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{
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{
"id": "mp-758587",
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"structure_string": "Li8 Cu4 P4 O16\n1.0\n5.078076 0.000000 0.000000\n0.000000 6.254417 0.000000\n0.000000 0.000000 10.669229\nLi Cu P O\n8 4 4 16\ndirect\n0.176852 0.496712 0.093145 Li\n0.323148 0.496712 0.593145 Li\n0.323148 0.003288 0.593145 Li\n0.176852 0.003288 0.093145 Li\n0.676852 0.996712 0.406855 Li\n0.823148 0.996712 0.906855 Li\n0.823148 0.503288 0.906855 Li\n0.676852 0.503288 0.406855 Li\n0.168380 0.750000 0.338753 Cu\n0.331620 0.750000 0.838753 Cu\n0.668380 0.250000 0.161247 Cu\n0.831620 0.250000 0.661247 Cu\n0.670026 0.750000 0.157161 P\n0.829974 0.750000 0.657161 P\n0.329974 0.250000 0.842839 P\n0.170026 0.250000 0.342839 P\n0.785157 0.547413 0.090678 O\n0.714843 0.547413 0.590678 O\n0.365022 0.750000 0.148500 O\n0.744202 0.750000 0.798110 O\n0.755798 0.750000 0.298110 O\n0.134978 0.750000 0.648500 O\n0.714843 0.952587 0.590678 O\n0.785157 0.952587 0.090678 O\n0.285157 0.047413 0.409322 O\n0.214843 0.047413 0.909322 O\n0.634978 0.250000 0.851500 O\n0.865022 0.250000 0.351500 O\n0.255798 0.250000 0.201890 O\n0.244202 0.250000 0.701890 O\n0.214843 0.452587 0.909322 O\n0.285157 0.452587 0.409322 O\n",
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"formula_full": "Li8 Cu4 P4 O16",
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"spacegroup": 62
},
{
"id": "mp-1216243",
"created_at": "2022-09-04T14:46:19.736200Z",
"structure_string": "Zn6 Cu4 C4 O24\n1.0\n-0.089544 0.000000 -5.191784\n0.000000 -6.055601 0.000000\n-13.903188 0.000000 -2.820207\nZn Cu C O\n6 4 4 24\ndirect\n0.267410 0.748290 0.869591 Zn\n0.732590 0.248290 0.130410 Zn\n0.161624 0.004196 0.249104 Zn\n0.838376 0.504196 0.750896 Zn\n0.505875 0.749808 0.611458 Zn\n0.494125 0.249808 0.388542 Zn\n0.321630 0.244214 0.758732 Cu\n0.678370 0.744214 0.241268 Cu\n0.832817 0.000480 0.757971 Cu\n0.167183 0.500480 0.242029 Cu\n0.525870 0.256351 0.954123 C\n0.474130 0.756351 0.045877 C\n0.074745 0.749347 0.553457 C\n0.925255 0.249347 0.446543 C\n0.864075 0.755580 0.521461 O\n0.135925 0.255580 0.478539 O\n0.569241 0.265181 0.858882 O\n0.430759 0.765181 0.141118 O\n0.665276 0.763741 0.825540 O\n0.334724 0.263741 0.174460 O\n0.120181 0.483248 0.823231 O\n0.879819 0.983248 0.176769 O\n0.896401 0.511657 0.174855 O\n0.103599 0.011657 0.825145 O\n0.071368 0.729744 0.646865 O\n0.928632 0.229744 0.353135 O\n0.022868 0.227242 0.690069 O\n0.977132 0.727242 0.309931 O\n0.289787 0.250303 0.002082 O\n0.710213 0.750303 0.997918 O\n0.538149 0.472221 0.688501 O\n0.461851 0.972221 0.311499 O\n0.442823 0.521185 0.307829 O\n0.557177 0.021185 0.692171 O\n0.728861 0.253527 0.991434 O\n0.271139 0.753527 0.008566 O\n0.308575 0.763684 0.500613 O\n0.691425 0.263684 0.499387 O\n",
"nsites": 38,
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"elements": [
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"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-O-Zn",
"density": 4.112160381548474,
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"volume": 435.5782680719036,
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"formula_full": "Zn6 Cu4 C4 O24",
"formula_reduced": "Zn3Cu2(CO6)2",
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"energy": -225.33504005,
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"spacegroup": 4
},
{
"id": "mp-1027530",
"created_at": "2022-09-04T14:46:20.532857Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n1.652686 -2.862536 0.000000\n1.652686 2.862536 0.000000\n0.000000 0.000000 39.650625\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.333333 0.666667 0.422074 Te\n0.333333 0.666667 0.518558 Te\n0.000000 0.000000 0.093770 Mo\n0.000000 0.000000 0.470311 Mo\n0.333333 0.666667 0.280413 Mo\n0.333333 0.666667 0.658410 W\n0.000000 0.000000 0.322748 Se\n0.000000 0.000000 0.238119 Se\n0.000000 0.000000 0.697103 S\n0.333333 0.666667 0.055187 S\n0.333333 0.666667 0.132363 S\n0.000000 0.000000 0.619691 S\n",
"nsites": 12,
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"elements": [
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"W",
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"S"
],
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"density": 4.483883837636341,
"density_atomic": 0.03198599814151451,
"volume": 375.1641561069574,
"volume_molar": 18.82742796818926,
"formula_full": "Te2 Mo3 W1 Se2 S4",
"formula_reduced": "Te2Mo3W(SeS2)2",
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"energy": -86.38829986,
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"spacegroup": 156
},
{
"id": "mp-1226394",
"created_at": "2022-09-04T14:46:19.732358Z",
"structure_string": "Cr4 Cu2 Se6 Br2\n1.0\n6.456807 -3.725186 0.000000\n6.456807 3.725186 0.000000\n4.307601 0.000000 6.083744\nCr Cu Se Br\n4 2 6 2\ndirect\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.111648 0.111648 0.111648 Cu\n0.888352 0.888352 0.888352 Cu\n0.740415 0.279111 0.740415 Se\n0.279111 0.740415 0.740415 Se\n0.740415 0.740415 0.279111 Se\n0.259585 0.720889 0.259585 Se\n0.720889 0.259585 0.259585 Se\n0.259585 0.259585 0.720889 Se\n0.744688 0.744688 0.744688 Br\n0.255312 0.255312 0.255312 Br\n",
"nsites": 14,
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"elements": [
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"Se",
"Br"
],
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"density": 5.496000652948564,
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"volume": 292.6622410389241,
"volume_molar": 12.588951504810353,
"formula_full": "Cr4 Cu2 Se6 Br2",
"formula_reduced": "Cr2CuSe3Br",
"formula_anonymous": "ABC2D3",
"energy": -81.4175142,
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},
{
"id": "mp-1217630",
"created_at": "2022-09-04T14:46:19.733263Z",
"structure_string": "Tb3 Sm1 Ni4\n1.0\n3.749538 0.000000 0.000000\n0.000000 4.271276 0.000000\n0.000000 0.000000 10.205235\nTb Sm Ni\n3 1 4\ndirect\n0.000000 0.500000 0.861776 Tb\n0.000000 0.000000 0.135969 Tb\n0.500000 0.000000 0.639155 Tb\n0.500000 0.500000 0.361413 Sm\n0.500000 0.500000 0.072582 Ni\n0.000000 0.500000 0.575138 Ni\n0.000000 0.000000 0.427316 Ni\n0.500000 0.000000 0.926651 Ni\n",
"nsites": 8,
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"elements": [
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],
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"density": 8.756941248225838,
"density_atomic": 0.048947620291375435,
"volume": 163.4400191955726,
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"formula_full": "Tb3 Sm1 Ni4",
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"spacegroup": 25
},
{
"id": "mp-697231",
"created_at": "2022-09-04T14:46:20.548756Z",
"structure_string": "Tl10 Ag10 As20 Pb10 S50\n1.0\n7.788178 0.049780 2.338167\n2.467524 7.034784 3.785000\n-0.456011 -0.474216 46.521704\nTl Ag As Pb S\n10 10 20 10 50\ndirect\n0.304271 0.143006 0.028044 Tl\n0.255216 0.456405 0.119770 Tl\n0.306020 0.145468 0.226291 Tl\n0.255439 0.455719 0.319813 Tl\n0.306062 0.145534 0.426201 Tl\n0.255482 0.455798 0.519776 Tl\n0.306150 0.145558 0.626172 Tl\n0.255881 0.455542 0.719825 Tl\n0.305831 0.146187 0.826418 Tl\n0.688804 0.846793 0.975770 Tl\n0.111944 0.752943 0.018692 Ag\n0.110262 0.763318 0.217775 Ag\n0.110204 0.763470 0.417708 Ag\n0.110314 0.763209 0.617729 Ag\n0.894729 0.242376 0.181331 Ag\n0.112740 0.760917 0.817963 Ag\n0.895132 0.242337 0.381228 Ag\n0.895328 0.241932 0.581234 Ag\n0.894066 0.242772 0.781412 Ag\n0.887745 0.239432 0.982312 Ag\n0.109300 0.035433 0.127811 As\n0.109367 0.036319 0.327637 As\n0.548137 0.393701 0.036936 As\n0.109527 0.036233 0.527642 As\n0.449570 0.618185 0.161337 As\n0.545772 0.401845 0.236303 As\n0.109755 0.036337 0.727857 As\n0.449218 0.618070 0.361464 As\n0.545876 0.401463 0.436311 As\n0.110275 0.040114 0.926639 As\n0.882155 0.964410 0.075152 As\n0.449211 0.617947 0.561456 As\n0.545956 0.401740 0.636211 As\n0.884153 0.960978 0.274723 As\n0.448791 0.618251 0.761464 As\n0.545592 0.393574 0.837457 As\n0.884126 0.960758 0.474679 As\n0.449766 0.615664 0.961568 As\n0.884357 0.961975 0.674508 As\n0.892301 0.957063 0.872086 As\n0.751098 0.524831 0.081837 Pb\n0.689630 0.816337 0.171968 Pb\n0.750473 0.528827 0.282285 Pb\n0.690078 0.815149 0.372451 Pb\n0.751082 0.528349 0.482286 Pb\n0.243857 0.461494 0.919890 Pb\n0.690215 0.815106 0.572401 Pb\n0.750718 0.528959 0.682103 Pb\n0.695857 0.817873 0.771442 Pb\n0.756288 0.536780 0.882757 Pb\n0.120751 0.295628 0.082694 S\n0.216852 0.058342 0.165826 S\n0.120661 0.295332 0.282430 S\n0.184899 0.563635 0.184438 S\n0.390317 0.667124 0.044785 S\n0.217467 0.058362 0.365785 S\n0.625611 0.190863 0.089981 S\n0.371519 0.826850 0.110063 S\n0.120772 0.295281 0.482426 S\n0.184431 0.563497 0.384481 S\n0.627554 0.350318 0.151249 S\n0.392110 0.670665 0.245293 S\n0.217730 0.058458 0.565739 S\n0.823261 0.430521 0.016520 S\n0.631637 0.197800 0.288244 S\n0.371765 0.826757 0.310187 S\n0.120297 0.294886 0.682526 S\n0.184290 0.563686 0.584468 S\n0.790615 0.917822 0.038134 S\n0.627371 0.350092 0.351304 S\n0.392818 0.670821 0.445171 S\n0.218319 0.058673 0.765942 S\n0.823417 0.445976 0.214361 S\n0.849026 0.706521 0.119945 S\n0.631646 0.197619 0.488275 S\n0.371854 0.826677 0.510175 S\n0.130752 0.303249 0.882428 S\n0.183555 0.563694 0.784373 S\n0.786752 0.918679 0.238310 S\n0.627432 0.349828 0.551354 S\n0.393025 0.670851 0.645132 S\n0.212505 0.078895 0.963131 S\n0.823695 0.445125 0.414452 S\n0.847360 0.707272 0.320127 S\n0.631583 0.197824 0.688216 S\n0.371247 0.827437 0.710189 S\n0.182479 0.564004 0.982596 S\n0.786634 0.918447 0.438298 S\n0.626619 0.351464 0.750963 S\n0.380114 0.653120 0.849942 S\n0.824074 0.444779 0.614442 S\n0.847349 0.707153 0.520099 S\n0.638079 0.187597 0.887988 S\n0.369430 0.822040 0.909525 S\n0.786754 0.918956 0.638234 S\n0.622292 0.350406 0.949719 S\n0.817804 0.450336 0.814301 S\n0.847995 0.707545 0.719906 S\n0.784545 0.928872 0.835183 S\n0.866814 0.697739 0.916528 S\n",
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"S"
],
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"volume": 2561.7815345504523,
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"formula_full": "Tl10 Ag10 As20 Pb10 S50",
"formula_reduced": "TlAgAs2PbS5",
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"spacegroup": 1
},
{
"id": "mp-1176774",
"created_at": "2022-09-04T14:46:20.552326Z",
"structure_string": "Li1 Cr2 O4\n1.0\n-5.254628 0.009074 0.006277\n-0.000026 -1.522872 2.502718\n-1.760001 4.115627 2.536254\nLi Cr O\n1 2 4\ndirect\n0.000000 0.500000 0.500000 Li\n0.499994 0.000002 0.500000 Cr\n0.499999 0.499998 0.000002 Cr\n0.711974 0.002101 0.745438 O\n0.703256 0.496349 0.273334 O\n0.296748 0.503648 0.726663 O\n0.288029 0.997902 0.254562 O\n",
"nsites": 7,
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"elements": [
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"formula_full": "Li1 Cr2 O4",
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{
"id": "mp-1080359",
"created_at": "2022-09-04T14:46:19.735444Z",
"structure_string": "Ce12 Se24\n1.0\n-8.281607 8.281607 8.281607\n8.281607 -8.281607 8.281607\n8.281607 8.281607 -8.281607\nCe Se\n12 24\ndirect\n0.234320 0.066898 0.613664 Ce\n0.620656 0.886336 0.953235 Ce\n0.667422 0.546765 0.433102 Ce\n0.546765 0.433102 0.667422 Ce\n0.066898 0.613664 0.234320 Ce\n0.886336 0.953235 0.620656 Ce\n0.265680 0.879344 0.832578 Ce\n0.879344 0.832578 0.265680 Ce\n0.832578 0.265680 0.879344 Ce\n0.953235 0.620656 0.886336 Ce\n0.433102 0.667422 0.546765 Ce\n0.613664 0.234320 0.066898 Ce\n0.105148 0.991367 0.387655 Se\n0.717493 0.112345 0.103712 Se\n0.613782 0.396288 0.508633 Se\n0.396288 0.508633 0.613782 Se\n0.991367 0.387655 0.105148 Se\n0.112345 0.103712 0.717493 Se\n0.394852 0.782507 0.886218 Se\n0.782507 0.886218 0.394852 Se\n0.886218 0.394852 0.782507 Se\n0.103712 0.717493 0.112345 Se\n0.508633 0.613782 0.396288 Se\n0.387655 0.105148 0.991367 Se\n0.643660 0.250000 0.893660 Se\n0.750000 0.606340 0.856340 Se\n0.893660 0.643660 0.250000 Se\n0.250000 0.893660 0.643660 Se\n0.606340 0.856340 0.750000 Se\n0.856340 0.750000 0.606340 Se\n0.436721 0.250000 0.686721 Se\n0.750000 0.813279 0.063279 Se\n0.686721 0.436721 0.250000 Se\n0.250000 0.686721 0.436721 Se\n0.813279 0.063279 0.750000 Se\n0.063279 0.750000 0.813279 Se\n",
"nsites": 36,
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"formula_full": "Ce12 Se24",
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},
{
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{
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{
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{
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}