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{
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{
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{
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{
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"structure_string": "Sr10 Hf4 N12\n1.0\n6.617841 -0.069169 -0.154019\n-3.793115 6.054278 0.000000\n-2.519253 -1.578357 13.510532\nSr Hf N\n10 4 12\ndirect\n0.053194 0.771463 0.009752 Sr\n0.946806 0.718270 0.490248 Sr\n0.946806 0.228537 0.990248 Sr\n0.053194 0.281730 0.509752 Sr\n0.310836 0.008545 0.722769 Sr\n0.689164 0.697709 0.777231 Sr\n0.689164 0.991455 0.277231 Sr\n0.310836 0.302291 0.222769 Sr\n0.000000 0.351103 0.750000 Sr\n0.000000 0.648897 0.250000 Sr\n0.547985 0.858609 0.566258 Hf\n0.452015 0.310624 0.933742 Hf\n0.452015 0.141391 0.433742 Hf\n0.547985 0.689376 0.066258 Hf\n0.899443 0.935514 0.620160 N\n0.100557 0.036072 0.879840 N\n0.100557 0.064486 0.379840 N\n0.899443 0.963928 0.120160 N\n0.287510 0.646038 0.641549 N\n0.712490 0.358528 0.858451 N\n0.712490 0.353962 0.358451 N\n0.287510 0.641472 0.141549 N\n0.584283 0.161959 0.587183 N\n0.415717 0.577676 0.912817 N\n0.415717 0.838041 0.412817 N\n0.584283 0.422324 0.087183 N\n",
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{
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"created_at": "2022-09-04T14:48:25.561113Z",
"structure_string": "Li3 Zn3 Ge3\n1.0\n2.143215 -3.712157 0.000000\n2.143215 3.712157 0.000000\n0.000000 0.000000 9.419599\nLi Zn Ge\n3 3 3\ndirect\n0.000000 0.000000 0.163376 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.836624 Li\n0.666667 0.333333 0.706275 Zn\n0.666667 0.333333 0.293725 Zn\n0.333333 0.666667 0.000000 Zn\n0.333333 0.666667 0.363493 Ge\n0.333333 0.666667 0.636507 Ge\n0.666667 0.333333 0.000000 Ge\n",
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},
{
"id": "mp-1227189",
"created_at": "2022-09-04T14:48:29.122751Z",
"structure_string": "Ca2 H4 C4 O10\n1.0\n3.704979 5.133286 0.000000\n-3.704979 5.133286 0.000000\n0.000000 1.937384 6.203963\nCa H C O\n2 4 4 10\ndirect\n0.182590 0.184469 0.004321 Ca\n0.815531 0.817410 0.995679 Ca\n0.393377 0.454238 0.616854 H\n0.545762 0.606623 0.383146 H\n0.697071 0.712537 0.481218 H\n0.287463 0.302929 0.518782 H\n0.606272 0.393728 0.000000 C\n0.394264 0.605736 0.000000 C\n0.926310 0.942985 0.462647 C\n0.057015 0.073690 0.537353 C\n0.680897 0.657146 0.355223 O\n0.342854 0.319103 0.644777 O\n0.807147 0.835609 0.610984 O\n0.164391 0.192853 0.389016 O\n0.951598 0.952119 0.261361 O\n0.047881 0.048402 0.738639 O\n0.426599 0.792015 0.006560 O\n0.207985 0.573401 0.993440 O\n0.571442 0.206447 0.001802 O\n0.793553 0.428558 0.998198 O\n",
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{
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"structure_string": "V6 O7 F5\n1.0\n-4.727116 0.000000 0.000000\n0.140403 5.603324 0.000000\n-0.012406 -0.595124 -7.729756\nV O F\n6 7 5\ndirect\n0.485213 0.846103 0.327423 V\n0.541638 0.485453 0.993498 V\n0.454518 0.188498 0.678142 V\n0.010675 0.318282 0.327917 V\n0.013856 0.661471 0.661883 V\n0.990969 0.003591 0.014618 V\n0.198881 0.373815 0.560498 O\n0.197542 0.035315 0.239332 O\n0.291770 0.196103 0.896232 O\n0.310772 0.881261 0.573039 O\n0.701418 0.455352 0.750615 O\n0.694970 0.795456 0.102816 O\n0.801140 0.299223 0.108827 O\n0.200913 0.695448 0.901798 F\n0.304970 0.531912 0.223618 F\n0.695372 0.137271 0.444370 F\n0.800758 0.963967 0.769816 F\n0.804622 0.631479 0.425557 F\n",
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{
"id": "mp-1224187",
"created_at": "2022-09-04T14:48:30.210572Z",
"structure_string": "In2 Cu2 Te2 Se2\n1.0\n-3.042341 3.057973 6.105212\n3.042341 -3.057973 6.105212\n3.042341 3.057973 -6.105212\nIn Cu Te Se\n2 2 2 2\ndirect\n0.383101 0.133101 0.250000 In\n0.116899 0.366899 0.750000 In\n0.884140 0.634140 0.250000 Cu\n0.615860 0.865860 0.750000 Cu\n0.535503 0.250000 0.785503 Te\n0.964497 0.750000 0.714497 Te\n0.250000 0.529840 0.279840 Se\n0.750000 0.970160 0.220160 Se\n",
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{
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"structure_string": "Fe6 O10 F2\n1.0\n5.526655 0.000000 0.000000\n1.630262 5.284032 0.000000\n2.263459 1.652884 6.645867\nFe O F\n6 10 2\ndirect\n0.331187 0.347150 0.159637 Fe\n0.684258 0.642020 0.332583 Fe\n0.338377 0.346651 0.670121 Fe\n0.666620 0.671167 0.835892 Fe\n0.979086 0.993662 0.496115 Fe\n0.995923 0.004753 0.008119 Fe\n0.022495 0.640654 0.671679 O\n0.770358 0.768569 0.042253 O\n0.437916 0.434525 0.372444 O\n0.227656 0.235011 0.961248 O\n0.574495 0.571618 0.622549 O\n0.891179 0.885576 0.299930 O\n0.629307 0.026760 0.676212 O\n0.983759 0.343539 0.332085 O\n0.310178 0.706700 0.991441 O\n0.694297 0.313882 0.995971 O\n0.362117 0.964809 0.334303 F\n0.100794 0.102954 0.697419 F\n",
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{
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"structure_string": "Sb8 Os2 C12 O12 F44\n1.0\n12.779462 0.000000 0.000000\n0.000000 9.979864 0.000000\n0.000000 6.153963 10.059697\nSb Os C O F\n8 2 12 12 44\ndirect\n0.369004 0.241708 0.773761 Sb\n0.630996 0.758292 0.226239 Sb\n0.299936 0.600401 0.996667 Sb\n0.200064 0.600401 0.496667 Sb\n0.869004 0.758292 0.726239 Sb\n0.130996 0.241708 0.273761 Sb\n0.700064 0.399599 0.003333 Sb\n0.799936 0.399599 0.503333 Sb\n0.000000 0.000000 0.000000 Os\n0.500000 0.000000 0.500000 Os\n0.553475 0.969649 0.673085 C\n0.646937 0.049775 0.426274 C\n0.476943 0.230864 0.426476 C\n0.946525 0.969649 0.173085 C\n0.523057 0.769136 0.573524 C\n0.053475 0.030351 0.826915 C\n0.023057 0.230864 0.926476 C\n0.353063 0.950225 0.573726 C\n0.976943 0.769136 0.073524 C\n0.853063 0.049775 0.926274 C\n0.446525 0.030351 0.326915 C\n0.146937 0.950225 0.073726 C\n0.583477 0.951284 0.770961 O\n0.729204 0.081559 0.383675 O\n0.083477 0.048716 0.729039 O\n0.533591 0.637840 0.617997 O\n0.416523 0.048716 0.229039 O\n0.916523 0.951284 0.270961 O\n0.229204 0.918441 0.116325 O\n0.033591 0.362160 0.882003 O\n0.466409 0.362160 0.382003 O\n0.770796 0.081559 0.883675 O\n0.966409 0.637840 0.117997 O\n0.270796 0.918441 0.616325 O\n0.265582 0.534996 0.389697 F\n0.496200 0.298025 0.675764 F\n0.588325 0.667436 0.127898 F\n0.319006 0.178162 0.655514 F\n0.183858 0.464483 0.136882 F\n0.003800 0.298025 0.175764 F\n0.730465 0.793562 0.652404 F\n0.411291 0.034749 0.901945 F\n0.180994 0.178162 0.155514 F\n0.384802 0.417576 0.080306 F\n0.802463 0.235668 0.059172 F\n0.269535 0.206438 0.347596 F\n0.680994 0.821838 0.344486 F\n0.683858 0.535517 0.363118 F\n0.088709 0.034749 0.401945 F\n0.911291 0.965251 0.598055 F\n0.152635 0.652458 0.620833 F\n0.503800 0.701975 0.324236 F\n0.316142 0.464483 0.636882 F\n0.197537 0.764332 0.940828 F\n0.103397 0.731288 0.359666 F\n0.302463 0.764332 0.440828 F\n0.765582 0.465004 0.110303 F\n0.603397 0.268712 0.140334 F\n0.615198 0.582424 0.919694 F\n0.911675 0.667436 0.627898 F\n0.847365 0.347542 0.379167 F\n0.996200 0.701975 0.824236 F\n0.734418 0.465004 0.610303 F\n0.884802 0.582424 0.419694 F\n0.115198 0.417576 0.580306 F\n0.896603 0.268712 0.640334 F\n0.697537 0.235668 0.559172 F\n0.816142 0.535517 0.863118 F\n0.088325 0.332564 0.372102 F\n0.234418 0.534996 0.889697 F\n0.769535 0.793562 0.152404 F\n0.230465 0.206438 0.847596 F\n0.652635 0.347542 0.879167 F\n0.588709 0.965251 0.098055 F\n0.819006 0.821838 0.844486 F\n0.347365 0.652458 0.120833 F\n0.411675 0.332564 0.872102 F\n0.396603 0.731288 0.859666 F\n",
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"updated_at": "2021-11-28T01:39:43.752000Z",
"spacegroup": 14
},
{
"id": "mp-1195532",
"created_at": "2022-09-04T14:48:30.479564Z",
"structure_string": "Na4 Tm4 B4 Te2 O20\n1.0\n-6.141012 0.000000 1.520702\n-0.017962 0.000000 -6.729989\n0.000000 -9.935263 0.000000\nNa Tm B Te O\n4 4 4 2 20\ndirect\n0.416540 0.332609 0.111070 Na\n0.583460 0.167391 0.611070 Na\n0.583460 0.667391 0.888930 Na\n0.416540 0.832609 0.388930 Na\n0.872743 0.476306 0.334520 Tm\n0.127257 0.023694 0.834520 Tm\n0.127257 0.523694 0.665480 Tm\n0.872743 0.976306 0.165480 Tm\n0.663220 0.126618 0.900047 B\n0.336780 0.373382 0.400047 B\n0.336780 0.873382 0.099953 B\n0.663220 0.626618 0.599953 B\n0.000000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.522386 0.446806 0.329079 O\n0.477614 0.053194 0.829079 O\n0.477614 0.553194 0.670921 O\n0.522386 0.946806 0.170921 O\n0.001192 0.319925 0.152147 O\n0.998808 0.180075 0.652147 O\n0.998808 0.680075 0.847853 O\n0.001192 0.819925 0.347853 O\n0.708450 0.337274 0.936554 O\n0.291550 0.162726 0.436554 O\n0.291550 0.662726 0.063446 O\n0.708450 0.837274 0.563446 O\n0.196331 0.491345 0.437908 O\n0.803669 0.008655 0.937908 O\n0.803669 0.508655 0.562092 O\n0.196331 0.991345 0.062092 O\n0.162738 0.362866 0.882496 O\n0.837262 0.137134 0.382496 O\n0.837262 0.637134 0.117504 O\n0.162738 0.862866 0.617504 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "B-Na-O-Te-Tm",
"density": 5.601854227589242,
"density_atomic": 0.08274815370200483,
"volume": 410.8853005040068,
"volume_molar": 7.277673870147141,
"formula_full": "Na4 Tm4 B4 Te2 O20",
"formula_reduced": "Na2Tm2B2TeO10",
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"energy_uncorrected": -239.02567249,
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"updated_at": "2021-11-28T01:39:43.741000Z",
"spacegroup": 14
},
{
"id": "mp-1234799",
"created_at": "2022-09-04T14:48:23.088082Z",
"structure_string": "Mg1 Fe4 P4 O16\n1.0\n8.112058 -0.032242 0.361041\n-0.049172 8.849789 0.271806\n-1.634654 0.157187 5.033223\nMg Fe P O\n1 4 4 16\ndirect\n0.995290 0.004904 0.492311 Mg\n0.201789 0.510262 0.439338 Fe\n0.304916 0.000519 0.058832 Fe\n0.686634 0.998523 0.935959 Fe\n0.808248 0.493388 0.537665 Fe\n0.191221 0.676642 0.847347 P\n0.287811 0.165610 0.591848 P\n0.708587 0.836570 0.406781 P\n0.816005 0.327725 0.126022 P\n0.040384 0.583365 0.674259 O\n0.141399 0.158340 0.731151 O\n0.150366 0.847911 0.808287 O\n0.221661 0.060713 0.357907 O\n0.336075 0.631400 0.724741 O\n0.225969 0.626634 0.139499 O\n0.327394 0.325743 0.495508 O\n0.446673 0.094973 0.793890 O\n0.544673 0.899473 0.207574 O\n0.682357 0.675652 0.515585 O\n0.786406 0.369645 0.831754 O\n0.671550 0.384782 0.240108 O\n0.773341 0.946152 0.634318 O\n0.844546 0.154814 0.176091 O\n0.851817 0.846585 0.260344 O\n0.971557 0.415388 0.297880 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mg-O-P",
"density": 2.845610467396357,
"density_atomic": 0.06826590880484033,
"volume": 366.2150030327788,
"volume_molar": 8.821593186748883,
"formula_full": "Mg1 Fe4 P4 O16",
"formula_reduced": "MgFe4(PO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -195.80527077,
"energy_per_atom": -7.832210830799999,
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"energy_uncorrected": -175.78927077,
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"updated_at": "2021-11-28T01:39:43.716000Z",
"spacegroup": 1
}
]
}