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{
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{
"id": "mp-759559",
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"structure_string": "Na6 Li2 Mn2 B2 P2 O14\n1.0\n0.234066 -0.000080 5.265523\n-0.000697 6.838661 -0.000077\n-9.631116 0.000975 -0.146965\nNa Li Mn B P O\n6 2 2 2 2 14\ndirect\n0.749406 0.250009 0.931459 Na\n0.215697 0.986500 0.781926 Na\n0.215694 0.513502 0.781954 Na\n0.784269 0.486612 0.218141 Na\n0.784251 0.013467 0.218165 Na\n0.250591 0.750037 0.068568 Na\n0.000254 0.000139 0.500108 Li\n0.000278 0.499852 0.500094 Li\n0.707099 0.749857 0.680121 Mn\n0.292706 0.250004 0.319782 Mn\n0.726461 0.750003 0.943397 B\n0.273553 0.250029 0.056494 B\n0.679831 0.249944 0.577925 P\n0.320128 0.750040 0.422074 P\n0.276705 0.249963 0.914897 O\n0.949875 0.749932 0.871695 O\n0.500273 0.749966 0.857852 O\n0.780149 0.065613 0.659769 O\n0.780223 0.434202 0.659791 O\n0.186203 0.749958 0.564829 O\n0.386942 0.250028 0.551337 O\n0.612979 0.749973 0.448586 O\n0.813879 0.250033 0.435208 O\n0.219688 0.565730 0.340218 O\n0.219701 0.934386 0.340221 O\n0.499736 0.250062 0.142107 O\n0.050084 0.250068 0.128213 O\n0.723352 0.750090 0.085068 O\n",
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"volume_molar": 7.453965526190253,
"formula_full": "Na6 Li2 Mn2 B2 P2 O14",
"formula_reduced": "Na3LiMnBPO7",
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"updated_at": "2021-11-28T01:38:16.527000Z",
"spacegroup": 11
},
{
"id": "mp-773113",
"created_at": "2022-09-04T14:47:39.520894Z",
"structure_string": "H48 Ru4 S4 N16 Cl8 O8\n1.0\n7.422557 0.000000 0.000000\n0.000000 9.403715 0.000000\n0.000000 0.000000 14.179456\nH Ru S N Cl O\n48 4 4 16 8 8\ndirect\n0.057830 0.663527 0.023210 H\n0.442170 0.663527 0.023210 H\n0.999291 0.206305 0.049232 H\n0.500709 0.206305 0.049232 H\n0.099483 0.364242 0.058154 H\n0.400517 0.364242 0.058154 H\n0.034594 0.936694 0.135188 H\n0.465406 0.936694 0.135188 H\n0.461553 0.790709 0.199413 H\n0.038447 0.790709 0.199413 H\n0.599097 0.923759 0.229075 H\n0.900903 0.923759 0.229075 H\n0.099097 0.423759 0.270925 H\n0.400903 0.423759 0.270925 H\n0.538447 0.290709 0.300587 H\n0.961553 0.290709 0.300587 H\n0.965406 0.436694 0.364812 H\n0.534594 0.436694 0.364812 H\n0.900517 0.864242 0.441846 H\n0.599483 0.864242 0.441846 H\n0.000709 0.706305 0.450768 H\n0.499291 0.706305 0.450768 H\n0.557830 0.163527 0.476790 H\n0.942170 0.163527 0.476790 H\n0.057830 0.836473 0.523210 H\n0.442170 0.836473 0.523210 H\n0.999291 0.293695 0.549232 H\n0.500709 0.293695 0.549232 H\n0.099483 0.135758 0.558154 H\n0.400517 0.135758 0.558154 H\n0.034594 0.563306 0.635188 H\n0.465406 0.563306 0.635188 H\n0.038447 0.709291 0.699413 H\n0.461553 0.709291 0.699413 H\n0.599097 0.576241 0.729075 H\n0.900903 0.576241 0.729075 H\n0.099097 0.076241 0.770925 H\n0.400903 0.076241 0.770925 H\n0.538447 0.209291 0.800587 H\n0.961553 0.209291 0.800587 H\n0.534594 0.063306 0.864812 H\n0.965406 0.063306 0.864812 H\n0.599483 0.635758 0.941846 H\n0.900517 0.635758 0.941846 H\n0.499291 0.793695 0.950768 H\n0.000709 0.793695 0.950768 H\n0.557830 0.336473 0.976790 H\n0.942170 0.336473 0.976790 H\n0.750000 0.780113 0.085277 Ru\n0.250000 0.280113 0.414723 Ru\n0.750000 0.719887 0.585277 Ru\n0.250000 0.219887 0.914723 Ru\n0.750000 0.592303 0.166512 S\n0.250000 0.092303 0.333488 S\n0.750000 0.907697 0.666512 S\n0.250000 0.407697 0.833488 S\n0.049383 0.290534 0.011439 N\n0.450617 0.290534 0.011439 N\n0.545185 0.868145 0.173234 N\n0.954815 0.868145 0.173234 N\n0.045185 0.368145 0.326766 N\n0.454815 0.368145 0.326766 N\n0.950617 0.790534 0.488561 N\n0.549383 0.790534 0.488561 N\n0.049383 0.209466 0.511439 N\n0.450617 0.209466 0.511439 N\n0.545185 0.631855 0.673234 N\n0.954815 0.631855 0.673234 N\n0.045185 0.131855 0.826766 N\n0.454815 0.131855 0.826766 N\n0.549383 0.709466 0.988561 N\n0.950617 0.709466 0.988561 N\n0.750000 0.007585 0.003926 Cl\n0.250000 0.565871 0.150877 Cl\n0.750000 0.065871 0.349123 Cl\n0.250000 0.507585 0.496074 Cl\n0.750000 0.492415 0.503926 Cl\n0.250000 0.934129 0.650877 Cl\n0.750000 0.434129 0.849123 Cl\n0.250000 0.992415 0.996074 Cl\n0.750000 0.445797 0.130218 O\n0.250000 0.101604 0.230071 O\n0.750000 0.601604 0.269929 O\n0.250000 0.945797 0.369782 O\n0.750000 0.054203 0.630218 O\n0.250000 0.398396 0.730071 O\n0.750000 0.898396 0.769929 O\n0.250000 0.554203 0.869782 O\n",
"nsites": 88,
"nelements": 6,
"elements": [
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"Ru",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O-Ru-S",
"density": 2.0412739983882138,
"density_atomic": 0.0889139907176861,
"volume": 989.7205073092699,
"volume_molar": 6.772995690994356,
"formula_full": "H48 Ru4 S4 N16 Cl8 O8",
"formula_reduced": "H12RuSN4(ClO)2",
"formula_anonymous": "ABC2D2E4F12",
"energy": -471.9992257500001,
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"updated_at": "2021-11-28T01:38:14.188000Z",
"spacegroup": 62
},
{
"id": "mp-1200471",
"created_at": "2022-09-04T14:47:39.893528Z",
"structure_string": "Cs1 V3 B2 P4 H8 O22\n1.0\n9.371820 4.839324 0.000000\n-9.371820 4.839324 0.000000\n0.000000 1.801837 4.804155\nCs V B P H O\n1 3 2 4 8 22\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.834266 0.165734 0.000000 B\n0.165734 0.834266 0.000000 B\n0.145270 0.424638 0.977965 P\n0.424638 0.145270 0.977965 P\n0.854730 0.575362 0.022035 P\n0.575362 0.854730 0.022035 P\n0.723078 0.219822 0.758068 H\n0.219822 0.723078 0.758068 H\n0.276922 0.780178 0.241932 H\n0.780178 0.276922 0.241932 H\n0.315555 0.397549 0.532158 H\n0.397549 0.315555 0.532158 H\n0.684445 0.602451 0.467842 H\n0.602451 0.684445 0.467842 H\n0.838051 0.261976 0.749350 O\n0.261976 0.838051 0.749350 O\n0.161949 0.738024 0.250650 O\n0.738024 0.161949 0.250650 O\n0.005527 0.241454 0.993642 O\n0.241454 0.005527 0.993642 O\n0.994473 0.758546 0.006358 O\n0.758546 0.994473 0.006358 O\n0.877955 0.556913 0.731291 O\n0.556913 0.877955 0.731291 O\n0.122045 0.443087 0.268709 O\n0.443087 0.122045 0.268709 O\n0.140438 0.541040 0.762709 O\n0.541040 0.140438 0.762709 O\n0.859562 0.458960 0.237291 O\n0.458960 0.859562 0.237291 O\n0.308527 0.453691 0.874752 O\n0.453691 0.308527 0.874752 O\n0.691473 0.546309 0.125248 O\n0.546309 0.691473 0.125248 O\n0.346399 0.346399 0.418230 O\n0.653601 0.653601 0.581770 O\n",
"nsites": 40,
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"elements": [
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"V",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Cs-H-O-P-V",
"density": 3.015318187133417,
"density_atomic": 0.0917918972235392,
"volume": 435.76831081929487,
"volume_molar": 6.5606452662530605,
"formula_full": "Cs1 V3 B2 P4 H8 O22",
"formula_reduced": "CsV3B2P4(H4O11)2",
"formula_anonymous": "AB2C3D4E8F22",
"energy": -292.01057967,
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"updated_at": "2021-11-28T01:38:14.499000Z",
"spacegroup": 12
},
{
"id": "mp-703426",
"created_at": "2022-09-04T14:47:40.502050Z",
"structure_string": "Mg2 H40 C8 Br4 N16 O12\n1.0\n11.848716 0.000000 0.000000\n0.000000 9.899664 0.000000\n0.000000 3.747420 10.120230\nMg H C Br N O\n2 40 8 4 16 12\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.709760 0.109943 0.065674 H\n0.209760 0.390057 0.934326 H\n0.290240 0.890057 0.934326 H\n0.790240 0.609943 0.065674 H\n0.785270 0.927616 0.576719 H\n0.285270 0.572384 0.423281 H\n0.214730 0.072384 0.423281 H\n0.714730 0.427616 0.576719 H\n0.683501 0.916982 0.924063 H\n0.183501 0.583018 0.075937 H\n0.316499 0.083018 0.075937 H\n0.816499 0.416982 0.924063 H\n0.567103 0.559615 0.077104 H\n0.067103 0.940385 0.922896 H\n0.432897 0.440385 0.922896 H\n0.932897 0.059615 0.077104 H\n0.414366 0.865474 0.000463 H\n0.914366 0.634526 0.999537 H\n0.585634 0.134526 0.999537 H\n0.085634 0.365474 0.000463 H\n0.393373 0.567429 0.979754 H\n0.893373 0.932571 0.020246 H\n0.606627 0.432571 0.020246 H\n0.106627 0.067429 0.979754 H\n0.873053 0.441480 0.452810 H\n0.373053 0.058520 0.547190 H\n0.126947 0.558520 0.547190 H\n0.626947 0.941480 0.452810 H\n0.596871 0.880433 0.503956 H\n0.096871 0.619567 0.496044 H\n0.403129 0.119567 0.496044 H\n0.903129 0.380433 0.503956 H\n0.759237 0.478583 0.733760 H\n0.259237 0.021417 0.266240 H\n0.240763 0.521417 0.266240 H\n0.740763 0.978583 0.733760 H\n0.646527 0.285089 0.640549 H\n0.146527 0.214911 0.359451 H\n0.353473 0.714911 0.359451 H\n0.853473 0.785089 0.640549 H\n0.611600 0.731508 0.290915 C\n0.111600 0.768492 0.709085 C\n0.388400 0.268492 0.709085 C\n0.888400 0.231508 0.290915 C\n0.473076 0.677211 0.709431 C\n0.973076 0.822789 0.290569 C\n0.526924 0.322789 0.290569 C\n0.026924 0.177211 0.709431 C\n0.212407 0.437427 0.160507 Br\n0.712407 0.062573 0.839493 Br\n0.787593 0.562573 0.839493 Br\n0.287593 0.937427 0.160507 Br\n0.590287 0.855057 0.193747 N\n0.090287 0.644943 0.806253 N\n0.409713 0.144943 0.806253 N\n0.909713 0.355057 0.193747 N\n0.647971 0.720742 0.177898 N\n0.147971 0.779258 0.822102 N\n0.352029 0.279258 0.822102 N\n0.852029 0.220742 0.177898 N\n0.461204 0.526752 0.946022 N\n0.961204 0.973248 0.053978 N\n0.538796 0.473248 0.053978 N\n0.038796 0.026752 0.946022 N\n0.168569 0.335348 0.021329 N\n0.668569 0.164652 0.978671 N\n0.831431 0.664652 0.978671 N\n0.331431 0.835348 0.021329 N\n0.600192 0.664730 0.413187 O\n0.100192 0.835270 0.586813 O\n0.399808 0.335270 0.586813 O\n0.899808 0.164730 0.413187 O\n0.483270 0.585885 0.665042 O\n0.983270 0.914115 0.334958 O\n0.516730 0.414115 0.334958 O\n0.016730 0.085885 0.665042 O\n0.644204 0.378796 0.569867 O\n0.144204 0.121204 0.430133 O\n0.355796 0.621204 0.430133 O\n0.855796 0.878796 0.569867 O\n",
"nsites": 82,
"nelements": 6,
"elements": [
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"C",
"Br",
"N",
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],
"chemical_system": "Br-C-H-Mg-N-O",
"density": 1.2879496535168784,
"density_atomic": 0.06907672275975225,
"volume": 1187.085847792674,
"volume_molar": 8.718046426355388,
"formula_full": "Mg2 H40 C8 Br4 N16 O12",
"formula_reduced": "MgH20C4Br2(N4O3)2",
"formula_anonymous": "AB2C4D6E8F20",
"energy": -430.93995408,
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"updated_at": "2021-11-28T01:38:21.570000Z",
"spacegroup": 14
},
{
"id": "mp-705014",
"created_at": "2022-09-04T14:47:00.405023Z",
"structure_string": "Ni8 P16 C44 S8 O12 F96\n1.0\n10.591614 0.000000 0.000000\n0.000000 14.414952 0.000000\n0.000000 0.000000 19.008355\nNi P C S O F\n8 16 44 8 12 96\ndirect\n0.008473 0.202284 0.181981 Ni\n0.008473 0.797716 0.681981 Ni\n0.991527 0.202284 0.318019 Ni\n0.491527 0.702284 0.181981 Ni\n0.508473 0.297716 0.818019 Ni\n0.991527 0.797716 0.818019 Ni\n0.491527 0.297716 0.681981 Ni\n0.508473 0.702284 0.318019 Ni\n0.139336 0.902163 0.836602 P\n0.299416 0.351888 0.680192 P\n0.200584 0.851888 0.680192 P\n0.799416 0.148112 0.319808 P\n0.360664 0.402163 0.836602 P\n0.200584 0.148112 0.180192 P\n0.139336 0.097837 0.336602 P\n0.860664 0.902163 0.663398 P\n0.700584 0.351888 0.819808 P\n0.799416 0.851888 0.819808 P\n0.639336 0.402163 0.663398 P\n0.299416 0.648112 0.180192 P\n0.860664 0.097837 0.163398 P\n0.700584 0.648112 0.319808 P\n0.360664 0.597837 0.336602 P\n0.639336 0.597837 0.163398 P\n0.823350 0.746451 0.323881 C\n0.000000 0.699196 0.750000 C\n0.250091 0.369909 0.913206 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},
{
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{
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]
}