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{
"id": "mp-777882",
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"structure_string": "Li6 Mn2 V2 P6 O24\n1.0\n4.406791 7.547607 0.000000\n-4.406791 7.547607 0.000000\n0.000000 4.886113 7.140970\nLi Mn V P O\n6 2 2 6 24\ndirect\n0.891716 0.737489 0.710189 Li\n0.348661 0.040646 0.675275 Li\n0.737489 0.891716 0.210189 Li\n0.360196 0.618764 0.752790 Li\n0.618764 0.360196 0.252790 Li\n0.040646 0.348661 0.175275 Li\n0.649973 0.152908 0.638697 Mn\n0.152908 0.649973 0.138697 Mn\n0.852469 0.356804 0.859956 V\n0.356804 0.852469 0.359956 V\n0.529608 0.752343 0.954321 P\n0.752343 0.529608 0.454321 P\n0.949895 0.049291 0.256691 P\n0.246143 0.474622 0.537481 P\n0.049291 0.949895 0.756691 P\n0.474622 0.246143 0.037481 P\n0.722894 0.598513 0.919317 O\n0.380863 0.714488 0.939721 O\n0.754453 0.478184 0.648624 O\n0.714488 0.380863 0.439721 O\n0.548091 0.935432 0.791959 O\n0.927094 0.244817 0.101075 O\n0.935432 0.548091 0.291959 O\n0.010514 0.114201 0.807697 O\n0.898027 0.968365 0.700785 O\n0.598513 0.722894 0.419317 O\n0.244817 0.927094 0.601075 O\n0.527306 0.257800 0.834259 O\n0.478184 0.754453 0.148624 O\n0.761740 0.064721 0.425144 O\n0.388564 0.277968 0.578711 O\n0.114201 0.010514 0.307697 O\n0.968365 0.898027 0.200785 O\n0.050083 0.483028 0.682539 O\n0.064721 0.761740 0.925144 O\n0.483028 0.050083 0.182539 O\n0.293452 0.618876 0.549228 O\n0.257800 0.527306 0.334259 O\n0.618876 0.293452 0.049228 O\n0.277968 0.388564 0.078711 O\n",
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"formula_full": "Li6 Mn2 V2 P6 O24",
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"spacegroup": 9
},
{
"id": "mp-1100920",
"created_at": "2022-09-04T14:48:21.303327Z",
"structure_string": "V2 H20 S4 N4 O16\n1.0\n5.137364 -0.203581 0.000000\n-0.197657 6.718905 0.000000\n0.000000 0.000000 13.484340\nV H S N O\n2 20 4 4 16\ndirect\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.978817 0.147433 0.180837 H\n0.929203 0.655134 0.434163 H\n0.920373 0.607058 0.825379 H\n0.021183 0.852567 0.819163 H\n0.121920 0.255158 0.280179 H\n0.176586 0.681736 0.750670 H\n0.378080 0.244842 0.780179 H\n0.323414 0.818264 0.250670 H\n0.478817 0.647433 0.319163 H\n0.420373 0.107058 0.674621 H\n0.429203 0.155134 0.065837 H\n0.521183 0.352567 0.680837 H\n0.570797 0.844866 0.934163 H\n0.579627 0.892942 0.325379 H\n0.676586 0.181736 0.749330 H\n0.621920 0.755158 0.219821 H\n0.823414 0.318264 0.249330 H\n0.878080 0.744842 0.719821 H\n0.070797 0.344866 0.565837 H\n0.079627 0.392942 0.174621 H\n0.019054 0.759529 0.066759 S\n0.519054 0.259529 0.433241 S\n0.480946 0.740471 0.566759 S\n0.980946 0.240471 0.933241 S\n0.999801 0.720371 0.779149 N\n0.499801 0.220371 0.720851 N\n0.500199 0.779629 0.279149 N\n0.000199 0.279629 0.220851 N\n0.970258 0.220900 0.582009 O\n0.081989 0.897532 0.153316 O\n0.188577 0.576371 0.084363 O\n0.265371 0.333670 0.907113 O\n0.234629 0.166330 0.407113 O\n0.311423 0.923629 0.584363 O\n0.418011 0.602468 0.653316 O\n0.529742 0.279100 0.082009 O\n0.470258 0.720900 0.917991 O\n0.581989 0.397532 0.346684 O\n0.688577 0.076371 0.415637 O\n0.765371 0.833670 0.592887 O\n0.734629 0.666330 0.092887 O\n0.811423 0.423629 0.915637 O\n0.918011 0.102468 0.846684 O\n0.029742 0.779100 0.417991 O\n",
"nsites": 46,
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"elements": [
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"H",
"S",
"N",
"O"
],
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"density": 2.00849105777655,
"density_atomic": 0.09894546155977896,
"volume": 464.9025763774785,
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"formula_full": "V2 H20 S4 N4 O16",
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"spacegroup": 14
},
{
"id": "mp-695409",
"created_at": "2022-09-04T14:48:23.727917Z",
"structure_string": "Ba7 Na3 Ti7 Nb3 O30\n1.0\n4.028513 0.000000 0.000000\n0.000000 8.056735 0.000000\n0.000000 0.009722 20.173269\nBa Na Ti Nb O\n7 3 7 3 30\ndirect\n0.000000 0.502605 0.004510 Ba\n0.000000 0.501651 0.198488 Ba\n0.000000 0.501434 0.399513 Ba\n0.000000 0.998273 0.198795 Ba\n0.000000 0.998556 0.399502 Ba\n0.000000 0.505520 0.599651 Ba\n0.000000 0.994487 0.599670 Ba\n0.000000 0.998012 0.003656 Na\n0.000000 0.505201 0.798491 Na\n0.000000 0.994614 0.798299 Na\n0.500000 0.757742 0.097279 Ti\n0.500000 0.249884 0.298606 Ti\n0.500000 0.750085 0.298789 Ti\n0.500000 0.243751 0.100249 Ti\n0.500000 0.750025 0.500061 Ti\n0.500000 0.750058 0.703246 Ti\n0.500000 0.249980 0.497589 Ti\n0.500000 0.249976 0.703314 Nb\n0.500000 0.752709 0.896694 Nb\n0.500000 0.245722 0.901225 Nb\n0.000000 0.751706 0.099518 O\n0.000000 0.750060 0.300067 O\n0.000000 0.248269 0.099174 O\n0.000000 0.249929 0.300093 O\n0.000000 0.750744 0.899646 O\n0.000000 0.249485 0.898990 O\n0.500000 0.749942 0.999797 O\n0.500000 0.751117 0.200462 O\n0.500000 0.499041 0.098973 O\n0.500000 0.249625 0.999162 O\n0.500000 0.498886 0.300065 O\n0.500000 0.499739 0.500109 O\n0.500000 0.999123 0.701053 O\n0.500000 0.248902 0.199799 O\n0.500000 0.249977 0.400969 O\n0.500000 0.000560 0.099840 O\n0.500000 0.001117 0.300134 O\n0.500000 0.750029 0.400184 O\n0.500000 0.749975 0.599816 O\n0.500000 0.500912 0.701146 O\n0.500000 0.500284 0.899693 O\n0.500000 0.250011 0.601327 O\n0.500000 0.249325 0.800812 O\n0.500000 0.000251 0.500110 O\n0.500000 0.750943 0.800182 O\n0.500000 0.999780 0.898890 O\n0.000000 0.750001 0.499915 O\n0.000000 0.749978 0.701091 O\n0.000000 0.249993 0.500261 O\n0.000000 0.250013 0.701094 O\n",
"nsites": 50,
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"elements": [
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],
"chemical_system": "Ba-Na-Nb-O-Ti",
"density": 5.386780735285235,
"density_atomic": 0.07636421224806071,
"volume": 654.7569670146079,
"volume_molar": 7.886077237905291,
"formula_full": "Ba7 Na3 Ti7 Nb3 O30",
"formula_reduced": "Ba7Na3Ti7Nb3O30",
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"energy": -415.01459796000006,
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"updated_at": "2021-11-28T01:38:57.918000Z",
"spacegroup": 6
},
{
"id": "mp-1218216",
"created_at": "2022-09-04T14:48:21.418156Z",
"structure_string": "Sr1 Nd3 Fe4 As4 O4\n1.0\n-2.907517 2.907517 9.441099\n2.907517 -2.907517 9.441099\n2.907517 2.907517 -9.441099\nSr Nd Fe As O\n1 3 4 4 4\ndirect\n0.434613 0.434613 0.000000 Sr\n0.942430 0.942430 0.000000 Nd\n0.558745 0.058745 0.500000 Nd\n0.058745 0.558745 0.500000 Nd\n0.499784 0.999428 0.000000 Fe\n0.999428 0.499784 0.000000 Fe\n0.499784 0.499784 0.500357 Fe\n0.999428 0.999428 0.499643 Fe\n0.663465 0.663465 0.000000 As\n0.164052 0.164052 0.000000 As\n0.335172 0.835172 0.500000 As\n0.835172 0.335172 0.500000 As\n0.246398 0.758193 0.000000 O\n0.758193 0.246398 0.000000 O\n0.246398 0.246398 0.488204 O\n0.758193 0.758193 0.511796 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "As-Fe-Nd-O-Sr",
"density": 5.760105925611394,
"density_atomic": 0.050117905655219876,
"volume": 319.24717904355543,
"volume_molar": 12.015946558957582,
"formula_full": "Sr1 Nd3 Fe4 As4 O4",
"formula_reduced": "SrNd3Fe4(AsO)4",
"formula_anonymous": "AB3C4D4E4",
"energy": -113.13124502,
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"updated_at": "2021-11-28T01:39:03.029000Z",
"spacegroup": 107
},
{
"id": "mp-557696",
"created_at": "2022-09-04T14:48:21.695429Z",
"structure_string": "Na5 Y4 Si4 O16 F1\n1.0\n-5.846901 5.846901 2.728345\n5.846901 -5.846901 2.728345\n5.846901 5.846901 -2.728345\nNa Y Si O F\n5 4 4 16 1\ndirect\n0.901026 0.595363 0.515457 Na\n0.500000 0.500000 0.000000 Na\n0.404637 0.920094 0.305663 Na\n0.614431 0.098974 0.694337 Na\n0.079906 0.385569 0.484543 Na\n0.860440 0.158796 0.066637 Y\n0.206197 0.139560 0.298356 Y\n0.841204 0.907841 0.701644 Y\n0.092159 0.793803 0.933363 Y\n0.592639 0.736331 0.350673 Si\n0.758034 0.407361 0.143692 Si\n0.263669 0.614342 0.856308 Si\n0.385658 0.241966 0.649327 Si\n0.870743 0.374133 0.277891 O\n0.551100 0.791094 0.827014 O\n0.079126 0.314625 0.861732 O\n0.770031 0.330612 0.968121 O\n0.275914 0.448900 0.239994 O\n0.407148 0.129257 0.503390 O\n0.685375 0.547107 0.764501 O\n0.782606 0.920874 0.235499 O\n0.625867 0.903758 0.496610 O\n0.096242 0.592852 0.722109 O\n0.964080 0.724086 0.172986 O\n0.452893 0.217394 0.138268 O\n0.208906 0.035920 0.760006 O\n0.362491 0.801910 0.031879 O\n0.198090 0.229969 0.560581 O\n0.669388 0.637509 0.439419 O\n0.000000 0.000000 0.000000 F\n",
"nsites": 30,
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],
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"density": 3.8183571776338607,
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"formula_full": "Na5 Y4 Si4 O16 F1",
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{
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"created_at": "2022-09-04T14:48:27.863993Z",
"structure_string": "Ba2 Sr2 La2 Cu6 O13\n1.0\n0.000000 3.970672 11.850069\n3.884150 0.000000 11.850069\n3.884150 3.970672 0.000000\nBa Sr La Cu O\n2 2 2 6 13\ndirect\n0.400539 0.914249 0.599461 Ba\n0.914249 0.400539 0.085751 Ba\n0.100731 0.593016 0.899269 Sr\n0.593016 0.100731 0.406984 Sr\n0.748750 0.248455 0.251250 La\n0.248455 0.748750 0.751545 La\n0.324705 0.821975 0.178025 Cu\n0.821975 0.324705 0.675295 Cu\n0.170643 0.673374 0.326626 Cu\n0.673374 0.170643 0.829357 Cu\n0.012917 0.492528 0.507472 Cu\n0.492528 0.012917 0.987083 Cu\n0.446890 0.905464 0.094536 O\n0.905464 0.446890 0.553110 O\n0.046987 0.609346 0.390654 O\n0.609346 0.046987 0.953013 O\n0.064524 0.064524 0.435476 O\n0.564524 0.564524 0.935476 O\n0.066324 0.066324 0.933676 O\n0.564194 0.564194 0.435806 O\n0.931127 0.931127 0.568873 O\n0.431127 0.431127 0.068873 O\n0.932180 0.932180 0.067820 O\n0.427504 0.427504 0.572496 O\n0.257924 0.257924 0.742076 O\n",
"nsites": 25,
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"formula_full": "Ba2 Sr2 La2 Cu6 O13",
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"spacegroup": 42
},
{
"id": "mp-1173805",
"created_at": "2022-09-04T14:48:28.528101Z",
"structure_string": "Na6 Np2 H10 S4 O25\n1.0\n7.105467 -0.015883 -0.006256\n-0.023026 7.938080 0.026550\n-0.006206 0.142679 10.816349\nNa Np H S O\n6 2 10 4 25\ndirect\n0.001759 0.999475 0.498883 Na\n0.252283 0.995980 0.778848 Na\n0.448736 0.682426 0.049142 Na\n0.502353 0.000563 0.500072 Na\n0.752019 0.011367 0.219678 Na\n0.965682 0.303266 0.968173 Na\n0.253039 0.363978 0.309339 Np\n0.752697 0.633160 0.690056 Np\n0.981527 0.715594 0.330195 H\n0.085934 0.845751 0.245248 H\n0.402682 0.852898 0.256329 H\n0.506419 0.716103 0.336850 H\n0.486531 0.283310 0.669919 H\n0.587982 0.153758 0.755740 H\n0.711767 0.480446 0.966868 H\n0.792909 0.589009 0.073445 H\n0.901536 0.146331 0.746872 H\n0.002386 0.282883 0.664518 H\n0.252947 0.639045 0.597892 S\n0.253020 0.088691 0.099873 S\n0.752853 0.361940 0.406036 S\n0.749512 0.903532 0.903595 S\n0.008240 0.164462 0.689772 O\n0.081434 0.163445 0.161533 O\n0.082436 0.571164 0.662555 O\n0.255852 0.581957 0.468008 O\n0.252473 0.826446 0.599508 O\n0.251516 0.193862 0.429294 O\n0.253306 0.526875 0.185110 O\n0.245250 0.131934 0.967025 O\n0.254234 0.902286 0.120155 O\n0.420487 0.572280 0.666020 O\n0.419912 0.165028 0.162830 O\n0.495777 0.162638 0.687937 O\n0.511425 0.834824 0.311696 O\n0.576969 0.828869 0.842659 O\n0.582308 0.430483 0.343416 O\n0.724280 0.484152 0.058546 O\n0.752157 0.174640 0.402370 O\n0.755486 0.415285 0.537330 O\n0.754704 0.089893 0.884882 O\n0.759038 0.464877 0.812846 O\n0.749996 0.803813 0.570994 O\n0.744966 0.858644 0.036912 O\n0.921912 0.431025 0.340586 O\n0.915279 0.826660 0.840310 O\n0.991590 0.835951 0.312134 O\n",
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"formula_full": "Na6 Np2 H10 S4 O25",
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"energy": -304.42209148,
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},
{
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}