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{
"id": "mp-1221530",
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"structure_string": "Mn2 Zn8 S10\n1.0\n1.938000 16.782093 0.000000\n-1.938000 16.782093 0.000000\n0.000000 0.004205 6.349264\nMn Zn S\n2 8 10\ndirect\n0.867276 0.867276 0.001375 Mn\n0.266261 0.266261 0.001109 Mn\n0.933579 0.933579 0.499714 Zn\n0.333296 0.333296 0.499380 Zn\n0.733003 0.733003 0.499854 Zn\n0.133308 0.133308 0.499849 Zn\n0.533353 0.533353 0.499822 Zn\n0.466980 0.466980 0.999619 Zn\n0.666307 0.666307 0.999460 Zn\n0.066662 0.066662 0.999353 Zn\n0.934532 0.934533 0.872766 S\n0.333303 0.333303 0.867770 S\n0.731906 0.731906 0.870540 S\n0.133178 0.133178 0.874404 S\n0.533449 0.533449 0.874393 S\n0.466601 0.466601 0.373963 S\n0.866715 0.866715 0.379195 S\n0.266665 0.266665 0.379260 S\n0.666635 0.666635 0.373797 S\n0.066636 0.066636 0.374377 S\n",
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{
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"structure_string": "Mn1 Cr8 Cu3 S16\n1.0\n11.605857 -3.511790 0.000000\n11.605857 3.511790 0.000000\n10.543233 0.000000 5.989059\nMn Cr Cu S\n1 8 3 16\ndirect\n0.062494 0.062494 0.062494 Mn\n0.751800 0.751800 0.751800 Cr\n0.249604 0.249604 0.249604 Cr\n0.003561 0.496664 0.496664 Cr\n0.504008 0.998856 0.998856 Cr\n0.496664 0.003561 0.496664 Cr\n0.998856 0.504008 0.998856 Cr\n0.496664 0.496664 0.003561 Cr\n0.998856 0.998856 0.504008 Cr\n0.562400 0.562400 0.562400 Cu\n0.437567 0.437567 0.437567 Cu\n0.937546 0.937546 0.937546 Cu\n0.129880 0.129880 0.129880 S\n0.629284 0.629284 0.629284 S\n0.399492 0.860356 0.860356 S\n0.895225 0.362717 0.362717 S\n0.860356 0.399492 0.860356 S\n0.362717 0.895225 0.362717 S\n0.860356 0.860356 0.399492 S\n0.362717 0.362717 0.895225 S\n0.370764 0.370764 0.370764 S\n0.871078 0.871078 0.871078 S\n0.105217 0.637154 0.637154 S\n0.604778 0.136905 0.136905 S\n0.637154 0.105217 0.637154 S\n0.136905 0.604778 0.136905 S\n0.637154 0.637154 0.105217 S\n0.136905 0.136905 0.604778 S\n",
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"formula_full": "Mn1 Cr8 Cu3 S16",
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"spacegroup": 160
},
{
"id": "mp-1222782",
"created_at": "2022-09-04T14:43:57.049450Z",
"structure_string": "La1 Pa1 O4\n1.0\n3.879373 0.000000 0.000000\n0.000000 3.879373 0.000000\n0.000000 0.000000 5.652703\nLa Pa O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Pa\n0.500000 0.000000 0.727501 O\n0.000000 0.500000 0.272499 O\n0.500000 0.000000 0.272499 O\n0.000000 0.500000 0.727501 O\n",
"nsites": 6,
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"formula_full": "La1 Pa1 O4",
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"spacegroup": 123
},
{
"id": "mp-1229091",
"created_at": "2022-09-04T14:43:57.050885Z",
"structure_string": "Fe4 P4 H12 C4 O26\n1.0\n-4.704111 0.000000 1.560955\n0.066371 0.000000 -7.488963\n0.000000 -17.856865 0.000000\nFe P H C O\n4 4 12 4 26\ndirect\n0.922079 0.935496 0.153038 Fe\n0.077921 0.564504 0.653038 Fe\n0.078551 0.064411 0.847345 Fe\n0.921449 0.435589 0.347345 Fe\n0.281780 0.644110 0.188872 P\n0.718220 0.855890 0.688872 P\n0.718605 0.357007 0.811991 P\n0.281395 0.142993 0.311991 P\n0.687396 0.192970 0.201657 H\n0.312604 0.307030 0.701657 H\n0.297937 0.801923 0.800371 H\n0.702063 0.698077 0.300371 H\n0.640798 0.181468 0.113158 H\n0.359202 0.318532 0.613158 H\n0.408470 0.845736 0.883553 H\n0.591530 0.654264 0.383553 H\n0.305368 0.499317 0.142049 H\n0.694632 0.000683 0.642049 H\n0.691675 0.500338 0.859006 H\n0.308325 0.999662 0.359006 H\n0.149837 0.072043 0.007197 C\n0.850163 0.427957 0.507197 C\n0.847602 0.929526 0.993573 C\n0.152398 0.570474 0.493573 C\n0.138774 0.051240 0.239614 O\n0.861226 0.448760 0.739614 O\n0.862508 0.945397 0.761622 O\n0.137492 0.554603 0.261622 O\n0.764657 0.164328 0.153524 O\n0.235343 0.335672 0.653524 O\n0.244150 0.836076 0.850616 O\n0.755850 0.663924 0.350616 O\n0.707600 0.854889 0.050742 O\n0.292400 0.645111 0.550742 O\n0.291879 0.146360 0.949962 O\n0.708121 0.353640 0.449962 O\n0.228389 0.102080 0.074608 O\n0.771611 0.397920 0.574608 O\n0.767294 0.902401 0.925885 O\n0.232706 0.597599 0.425885 O\n0.587554 0.772682 0.209062 O\n0.412446 0.727318 0.709062 O\n0.414148 0.225862 0.791670 O\n0.585852 0.274138 0.291670 O\n0.106494 0.741565 0.143911 O\n0.893506 0.758435 0.643911 O\n0.895121 0.259552 0.856699 O\n0.104879 0.240448 0.356699 O\n0.758039 0.384623 0.017975 O\n0.241961 0.115377 0.517975 O\n",
"nsites": 50,
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"elements": [
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],
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"density_atomic": 0.0797158368816822,
"volume": 627.2279380847777,
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"formula_full": "Fe4 P4 H12 C4 O26",
"formula_reduced": "Fe2P2H6C2O13",
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{
"id": "mp-774812",
"created_at": "2022-09-04T14:43:57.060807Z",
"structure_string": "Na16 Mn4 O12\n1.0\n-2.749356 5.280558 7.909262\n2.749356 -5.280558 7.909262\n2.749356 5.280558 -7.909262\nNa Mn O\n16 4 12\ndirect\n0.462053 0.883373 0.506513 Na\n0.527356 0.777356 0.750000 Na\n0.962053 0.455540 0.578680 Na\n0.750000 0.348281 0.598281 Na\n0.250000 0.151719 0.901719 Na\n0.376859 0.383373 0.921320 Na\n0.123141 0.044460 0.006513 Na\n0.027356 0.277356 0.750000 Na\n0.972644 0.722644 0.250000 Na\n0.876859 0.955540 0.993487 Na\n0.623141 0.616627 0.078680 Na\n0.750000 0.848281 0.098281 Na\n0.250000 0.651719 0.401719 Na\n0.037947 0.544460 0.421320 Na\n0.472644 0.222644 0.250000 Na\n0.537947 0.116627 0.493487 Na\n0.828488 0.078488 0.750000 Mn\n0.328488 0.578488 0.750000 Mn\n0.671512 0.421512 0.250000 Mn\n0.171512 0.921512 0.250000 Mn\n0.858294 0.750000 0.608294 O\n0.288123 0.830729 0.789156 O\n0.211877 0.001033 0.542606 O\n0.641706 0.250000 0.891706 O\n0.541573 0.498967 0.710844 O\n0.958427 0.669271 0.957394 O\n0.458427 0.501033 0.289156 O\n0.041573 0.330729 0.042606 O\n0.358294 0.750000 0.108294 O\n0.711877 0.169271 0.210844 O\n0.788123 0.998967 0.457394 O\n0.141706 0.250000 0.391706 O\n",
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"density": 2.8184073028157863,
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{
"id": "mp-1093601",
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"structure_string": "Li1 Ca2 Zn1\n1.0\n-6.213066 6.668243 8.793188\n6.213066 -6.668243 8.793188\n6.213066 6.668243 -8.793188\nLi Ca Zn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.744963 0.000000 0.744963 Ca\n0.255037 0.000000 0.255037 Ca\n0.500000 0.000000 0.500000 Zn\n",
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{
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"structure_string": "La6 B6 N12\n1.0\n6.648846 0.000000 0.000000\n-3.062545 6.238179 0.000000\n-0.079786 -2.427257 7.434360\nLa B N\n6 6 12\ndirect\n0.538415 0.785219 0.062192 La\n0.461585 0.214781 0.937808 La\n0.468471 0.217653 0.421816 La\n0.531529 0.782347 0.578184 La\n0.942104 0.665740 0.298372 La\n0.057896 0.334260 0.701628 La\n0.898310 0.210249 0.327790 B\n0.101710 0.777426 0.985653 B\n0.898290 0.222574 0.014347 B\n0.101690 0.789751 0.672210 B\n0.266351 0.418699 0.225428 B\n0.733649 0.581301 0.774572 B\n0.146824 0.358418 0.043117 N\n0.853176 0.641582 0.956883 N\n0.227486 0.782654 0.828035 N\n0.765243 0.053603 0.421424 N\n0.234757 0.946397 0.578576 N\n0.772514 0.217346 0.171965 N\n0.486357 0.482412 0.748645 N\n0.513643 0.517588 0.251355 N\n0.760600 0.090393 0.839908 N\n0.239400 0.909607 0.160092 N\n0.144893 0.367025 0.378557 N\n0.855107 0.632975 0.621443 N\n",
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{
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{
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"structure_string": "Ba2 Ga2 H10\n1.0\n4.611658 0.000000 0.000000\n0.000000 5.024557 0.000000\n0.000000 0.025949 8.598595\nBa Ga H\n2 2 10\ndirect\n0.758243 0.754192 0.339949 Ba\n0.258243 0.245808 0.660051 Ba\n0.170822 0.255985 0.144144 Ga\n0.670822 0.744015 0.855856 Ga\n0.822135 0.255858 0.157770 H\n0.322135 0.744142 0.842230 H\n0.271870 0.008623 0.250124 H\n0.771870 0.991377 0.749876 H\n0.271575 0.522729 0.231791 H\n0.771575 0.477271 0.768209 H\n0.295645 0.239271 0.974026 H\n0.795645 0.760729 0.025974 H\n0.761219 0.253496 0.482858 H\n0.261219 0.746504 0.517142 H\n",
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{
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"structure_string": "Rb3 Na1\n1.0\n6.670897 0.000000 0.000000\n0.000000 6.670897 0.000000\n0.000000 0.000000 6.670897\nRb Na\n3 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Na\n",
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},
{
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],
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"formula_full": "Nd1 Ni2 P2",
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{
"id": "mp-766038",
"created_at": "2022-09-04T14:43:54.851477Z",
"structure_string": "Li16 V8 Si8 O40\n1.0\n5.068464 0.000000 0.000000\n0.000000 12.694509 0.000000\n0.000000 6.220954 11.537770\nLi V Si O\n16 8 8 40\ndirect\n0.724278 0.847577 0.328481 Li\n0.772048 0.345639 0.086040 Li\n0.206756 0.176439 0.173858 Li\n0.721330 0.570611 0.584127 Li\n0.221330 0.929389 0.415873 Li\n0.706756 0.323561 0.826142 Li\n0.775722 0.347577 0.328481 Li\n0.727952 0.845639 0.086040 Li\n0.272048 0.154361 0.913960 Li\n0.224278 0.652423 0.671519 Li\n0.293244 0.676439 0.173858 Li\n0.778670 0.070611 0.584127 Li\n0.278670 0.429389 0.415873 Li\n0.793244 0.823561 0.826142 Li\n0.227952 0.654361 0.913960 Li\n0.275722 0.152423 0.671519 Li\n0.736131 0.129441 0.062139 V\n0.267510 0.691836 0.437399 V\n0.763869 0.629441 0.062139 V\n0.767510 0.808164 0.562601 V\n0.232490 0.191836 0.437399 V\n0.236131 0.370559 0.937861 V\n0.732490 0.308164 0.562601 V\n0.263869 0.870559 0.937861 V\n0.223861 0.933839 0.161579 Si\n0.218999 0.408491 0.661412 Si\n0.276139 0.433839 0.161579 Si\n0.718999 0.091509 0.338588 Si\n0.281001 0.908491 0.661412 Si\n0.723861 0.566161 0.838421 Si\n0.781001 0.591509 0.338588 Si\n0.776139 0.066161 0.838421 Si\n0.903837 0.962108 0.135870 O\n0.025204 0.215271 0.001250 O\n0.394219 0.058126 0.119667 O\n0.611596 0.663682 0.392422 O\n0.279249 0.856730 0.300772 O\n0.163456 0.361474 0.094745 O\n0.796608 0.154537 0.200911 O\n0.898336 0.397665 0.642423 O\n0.975681 0.725793 0.488439 O\n0.596163 0.462108 0.135870 O\n0.474796 0.715271 0.001250 O\n0.317784 0.548123 0.597822 O\n0.817784 0.951877 0.402178 O\n0.105781 0.558126 0.119667 O\n0.475681 0.774207 0.511561 O\n0.398336 0.102335 0.357577 O\n0.888404 0.163682 0.392422 O\n0.220751 0.356730 0.300772 O\n0.296608 0.345463 0.799089 O\n0.663456 0.138526 0.905255 O\n0.336544 0.861474 0.094745 O\n0.703392 0.654537 0.200911 O\n0.779249 0.643270 0.699228 O\n0.111596 0.836318 0.607578 O\n0.601664 0.897665 0.642423 O\n0.524319 0.225793 0.488439 O\n0.894219 0.441874 0.880333 O\n0.182216 0.048123 0.597822 O\n0.682216 0.451877 0.402178 O\n0.525204 0.284729 0.998750 O\n0.403837 0.537892 0.864130 O\n0.024319 0.274207 0.511561 O\n0.101664 0.602335 0.357577 O\n0.203392 0.845463 0.799089 O\n0.836544 0.638526 0.905255 O\n0.720751 0.143270 0.699228 O\n0.388404 0.336318 0.607578 O\n0.605781 0.941874 0.880333 O\n0.974796 0.784729 0.998750 O\n0.096163 0.037892 0.864130 O\n",
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],
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"volume": 742.3592960066338,
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"formula_full": "Li16 V8 Si8 O40",
"formula_reduced": "Li2VSiO5",
"formula_anonymous": "ABC2D5",
"energy": -539.9431608,
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"energy_uncorrected": -498.8631608,
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"updated_at": "2021-11-28T01:36:08.614000Z",
"spacegroup": 14
}
]
}