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{
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{
"id": "mp-1094565",
"created_at": "2022-09-04T14:48:24.741999Z",
"structure_string": "Mg2 Sb2\n1.0\n1.600830 5.745021 0.000000\n-1.600830 5.745021 0.000000\n0.000000 0.596031 5.413865\nMg Sb\n2 2\ndirect\n0.621851 0.621851 0.710765 Mg\n0.378149 0.378149 0.289235 Mg\n0.877962 0.877962 0.781059 Sb\n0.122038 0.122038 0.218941 Sb\n",
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{
"id": "mp-1379095",
"created_at": "2022-09-04T14:48:26.648912Z",
"structure_string": "Li2 Sn4 P6 O24\n1.0\n8.525511 0.000000 0.000000\n-4.258004 7.417876 0.000000\n-0.000254 -4.870486 7.717268\nLi Sn P O\n2 4 6 24\ndirect\n0.282558 0.243926 0.628176 Li\n0.717442 0.756074 0.371824 Li\n0.849875 0.142072 0.567477 Sn\n0.656702 0.351896 0.956405 Sn\n0.343298 0.648104 0.043595 Sn\n0.150125 0.857928 0.432523 Sn\n0.250483 0.458260 0.754468 P\n0.954736 0.749960 0.747498 P\n0.540979 0.040605 0.752632 P\n0.459021 0.959395 0.247368 P\n0.045264 0.250040 0.252502 P\n0.749517 0.541740 0.245532 P\n0.791411 0.382580 0.414186 O\n0.619013 0.980139 0.418925 O\n0.034490 0.205668 0.435003 O\n0.778330 0.536917 0.094770 O\n0.473860 0.148961 0.099473 O\n0.846583 0.213950 0.118476 O\n0.452563 0.473372 0.788072 O\n0.117954 0.263395 0.721221 O\n0.871127 0.883391 0.729896 O\n0.820681 0.541386 0.794911 O\n0.515155 0.186091 0.790074 O\n0.262214 0.873839 0.270284 O\n0.737786 0.126161 0.729716 O\n0.484845 0.813909 0.209926 O\n0.179319 0.458614 0.205089 O\n0.128873 0.116609 0.270104 O\n0.882046 0.736605 0.278779 O\n0.547437 0.526628 0.211928 O\n0.153417 0.786050 0.881524 O\n0.526140 0.851039 0.900527 O\n0.221670 0.463083 0.905230 O\n0.965510 0.794332 0.564997 O\n0.380987 0.019861 0.581075 O\n0.208589 0.617420 0.585814 O\n",
"nsites": 36,
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"elements": [
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"chemical_system": "Li-O-P-Sn",
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"density_atomic": 0.07376306090009174,
"volume": 488.04916120224647,
"volume_molar": 8.164168740444053,
"formula_full": "Li2 Sn4 P6 O24",
"formula_reduced": "LiSn2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -109.13148654,
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"band_gap": 0.0,
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"spacegroup": 2
},
{
"id": "mp-1200251",
"created_at": "2022-09-04T14:48:27.790389Z",
"structure_string": "Cu8 P4 H4 O20\n1.0\n-0.006993 0.000000 5.945762\n8.121698 0.000000 -0.009723\n0.000000 8.518928 0.000000\nCu P H O\n8 4 4 20\ndirect\n0.251382 0.500167 0.002856 Cu\n0.751382 0.000167 0.497144 Cu\n0.748618 0.499833 0.997144 Cu\n0.248618 0.999833 0.502856 Cu\n0.988001 0.861517 0.874006 Cu\n0.488001 0.361517 0.625994 Cu\n0.011999 0.138483 0.125994 Cu\n0.511999 0.638483 0.374006 Cu\n0.494520 0.731513 0.751510 P\n0.994520 0.231513 0.748490 P\n0.505480 0.268487 0.248490 P\n0.005480 0.768487 0.251510 P\n0.010790 0.579887 0.793252 H\n0.510790 0.079887 0.706748 H\n0.989210 0.420113 0.206748 H\n0.489210 0.920113 0.293252 H\n0.499268 0.633123 0.910931 O\n0.999268 0.133123 0.589069 O\n0.500732 0.366877 0.089069 O\n0.000732 0.866877 0.410931 O\n0.292469 0.849542 0.747528 O\n0.792469 0.349542 0.752472 O\n0.707531 0.150458 0.252472 O\n0.207531 0.650458 0.247528 O\n0.471688 0.601860 0.616412 O\n0.971688 0.101860 0.883588 O\n0.528312 0.398140 0.383588 O\n0.028312 0.898140 0.116412 O\n0.003715 0.625353 0.900418 O\n0.503715 0.125353 0.599582 O\n0.996285 0.374647 0.099582 O\n0.496285 0.874647 0.400418 O\n0.715040 0.830733 0.732521 O\n0.215040 0.330733 0.767479 O\n0.284960 0.169267 0.267479 O\n0.784960 0.669267 0.232521 O\n",
"nsites": 36,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "Cu-H-O-P",
"density": 3.8600839670234164,
"density_atomic": 0.08751123382145241,
"volume": 411.3757563223271,
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"formula_full": "Cu8 P4 H4 O20",
"formula_reduced": "Cu2PHO5",
"formula_anonymous": "ABC2D5",
"energy": -226.61516167,
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"updated_at": "2021-11-28T01:39:45.789000Z",
"spacegroup": 14
},
{
"id": "mp-1226343",
"created_at": "2022-09-04T14:48:29.386132Z",
"structure_string": "Cr1 Fe11 Si4\n1.0\n12.982283 -1.974662 0.000000\n12.982283 1.974662 0.000000\n12.681928 0.000000 3.407001\nCr Fe Si\n1 11 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.562763 0.562763 0.562763 Fe\n0.812397 0.812397 0.812397 Fe\n0.061485 0.061485 0.061485 Fe\n0.313329 0.313329 0.313329 Fe\n0.187603 0.187603 0.187603 Fe\n0.437237 0.437237 0.437237 Fe\n0.686671 0.686671 0.686671 Fe\n0.938515 0.938515 0.938515 Fe\n0.249458 0.249458 0.249458 Fe\n0.500000 0.500000 0.500000 Fe\n0.750542 0.750542 0.750542 Fe\n0.874894 0.874894 0.874894 Si\n0.125106 0.125106 0.125106 Si\n0.375302 0.375302 0.375302 Si\n0.624698 0.624698 0.624698 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"Si"
],
"chemical_system": "Cr-Fe-Si",
"density": 7.401774701878982,
"density_atomic": 0.09159544672616929,
"volume": 174.68117217478147,
"volume_molar": 6.5747162934895576,
"formula_full": "Cr1 Fe11 Si4",
"formula_reduced": "CrFe11Si4",
"formula_anonymous": "AB4C11",
"energy": -129.02661698,
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"updated_at": "2021-11-28T01:39:45.817000Z",
"spacegroup": 166
},
{
"id": "mp-1078291",
"created_at": "2022-09-04T14:48:29.860240Z",
"structure_string": "La2 Co4 As2 N2\n1.0\n1.885143 -5.531313 0.000000\n1.885143 5.531313 0.000000\n0.000000 0.000000 6.957496\nLa Co As N\n2 4 2 2\ndirect\n0.543305 0.456695 0.250000 La\n0.456695 0.543305 0.750000 La\n0.836320 0.163680 0.447331 Co\n0.163680 0.836320 0.552669 Co\n0.836320 0.163680 0.052669 Co\n0.163680 0.836320 0.947331 Co\n0.269835 0.730165 0.250000 As\n0.730165 0.269835 0.750000 As\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 10,
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"elements": [
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"N"
],
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"density": 7.912672270642784,
"density_atomic": 0.06891987874409271,
"volume": 145.09601848156362,
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"formula_full": "La2 Co4 As2 N2",
"formula_reduced": "LaCo2AsN",
"formula_anonymous": "ABCD2",
"energy": -72.30769199999999,
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},
{
"id": "mp-1110968",
"created_at": "2022-09-04T14:48:25.933151Z",
"structure_string": "Cs2 Na1 Mo1 F6\n1.0\n6.379270 0.000007 0.000005\n3.189642 5.524607 0.000005\n3.189642 1.841540 5.208646\nCs Na Mo F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.232094 0.767907 0.232094 F\n0.767906 0.767906 0.232093 F\n0.767906 0.232093 0.767906 F\n0.767907 0.232094 0.232094 F\n0.232093 0.767906 0.767907 F\n0.232094 0.232094 0.767907 F\n",
"nsites": 10,
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"elements": [
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"Mo",
"F"
],
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"density": 4.511478368883013,
"density_atomic": 0.054475765002524525,
"volume": 183.56786728073627,
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"formula_full": "Cs2 Na1 Mo1 F6",
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"energy": -55.199752720000006,
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"spacegroup": 225
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{
"id": "mp-531661",
"created_at": "2022-09-04T14:48:30.160098Z",
"structure_string": "Nd10 Ti12 O39\n1.0\n-7.273009 0.000000 0.000000\n-0.192872 -10.289461 0.000000\n3.623792 4.948810 10.926779\nNd Ti O\n10 12 39\ndirect\n0.638428 0.174325 0.829392 Nd\n0.835556 0.834577 0.680697 Nd\n0.005333 0.492243 0.509085 Nd\n0.347064 0.829549 0.687196 Nd\n0.159488 0.157263 0.323832 Nd\n0.494180 0.985785 0.493360 Nd\n0.354746 0.830685 0.149032 Nd\n0.667903 0.167576 0.335663 Nd\n0.818327 0.352185 0.170971 Nd\n0.024560 0.506674 0.979508 Nd\n0.985360 0.999734 0.995922 Ti\n0.495982 0.006769 0.005137 Ti\n0.332428 0.335290 0.667502 Ti\n0.493381 0.504487 0.500025 Ti\n0.658259 0.660188 0.838403 Ti\n0.824691 0.336314 0.665885 Ti\n0.675286 0.666913 0.336352 Ti\n0.165888 0.169623 0.840451 Ti\n0.843488 0.829168 0.167713 Ti\n0.002484 0.003814 0.505631 Ti\n0.166882 0.673484 0.330406 Ti\n0.321866 0.336007 0.166484 Ti\n0.327020 0.256152 0.783065 O\n0.776837 0.667136 0.000723 O\n0.752546 0.105367 0.002022 O\n0.875752 0.820995 0.871676 O\n0.850626 0.521457 0.794658 O\n0.710500 0.610937 0.483127 O\n0.931954 0.285798 0.818248 O\n0.071751 0.386400 0.652665 O\n0.260594 0.947007 0.012604 O\n0.086012 0.983075 0.662569 O\n0.382673 0.058418 0.866295 O\n0.016880 0.945501 0.131289 O\n0.215778 0.130093 0.524840 O\n0.176384 0.852207 0.454470 O\n0.274289 0.614452 0.480592 O\n0.461379 0.514100 0.784772 O\n0.497689 0.815922 0.873101 O\n0.585111 0.661863 0.669432 O\n0.416143 0.023343 0.317640 O\n0.579315 0.955887 0.676768 O\n0.420579 0.731693 0.338120 O\n0.579914 0.245052 0.661874 O\n0.414219 0.349419 0.336599 O\n0.520983 0.197276 0.138992 O\n0.709972 0.385129 0.531673 O\n0.551896 0.479367 0.215509 O\n0.979608 0.055272 0.860239 O\n0.626203 0.940117 0.128763 O\n0.777511 0.857936 0.471857 O\n0.813133 0.135545 0.532219 O\n0.915927 0.994247 0.330418 O\n0.914029 0.304597 0.335011 O\n0.922049 0.591805 0.332064 O\n0.078002 0.729981 0.192555 O\n0.313602 0.387967 0.529483 O\n0.118391 0.200485 0.141395 O\n0.118377 0.472196 0.176156 O\n0.250665 0.318167 0.996385 O\n0.664128 0.739987 0.211482 O\n",
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"volume": 817.7092484295108,
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"formula_full": "Nd10 Ti12 O39",
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"energy": -552.06851207,
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{
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"created_at": "2022-09-04T14:48:26.191069Z",
"structure_string": "Nb4 P4 Ru4\n1.0\n3.758887 0.000000 0.000000\n0.000000 6.363436 0.000000\n0.000000 0.000000 7.209499\nNb P Ru\n4 4 4\ndirect\n0.250000 0.023852 0.826893 Nb\n0.250000 0.523852 0.673107 Nb\n0.750000 0.976148 0.173107 Nb\n0.750000 0.476148 0.326893 Nb\n0.250000 0.268249 0.122526 P\n0.250000 0.768249 0.377474 P\n0.750000 0.731751 0.877474 P\n0.750000 0.231751 0.622526 P\n0.250000 0.144567 0.436875 Ru\n0.250000 0.644567 0.063125 Ru\n0.750000 0.855433 0.563125 Ru\n0.750000 0.355433 0.936875 Ru\n",
"nsites": 12,
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"elements": [
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],
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"density": 8.664416561999223,
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"volume": 172.44715609196302,
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"formula_full": "Nb4 P4 Ru4",
"formula_reduced": "NbPRu",
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"energy": -109.21590631,
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{
"id": "mp-1110721",
"created_at": "2022-09-04T14:48:28.816707Z",
"structure_string": "Rb2 Nd1 Cu1 Br6\n1.0\n0.000000 5.577750 5.577750\n5.577750 0.000000 5.577750\n5.577750 5.577750 0.000000\nRb Nd Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Cu\n0.758630 0.241370 0.241370 Br\n0.241370 0.241370 0.758630 Br\n0.241370 0.758630 0.758630 Br\n0.241370 0.758630 0.241370 Br\n0.758630 0.241370 0.758630 Br\n0.758630 0.758630 0.241370 Br\n",
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"formula_full": "Rb2 Nd1 Cu1 Br6",
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{
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{
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}