0.525057 O\n0.525057 0.974943 0.974943 O\n0.974943 0.525057 0.525057 O\n0.599747 0.184562 0.184562 O\n0.184562 0.599747 0.031129 O\n0.184562 0.031129 0.599747 O\n0.031129 0.184562 0.184562 O\n0.184562 0.184562 0.599747 O\n0.599747 0.031129 0.184562 O\n0.031129 0.599747 0.184562 O\n0.184562 0.184562 0.031129 O\n0.184562 0.599747 0.184562 O\n0.031129 0.184562 0.599747 O\n0.599747 0.184562 0.031129 O\n0.184562 0.031129 0.184562 O\n0.650253 0.065438 0.065438 O\n0.065438 0.650253 0.218871 O\n0.065438 0.218871 0.650253 O\n0.218871 0.065438 0.065438 O\n0.065438 0.065438 0.650253 O\n0.650253 0.218871 0.065438 O\n0.218871 0.650253 0.065438 O\n0.065438 0.065438 0.218871 O\n0.065438 0.650253 0.065438 O\n0.218871 0.065438 0.650253 O\n0.650253 0.065438 0.218871 O\n0.065438 0.218871 0.065438 O\n",
"nsites": 82,
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"elements": [
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"O"
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"volume": 2320.513570264562,
"volume_molar": 17.042023604418713,
"formula_full": "Ta12 Cd2 Br32 O36",
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"spacegroup": 227
},
{
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{
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{
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]
}