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{
"id": "mp-1030534",
"created_at": "2022-09-04T14:43:05.764159Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n1.699016 -2.942782 0.000000\n1.699016 2.942782 0.000000\n0.000000 0.000000 40.802679\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333333 0.666667 0.705663 Te\n0.666667 0.333333 0.421897 Te\n0.666667 0.333333 0.513714 Te\n0.333333 0.666667 0.613324 Te\n0.333333 0.666667 0.093829 Mo\n0.333333 0.666667 0.467805 Mo\n0.666667 0.333333 0.281776 W\n0.666667 0.333333 0.659498 W\n0.666667 0.333333 0.053415 Se\n0.666667 0.333333 0.134226 Se\n0.333333 0.666667 0.318724 S\n0.333333 0.666667 0.244877 S\n",
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{
"id": "mp-1026579",
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"structure_string": "Mg14 Ga1 Sn1\n1.0\n6.325608 0.000000 0.000000\n-3.162804 5.478137 -0.000000\n0.000000 0.000000 10.382032\nMg Ga Sn\n14 1 1\ndirect\n0.166358 0.833178 0.125000 Mg\n0.166797 0.833398 0.625000 Mg\n0.666822 0.333642 0.125000 Mg\n0.666602 0.333203 0.625000 Mg\n0.666822 0.833178 0.125000 Mg\n0.666602 0.833398 0.625000 Mg\n0.333516 0.166484 0.376893 Mg\n0.333516 0.166484 0.873107 Mg\n0.333516 0.667034 0.376893 Mg\n0.333516 0.667034 0.873107 Mg\n0.832966 0.166484 0.376893 Mg\n0.832966 0.166484 0.873107 Mg\n0.833333 0.666667 0.375333 Mg\n0.833333 0.666667 0.874667 Mg\n0.166667 0.333333 0.625000 Ga\n0.166667 0.333333 0.125000 Sn\n",
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"elements": [
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"formula_full": "Mg14 Ga1 Sn1",
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},
{
"id": "mp-1096272",
"created_at": "2022-09-04T14:43:05.666707Z",
"structure_string": "Mn1 Nb2 Ru1\n1.0\n-4.409186 4.906720 6.672374\n4.409186 -4.906720 6.672374\n4.409186 4.906720 -6.672374\nMn Nb Ru\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.247186 0.247186 Nb\n0.000000 0.752814 0.752814 Nb\n0.000000 0.500000 0.500000 Ru\n",
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"volume": 577.4176678984353,
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"formula_full": "Mn1 Nb2 Ru1",
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"updated_at": "2021-11-28T01:35:59.771000Z",
"spacegroup": 71
},
{
"id": "mp-1333562",
"created_at": "2022-09-04T14:43:05.671638Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.680099 0.000000 0.000000\n-4.181333 7.662872 0.000000\n-0.001009 -4.754253 14.279358\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.306836 0.574305 0.677329 Li\n0.184102 0.842946 0.446458 Li\n0.682536 0.339234 0.948496 Li\n0.168893 0.939684 0.807997 Li\n0.210252 0.149242 0.173051 Li\n0.710881 0.649817 0.672541 Li\n0.263518 0.420457 0.369476 Li\n0.760359 0.920830 0.867303 Li\n0.799429 0.068401 0.181616 Li\n0.671422 0.437043 0.315336 Li\n0.363456 0.803552 0.019513 Li\n0.865801 0.303439 0.519808 Li\n0.785700 0.716459 0.425562 Mn\n0.531725 0.962213 0.679548 Mn\n0.285146 0.216373 0.927443 V\n0.032758 0.463913 0.179037 V\n0.474100 0.038546 0.321005 V\n0.218392 0.283063 0.576620 V\n0.972057 0.539743 0.820605 V\n0.717006 0.783641 0.075938 V\n0.014340 0.779053 0.264787 P\n0.516213 0.281798 0.765276 P\n0.023019 0.772587 0.975785 P\n0.098365 0.835640 0.624009 P\n0.404130 0.669479 0.874302 P\n0.477049 0.719908 0.521051 P\n0.520284 0.263257 0.477901 P\n0.598104 0.335550 0.124947 P\n0.904843 0.171410 0.375010 P\n0.974502 0.224443 0.023974 P\n0.486621 0.722743 0.236985 P\n0.986995 0.224305 0.737619 P\n0.020344 0.398868 0.760401 O\n0.464632 0.226061 0.864764 O\n0.402609 0.369088 0.690443 O\n0.009416 0.793899 0.525644 O\n0.296511 0.550626 0.525800 O\n0.359106 0.477193 0.877584 O\n0.235003 0.700418 0.853491 O\n0.264583 0.797373 0.647823 O\n0.205452 0.930122 0.274217 O\n0.707872 0.434029 0.773089 O\n0.206863 0.938133 0.964400 O\n0.154109 0.028134 0.630903 O\n0.107703 0.142634 0.809960 O\n0.010604 0.237347 0.467458 O\n0.121002 0.189654 0.006414 O\n0.430799 0.861065 0.444463 O\n0.512627 0.741111 0.964953 O\n0.029270 0.291669 0.299916 O\n0.049445 0.280036 0.122002 O\n0.624857 0.686042 0.503029 O\n0.927118 0.363848 0.946582 O\n0.032396 0.278000 0.637069 O\n0.526004 0.783470 0.796632 O\n0.547938 0.769713 0.619558 O\n0.523346 0.898074 0.260150 O\n0.493706 0.113662 0.743344 O\n0.436647 0.190998 0.385348 O\n0.946044 0.704783 0.882244 O\n0.958717 0.715337 0.364488 O\n0.469425 0.216652 0.197872 O\n0.070558 0.638541 0.057622 O\n0.382125 0.312663 0.493095 O\n0.968654 0.718357 0.696410 O\n0.567449 0.128555 0.560746 O\n0.881744 0.817912 0.990977 O\n0.900136 0.865306 0.190733 O\n0.506101 0.290415 0.027828 O\n0.795894 0.054186 0.031878 O\n0.860374 0.982233 0.373304 O\n0.294915 0.579011 0.240341 O\n0.796246 0.076909 0.742091 O\n0.735549 0.203842 0.354312 O\n0.765987 0.301268 0.147275 O\n0.703733 0.424761 0.464000 O\n0.651103 0.528271 0.129778 O\n0.604595 0.636986 0.308771 O\n0.530373 0.776879 0.135834 O\n0.994482 0.613968 0.239633 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8645972452271447,
"density_atomic": 0.08422966148587642,
"volume": 949.7841804031749,
"volume_molar": 7.149667532511441,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -507.54948237,
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"updated_at": "2021-11-28T01:35:53.769000Z",
"spacegroup": 1
},
{
"id": "mp-979283",
"created_at": "2022-09-04T14:43:05.684148Z",
"structure_string": "V3 Cu1\n1.0\n0.000000 2.964576 2.964576\n2.964576 0.000000 2.964576\n2.964576 2.964576 0.000000\nV Cu\n3 1\ndirect\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.894922439979604,
"density_atomic": 0.07676128395911459,
"volume": 52.10960257166259,
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"formula_full": "V3 Cu1",
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"updated_at": "2021-11-28T01:35:55.672000Z",
"spacegroup": 225
},
{
"id": "mp-1223574",
"created_at": "2022-09-04T14:43:05.691292Z",
"structure_string": "K1 Fe1 Sn3 O8\n1.0\n1.604608 7.424233 0.000000\n-1.604608 7.424233 0.000000\n0.000000 7.418342 7.522758\nK Fe Sn O\n1 1 3 8\ndirect\n0.499088 0.499088 0.998105 K\n0.349422 0.349422 0.814634 Fe\n0.657649 0.657649 0.169730 Sn\n0.159735 0.159735 0.492130 Sn\n0.836150 0.836150 0.520398 Sn\n0.151764 0.151764 0.046531 O\n0.849105 0.849105 0.946213 O\n0.200790 0.200790 0.648886 O\n0.796477 0.796477 0.360369 O\n0.538850 0.538850 0.627062 O\n0.460196 0.460196 0.373113 O\n0.165325 0.165325 0.292050 O\n0.835450 0.835450 0.710779 O\n",
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],
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"volume": 179.23698634948636,
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"formula_full": "K1 Fe1 Sn3 O8",
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{
"id": "mp-1019740",
"created_at": "2022-09-04T14:43:05.971236Z",
"structure_string": "Ga1 B3 N4\n1.0\n3.873710 0.000000 0.000000\n0.000000 3.873710 0.000000\n0.000000 0.000000 3.873710\nGa B N\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 B\n0.500000 0.000000 0.500000 B\n0.000000 0.500000 0.500000 B\n0.727476 0.727476 0.272524 N\n0.727476 0.272524 0.727476 N\n0.272524 0.727476 0.727476 N\n0.272524 0.272524 0.272524 N\n",
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{
"id": "mp-1211025",
"created_at": "2022-09-04T14:43:05.648095Z",
"structure_string": "Na6 Fe6 B6 P12 O66\n1.0\n4.694801 -8.131633 0.000000\n4.694801 8.131633 0.000000\n0.000000 0.000000 15.918831\nNa Fe B P O\n6 6 6 12 66\ndirect\n0.192732 0.385465 0.250000 Na\n0.614535 0.807268 0.583333 Na\n0.807268 0.614535 0.750000 Na\n0.385465 0.192732 0.083333 Na\n0.192732 0.807268 0.916667 Na\n0.807268 0.192732 0.416667 Na\n0.551607 0.103214 0.250000 Fe\n0.896786 0.448393 0.583333 Fe\n0.448393 0.896786 0.750000 Fe\n0.103214 0.551607 0.083333 Fe\n0.551607 0.448393 0.916667 Fe\n0.448393 0.551607 0.416667 Fe\n0.844269 0.688538 0.250000 B\n0.311462 0.155731 0.583333 B\n0.155731 0.311462 0.750000 B\n0.688538 0.844269 0.083333 B\n0.844269 0.155731 0.916667 B\n0.155731 0.844269 0.416667 B\n0.391087 0.170979 0.415523 P\n0.829021 0.220108 0.748856 P\n0.608913 0.829021 0.915523 P\n0.170979 0.391087 0.917811 P\n0.779892 0.608913 0.082189 P\n0.170979 0.779892 0.248856 P\n0.220108 0.829021 0.584477 P\n0.829021 0.608913 0.417811 P\n0.220108 0.391087 0.582189 P\n0.779892 0.170979 0.084477 P\n0.608913 0.779892 0.251144 P\n0.391087 0.220108 0.751144 P\n0.421925 0.181770 0.511804 O\n0.818230 0.240155 0.845138 O\n0.578075 0.818230 0.011804 O\n0.181770 0.421925 0.821529 O\n0.759845 0.578075 0.178471 O\n0.181770 0.759845 0.345138 O\n0.240155 0.818230 0.488196 O\n0.818230 0.578075 0.321529 O\n0.240155 0.421925 0.678471 O\n0.759845 0.181770 0.988196 O\n0.578075 0.759845 0.154862 O\n0.421925 0.240155 0.654862 O\n0.143538 0.000000 0.000000 O\n0.000000 0.143538 0.333333 O\n0.856462 0.000000 0.500000 O\n0.856462 0.856462 0.666667 O\n0.000000 0.856462 0.833333 O\n0.143538 0.143538 0.166667 O\n0.621029 0.145960 0.126795 O\n0.854040 0.475069 0.460128 O\n0.378971 0.854040 0.626795 O\n0.145960 0.621029 0.206539 O\n0.524931 0.378971 0.793461 O\n0.145960 0.524931 0.960128 O\n0.475069 0.854040 0.873205 O\n0.854040 0.378971 0.706539 O\n0.475069 0.621029 0.293461 O\n0.524931 0.145960 0.373205 O\n0.378971 0.524931 0.539872 O\n0.621029 0.475069 0.039872 O\n0.388772 0.322476 0.382079 O\n0.677524 0.066297 0.715412 O\n0.611228 0.677524 0.882079 O\n0.322476 0.388772 0.951254 O\n0.933703 0.611228 0.048746 O\n0.322476 0.933703 0.215412 O\n0.066297 0.677524 0.617921 O\n0.677524 0.611228 0.451254 O\n0.066297 0.388772 0.548746 O\n0.933703 0.322476 0.117921 O\n0.611228 0.933703 0.284588 O\n0.388772 0.066297 0.784588 O\n0.218760 0.019499 0.396828 O\n0.980501 0.199261 0.730161 O\n0.781240 0.980501 0.896828 O\n0.019499 0.218760 0.936505 O\n0.800739 0.781240 0.063495 O\n0.019499 0.800739 0.230161 O\n0.199261 0.980501 0.603172 O\n0.980501 0.781240 0.436505 O\n0.199261 0.218760 0.563495 O\n0.800739 0.019499 0.103172 O\n0.781240 0.800739 0.269839 O\n0.218760 0.199261 0.769839 O\n0.277065 0.488821 0.108623 O\n0.511179 0.788244 0.441956 O\n0.722935 0.511179 0.608623 O\n0.488821 0.277065 0.224711 O\n0.211756 0.722935 0.775289 O\n0.488821 0.211756 0.941956 O\n0.788244 0.511179 0.891377 O\n0.511179 0.722935 0.724711 O\n0.788244 0.277065 0.275289 O\n0.211756 0.488821 0.391377 O\n0.722935 0.211756 0.558044 O\n0.277065 0.788244 0.058044 O\n",
"nsites": 96,
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"density": 2.685285545895605,
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"formula_full": "Na6 Fe6 B6 P12 O66",
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"energy": -657.1512352100001,
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{
"id": "mp-1183288",
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"structure_string": "Ba1 In1 O3\n1.0\n4.285795 0.000000 0.000000\n0.000000 4.285795 0.000000\n0.000000 0.000000 4.285795\nBa In O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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