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{
"id": "mp-1074455",
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"structure_string": "Mg8 Si6\n1.0\n4.849521 0.000000 0.000000\n-1.208814 7.404853 0.000000\n-1.306712 -1.101817 8.134447\nMg Si\n8 6\ndirect\n0.669346 0.473896 0.851508 Mg\n0.775440 0.031301 0.982681 Mg\n0.792356 0.024294 0.600714 Mg\n0.219026 0.022514 0.373118 Mg\n0.568963 0.742934 0.241714 Mg\n0.082254 0.417148 0.550382 Mg\n0.043641 0.420902 0.164744 Mg\n0.194795 0.742869 0.802756 Mg\n0.348279 0.080238 0.730722 Si\n0.137055 0.309910 0.856225 Si\n0.733044 0.156189 0.301078 Si\n0.638825 0.654560 0.584847 Si\n0.021700 0.758132 0.096549 Si\n0.525247 0.415102 0.363071 Si\n",
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{
"id": "mp-1099299",
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"structure_string": "Mg6 Cd1 Sn1\n1.0\n3.130515 -5.590514 0.000000\n3.130515 5.590514 0.000000\n0.000000 0.000000 5.209602\nMg Cd Sn\n6 1 1\ndirect\n0.165632 0.336801 0.000000 Mg\n0.663199 0.834368 0.000000 Mg\n0.667210 0.332790 0.000000 Mg\n0.336502 0.170069 0.500000 Mg\n0.829931 0.663498 0.500000 Mg\n0.831544 0.168456 0.500000 Mg\n0.344467 0.655533 0.500000 Cd\n0.161514 0.838486 0.000000 Sn\n",
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"formula_full": "Mg6 Cd1 Sn1",
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{
"id": "mp-1180514",
"created_at": "2022-09-04T14:39:06.058183Z",
"structure_string": "Li1 Ti1 S2 O2\n1.0\n1.783610 2.927295 0.000000\n-1.783610 2.927295 0.000000\n0.000000 0.736980 9.601308\nLi Ti S O\n1 1 2 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.681950 0.681950 0.854176 S\n0.318050 0.318050 0.145824 S\n0.580189 0.580189 0.443878 O\n0.419811 0.419811 0.556122 O\n",
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"elements": [
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"formula_full": "Li1 Ti1 S2 O2",
"formula_reduced": "LiTi(SO)2",
"formula_anonymous": "ABC2D2",
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"spacegroup": 12
},
{
"id": "mp-760377",
"created_at": "2022-09-04T14:39:06.258330Z",
"structure_string": "Li2 Nb1 P2 O8\n1.0\n2.470495 -4.279023 0.000000\n2.470495 4.279023 0.000000\n0.000000 0.000000 7.721113\nLi Nb P O\n2 1 2 8\ndirect\n0.333333 0.666667 0.666855 Li\n0.666667 0.333333 0.333145 Li\n0.000000 0.000000 0.000000 Nb\n0.333333 0.666667 0.233261 P\n0.666667 0.333333 0.766739 P\n0.037621 0.675894 0.160930 O\n0.333333 0.666667 0.427027 O\n0.324106 0.361727 0.160930 O\n0.638273 0.962379 0.160930 O\n0.361727 0.037621 0.839070 O\n0.675894 0.638273 0.839070 O\n0.666667 0.333333 0.572973 O\n0.962379 0.324106 0.839070 O\n",
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"chemical_system": "Li-Nb-O-P",
"density": 3.018378269861188,
"density_atomic": 0.07963515836413376,
"volume": 163.24447978815053,
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"formula_full": "Li2 Nb1 P2 O8",
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{
"id": "mp-1247603",
"created_at": "2022-09-04T14:39:06.060133Z",
"structure_string": "Sr1 Ca7 Ti1 Mn7 O20\n1.0\n7.825378 -0.039943 0.074913\n-0.039943 7.825378 0.074913\n0.074892 0.074892 7.703042\nSr Ca Ti Mn O\n1 7 1 7 20\ndirect\n0.251365 0.251365 0.250000 Sr\n0.274493 0.274493 0.705361 Ca\n0.256429 0.737380 0.265019 Ca\n0.261275 0.730930 0.713465 Ca\n0.737380 0.256429 0.265019 Ca\n0.730930 0.261275 0.713465 Ca\n0.742280 0.742280 0.267977 Ca\n0.736348 0.736348 0.714562 Ca\n0.999624 0.999624 0.999814 Ti\n0.000837 0.000837 0.514425 Mn\n0.998538 0.493914 0.002475 Mn\n0.001249 0.506494 0.492791 Mn\n0.493914 0.998538 0.002475 Mn\n0.506494 0.001249 0.492791 Mn\n0.506612 0.506612 0.994373 Mn\n0.504388 0.504388 0.493856 Mn\n0.944007 0.944007 0.785458 O\n0.018369 0.529785 0.244207 O\n0.995935 0.517833 0.750806 O\n0.529785 0.018369 0.244207 O\n0.517833 0.995935 0.750806 O\n0.509834 0.509834 0.743836 O\n0.216493 0.957822 0.050938 O\n0.250998 0.002720 0.511157 O\n0.254669 0.506920 0.004693 O\n0.260789 0.502730 0.489536 O\n0.758607 0.005690 0.478141 O\n0.749878 0.516908 0.037900 O\n0.746248 0.501610 0.474041 O\n0.957822 0.216493 0.050938 O\n0.002720 0.250998 0.511157 O\n0.005690 0.758607 0.478141 O\n0.506920 0.254669 0.004693 O\n0.502730 0.260789 0.489536 O\n0.516908 0.749878 0.037900 O\n0.501610 0.746248 0.474041 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.9456127968295296,
"density_atomic": 0.07633472841751171,
"volume": 471.6071013326793,
"volume_molar": 7.889123187891608,
"formula_full": "Sr1 Ca7 Ti1 Mn7 O20",
"formula_reduced": "SrCa7TiMn7O20",
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"energy": -279.27768099,
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"spacegroup": 8
},
{
"id": "mp-1290773",
"created_at": "2022-09-04T14:39:06.263549Z",
"structure_string": "Li2 Fe4 C8 O24\n1.0\n-1.993804 -2.134546 -4.606720\n-7.532970 6.472822 -0.860578\n7.571351 4.847917 -4.439178\nLi Fe C O\n2 4 8 24\ndirect\n0.407696 0.357589 0.178442 Li\n0.913391 0.854618 0.679506 Li\n0.359214 0.010545 0.507522 Fe\n0.601850 0.485754 0.487318 Fe\n0.843738 0.511911 0.005839 Fe\n0.105223 0.987725 0.989778 Fe\n0.950012 0.704170 0.918071 C\n0.456745 0.203818 0.419562 C\n0.711374 0.417924 0.704789 C\n0.217420 0.914393 0.206640 C\n0.712994 0.576642 0.293414 C\n0.213954 0.075640 0.791844 C\n0.912020 0.284597 0.075244 C\n0.416532 0.781214 0.573121 C\n0.005589 0.808689 0.870154 O\n0.505053 0.307918 0.368884 O\n0.723829 0.675410 0.915627 O\n0.232472 0.170089 0.413466 O\n0.490187 0.410392 0.645560 O\n0.994340 0.909604 0.152309 O\n0.865991 0.457179 0.632113 O\n0.370089 0.952101 0.130307 O\n0.770965 0.389049 0.821046 O\n0.288475 0.885524 0.321695 O\n0.116471 0.623895 0.968384 O\n0.625625 0.127571 0.473851 O\n0.774028 0.620911 0.192258 O\n0.291212 0.118613 0.693967 O\n0.693747 0.348289 0.071953 O\n0.202054 0.849563 0.573622 O\n0.866511 0.552717 0.393309 O\n0.363160 0.052634 0.896045 O\n0.486152 0.550121 0.305339 O\n0.987537 0.049371 0.798992 O\n0.093646 0.357604 0.063633 O\n0.602787 0.849091 0.558426 O\n0.946386 0.160098 0.089564 O\n0.437057 0.657093 0.588979 O\n",
"nsites": 38,
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"elements": [
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],
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"density": 2.2548760621181776,
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"formula_full": "Li2 Fe4 C8 O24",
"formula_reduced": "LiFe2(CO3)4",
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{
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"structure_string": "Nd4 Cl8\n1.0\n3.601588 0.000000 0.000000\n0.000000 8.762357 0.000000\n0.000000 0.000000 10.089425\nNd Cl\n4 8\ndirect\n0.250000 0.127637 0.178906 Nd\n0.750000 0.872363 0.821094 Nd\n0.250000 0.372363 0.678906 Nd\n0.750000 0.627637 0.321094 Nd\n0.250000 0.450110 0.161677 Cl\n0.750000 0.549890 0.838323 Cl\n0.250000 0.049890 0.661677 Cl\n0.750000 0.950110 0.338323 Cl\n0.250000 0.832982 0.046953 Cl\n0.750000 0.167018 0.953047 Cl\n0.250000 0.667018 0.546953 Cl\n0.750000 0.332982 0.453047 Cl\n",
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"formula_full": "Nd4 Cl8",
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{
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"created_at": "2022-09-04T14:39:06.279940Z",
"structure_string": "Fe4 Cu2 O8\n1.0\n2.989678 -3.017344 4.266551\n2.989224 3.016734 -4.266659\n2.989067 3.017267 4.266932\nFe Cu O\n4 2 8\ndirect\n0.749986 0.375011 0.874996 Fe\n0.250010 0.375011 0.374998 Fe\n0.750021 0.375016 0.374993 Fe\n0.249992 0.874991 0.374980 Fe\n0.999949 0.003450 0.996566 Cu\n0.500028 0.746695 0.753241 Cu\n0.771370 0.610566 0.618107 O\n0.231500 0.615886 0.615761 O\n0.768590 0.152947 0.615565 O\n0.268710 0.134254 0.134321 O\n0.728502 0.139391 0.132035 O\n0.228521 0.610449 0.160774 O\n0.271626 0.139550 0.589128 O\n0.731195 0.596783 0.134535 O\n",
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"formula_full": "Fe4 Cu2 O8",
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{
"id": "mp-1094087",
"created_at": "2022-09-04T14:39:06.285202Z",
"structure_string": "Sr10 Fe10 O29\n1.0\n3.906013 0.000000 0.000000\n0.000000 7.851838 0.000000\n0.000000 0.000000 19.695936\nSr Fe O\n10 10 29\ndirect\n0.000000 0.254295 0.702295 Sr\n0.000000 0.250688 0.900248 Sr\n0.000000 0.250688 0.099752 Sr\n0.000000 0.254295 0.297705 Sr\n0.000000 0.266657 0.500000 Sr\n0.000000 0.745705 0.702295 Sr\n0.000000 0.749312 0.900248 Sr\n0.000000 0.749312 0.099752 Sr\n0.000000 0.745705 0.297705 Sr\n0.000000 0.733343 0.500000 Sr\n0.500000 0.000000 0.606344 Fe\n0.500000 0.000000 0.801466 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.198534 Fe\n0.500000 0.000000 0.393656 Fe\n0.500000 0.500000 0.600172 Fe\n0.500000 0.500000 0.800350 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.199650 Fe\n0.500000 0.500000 0.399828 Fe\n0.500000 0.240069 0.593371 O\n0.500000 0.250564 0.798826 O\n0.500000 0.248660 0.000000 O\n0.500000 0.250564 0.201174 O\n0.500000 0.240069 0.406629 O\n0.500000 0.759931 0.593371 O\n0.500000 0.749436 0.798826 O\n0.500000 0.751340 0.000000 O\n0.500000 0.749436 0.201174 O\n0.500000 0.759931 0.406629 O\n0.500000 0.000000 0.701596 O\n0.500000 0.000000 0.898949 O\n0.500000 0.000000 0.101051 O\n0.500000 0.000000 0.298404 O\n0.500000 0.500000 0.698108 O\n0.500000 0.500000 0.900762 O\n0.500000 0.500000 0.099238 O\n0.500000 0.500000 0.301892 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.586903 O\n0.000000 0.000000 0.799124 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.200876 O\n0.000000 0.000000 0.413097 O\n0.000000 0.500000 0.600077 O\n0.000000 0.500000 0.798667 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.201333 O\n0.000000 0.500000 0.399923 O\n",
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{
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"structure_string": "Ag1 B2\n1.0\n1.513402 -2.621289 0.000000\n1.513402 2.621289 0.000000\n0.000000 0.000000 4.063922\nAg B\n1 2\ndirect\n0.000000 0.000000 0.000000 Ag\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n",
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{
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"elements": [
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],
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"density": 5.274115555703348,
"density_atomic": 0.05824020688190976,
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"formula_full": "Ba6 Co25 S27",
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"updated_at": "2021-11-28T01:34:44.665000Z",
"spacegroup": 221
},
{
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"elements": [
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],
"chemical_system": "Os-Pr",
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"formula_full": "Pr2 Os4",
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"updated_at": "2021-11-28T01:34:23.800000Z",
"spacegroup": 227
}
]
}