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{
"id": "mp-1227925",
"created_at": "2022-09-04T14:46:20.230951Z",
"structure_string": "Ca12 Zr8 Al4 Fe4 Si4 O48\n1.0\n-6.369501 6.369501 6.289541\n6.369501 -6.369501 6.289541\n6.369501 6.369501 -6.289541\nCa Zr Al Fe Si O\n12 8 4 4 4 48\ndirect\n0.499856 0.375000 0.624856 Ca\n0.750144 0.875000 0.375144 Ca\n0.625000 0.751008 0.626008 Ca\n0.125000 0.998992 0.373992 Ca\n0.498929 0.998929 0.500000 Ca\n0.751071 0.751071 0.000000 Ca\n0.248992 0.875000 0.873992 Ca\n0.001008 0.375000 0.126008 Ca\n0.125000 0.500144 0.875144 Ca\n0.625000 0.249856 0.124856 Ca\n0.248929 0.248929 0.000000 Ca\n0.001071 0.501071 0.500000 Ca\n0.877001 0.627290 0.751733 Zr\n0.374443 0.122710 0.749711 Zr\n0.372999 0.624732 0.250289 Zr\n0.875557 0.125268 0.248267 Zr\n0.375268 0.625557 0.748267 Zr\n0.874732 0.122999 0.750289 Zr\n0.372710 0.124443 0.249711 Zr\n0.877290 0.627001 0.251733 Zr\n0.999545 0.875000 0.624545 Al\n0.250455 0.375000 0.375455 Al\n0.125000 0.749545 0.124545 Al\n0.625000 0.000455 0.875455 Al\n0.750791 0.375000 0.875791 Fe\n0.499209 0.875000 0.124209 Fe\n0.625000 0.500791 0.375791 Fe\n0.125000 0.249209 0.624209 Fe\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.749153 0.531297 0.836776 O\n0.555479 0.218703 0.717856 O\n0.500847 0.837624 0.282144 O\n0.694521 0.912376 0.163224 O\n0.581305 0.653886 0.377403 O\n0.668695 0.546098 0.572581 O\n0.276483 0.203902 0.622597 O\n0.973517 0.096114 0.427419 O\n0.284902 0.922245 0.544844 O\n0.377401 0.740058 0.455156 O\n0.872599 0.827755 0.862657 O\n0.965098 0.009942 0.137343 O\n0.996617 0.727505 0.663437 O\n0.185932 0.022495 0.769113 O\n0.253383 0.416820 0.230887 O\n0.064068 0.333180 0.336563 O\n0.170979 0.608862 0.128762 O\n0.079021 0.707783 0.937884 O\n0.480101 0.042217 0.871238 O\n0.769899 0.141138 0.062116 O\n0.463420 0.326067 0.951879 O\n0.374188 0.511542 0.048121 O\n0.875812 0.423933 0.637354 O\n0.786580 0.238458 0.362646 O\n0.162376 0.444521 0.663224 O\n0.087624 0.250847 0.782144 O\n0.468703 0.305479 0.217856 O\n0.781297 0.499153 0.336776 O\n0.453902 0.026483 0.122597 O\n0.346114 0.723517 0.927419 O\n0.903886 0.331305 0.877403 O\n0.796098 0.418695 0.072581 O\n0.990058 0.127401 0.955156 O\n0.172245 0.034902 0.044844 O\n0.259942 0.715098 0.637343 O\n0.077755 0.622599 0.362657 O\n0.583180 0.814068 0.836563 O\n0.666820 0.003383 0.730887 O\n0.272495 0.935932 0.269113 O\n0.977505 0.746617 0.163437 O\n0.292217 0.230101 0.371238 O\n0.391138 0.519899 0.562116 O\n0.858862 0.920979 0.628762 O\n0.957783 0.829021 0.437884 O\n0.761542 0.124188 0.548121 O\n0.576067 0.213420 0.451879 O\n0.488458 0.536580 0.862646 O\n0.673933 0.625812 0.137354 O\n",
"nsites": 80,
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"elements": [
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"Zr",
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"Fe",
"Si",
"O"
],
"chemical_system": "Al-Ca-Fe-O-Si-Zr",
"density": 3.940903065229419,
"density_atomic": 0.0783790910760012,
"volume": 1020.6803740863371,
"volume_molar": 7.683351104646723,
"formula_full": "Ca12 Zr8 Al4 Fe4 Si4 O48",
"formula_reduced": "Ca3Zr2AlFeSiO12",
"formula_anonymous": "ABCD2E3F12",
"energy": -669.0435544499999,
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"updated_at": "2021-11-28T01:37:33.868000Z",
"spacegroup": 122
},
{
"id": "mp-1204043",
"created_at": "2022-09-04T14:46:19.731580Z",
"structure_string": "Co4 H72 C4 N24 Cl4 O12\n1.0\n10.161826 0.000000 0.000000\n0.000000 10.161826 0.000000\n0.000000 0.000000 10.161826\nCo H C N Cl O\n4 72 4 24 4 12\ndirect\n0.990755 0.990755 0.990755 Co\n0.009245 0.490755 0.509245 Co\n0.490755 0.509245 0.009245 Co\n0.509245 0.009245 0.490755 Co\n0.548182 0.952633 0.730057 H\n0.269943 0.048182 0.547367 H\n0.452633 0.769943 0.451818 H\n0.048182 0.547367 0.269943 H\n0.769943 0.451818 0.452633 H\n0.952633 0.730057 0.548182 H\n0.451818 0.452633 0.769943 H\n0.730057 0.548182 0.952633 H\n0.547367 0.269943 0.048182 H\n0.951818 0.047367 0.230057 H\n0.230057 0.951818 0.047367 H\n0.047367 0.230057 0.951818 H\n0.115606 0.714496 0.532708 H\n0.467292 0.615606 0.785504 H\n0.214496 0.967292 0.884394 H\n0.615606 0.785504 0.467292 H\n0.967292 0.884394 0.214496 H\n0.714496 0.532708 0.115606 H\n0.884394 0.214496 0.967292 H\n0.532708 0.115606 0.714496 H\n0.785504 0.467292 0.615606 H\n0.384394 0.285504 0.032708 H\n0.032708 0.384394 0.285504 H\n0.285504 0.032708 0.384394 H\n0.523282 0.787459 0.601869 H\n0.398131 0.023282 0.712541 H\n0.287459 0.898131 0.476718 H\n0.023282 0.712541 0.398131 H\n0.898131 0.476718 0.287459 H\n0.787459 0.601869 0.523282 H\n0.476718 0.287459 0.898131 H\n0.601869 0.523282 0.787459 H\n0.712541 0.398131 0.023282 H\n0.976718 0.212541 0.101869 H\n0.101869 0.976718 0.212541 H\n0.212541 0.101869 0.976718 H\n0.080824 0.782110 0.896645 H\n0.103355 0.580824 0.717890 H\n0.282110 0.603355 0.919176 H\n0.580824 0.717890 0.103355 H\n0.603355 0.919176 0.282110 H\n0.782110 0.896645 0.080824 H\n0.919176 0.282110 0.603355 H\n0.896645 0.080824 0.782110 H\n0.717890 0.103355 0.580824 H\n0.419176 0.217890 0.396645 H\n0.396645 0.419176 0.217890 H\n0.217890 0.396645 0.419176 H\n0.929815 0.749384 0.947104 H\n0.052896 0.429815 0.750616 H\n0.249384 0.552896 0.070185 H\n0.429815 0.750616 0.052896 H\n0.552896 0.070185 0.249384 H\n0.749384 0.947104 0.929815 H\n0.070185 0.249384 0.552896 H\n0.947104 0.929815 0.749384 H\n0.750616 0.052896 0.429815 H\n0.570185 0.250616 0.447104 H\n0.447104 0.570185 0.250616 H\n0.250616 0.447104 0.570185 H\n0.943254 0.555642 0.740827 H\n0.259173 0.443254 0.944358 H\n0.055642 0.759173 0.056746 H\n0.443254 0.944358 0.259173 H\n0.759173 0.056746 0.055642 H\n0.555642 0.740827 0.943254 H\n0.056746 0.055642 0.759173 H\n0.740827 0.943254 0.555642 H\n0.944358 0.259173 0.443254 H\n0.556746 0.444358 0.240827 H\n0.240827 0.556746 0.444358 H\n0.444358 0.240827 0.556746 H\n0.752954 0.752954 0.752954 C\n0.247046 0.252954 0.747046 C\n0.252954 0.747046 0.247046 C\n0.747046 0.247046 0.252954 C\n0.527007 0.815971 0.505162 N\n0.494838 0.027007 0.684029 N\n0.315971 0.994838 0.472993 N\n0.027007 0.684029 0.494838 N\n0.994838 0.472993 0.315971 N\n0.815971 0.505162 0.527007 N\n0.472993 0.315971 0.994838 N\n0.505162 0.527007 0.815971 N\n0.684029 0.494838 0.027007 N\n0.972993 0.184029 0.005162 N\n0.005162 0.972993 0.184029 N\n0.184029 0.005162 0.972993 N\n0.014493 0.799354 0.971541 N\n0.028459 0.514493 0.700646 N\n0.299354 0.528459 0.985507 N\n0.514493 0.700646 0.028459 N\n0.528459 0.985507 0.299354 N\n0.799354 0.971541 0.014493 N\n0.985507 0.299354 0.528459 N\n0.971541 0.014493 0.799354 N\n0.700646 0.028459 0.514493 N\n0.485507 0.200646 0.471541 N\n0.471541 0.485507 0.200646 N\n0.200646 0.471541 0.485507 N\n0.259498 0.759498 0.740502 Cl\n0.759498 0.740502 0.259498 Cl\n0.740502 0.259498 0.759498 Cl\n0.240502 0.240502 0.240502 Cl\n0.798094 0.648453 0.812832 O\n0.187168 0.298094 0.851547 O\n0.148453 0.687168 0.201906 O\n0.298094 0.851547 0.187168 O\n0.687168 0.201906 0.148453 O\n0.648453 0.812832 0.798094 O\n0.201906 0.148453 0.687168 O\n0.812832 0.798094 0.648453 O\n0.851547 0.187168 0.298094 O\n0.701906 0.351547 0.312832 O\n0.312832 0.701906 0.351547 O\n0.351547 0.312832 0.701906 O\n",
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"elements": [
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"H",
"C",
"N",
"Cl",
"O"
],
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"density": 1.6241031380206952,
"density_atomic": 0.11435785040399818,
"volume": 1049.3376674716208,
"volume_molar": 5.266049281903478,
"formula_full": "Co4 H72 C4 N24 Cl4 O12",
"formula_reduced": "CoH18CN6ClO3",
"formula_anonymous": "ABCD3E6F18",
"energy": -664.4286154600001,
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"spacegroup": 198
},
{
"id": "mp-759864",
"created_at": "2022-09-04T14:46:20.264197Z",
"structure_string": "Li2 V2 Cr2 P4 H4 O20\n1.0\n5.309750 0.000000 0.000000\n-2.539257 6.913180 0.000000\n-1.260220 -3.405427 9.714088\nLi V Cr P H O\n2 2 2 4 4 20\ndirect\n0.345865 0.933130 0.782188 Li\n0.654135 0.066870 0.217812 Li\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.251287 0.255471 0.252228 Cr\n0.748713 0.744529 0.747772 Cr\n0.848117 0.200173 0.976120 P\n0.351647 0.702311 0.474243 P\n0.151883 0.799827 0.023880 P\n0.648353 0.297689 0.525757 P\n0.961590 0.901178 0.246160 H\n0.038410 0.098822 0.753840 H\n0.434598 0.403739 0.743321 H\n0.565402 0.596261 0.256679 H\n0.772271 0.528572 0.596355 O\n0.890964 0.697035 0.074947 O\n0.868680 0.210025 0.560625 O\n0.912981 0.239330 0.131649 O\n0.087019 0.760670 0.868351 O\n0.012145 0.965918 0.686984 O\n0.987855 0.034082 0.313016 O\n0.227729 0.471428 0.403645 O\n0.109036 0.302965 0.925053 O\n0.380402 0.723562 0.064039 O\n0.131320 0.789975 0.439375 O\n0.391236 0.199270 0.582079 O\n0.283587 0.030955 0.105229 O\n0.491329 0.464344 0.180034 O\n0.508671 0.535656 0.819966 O\n0.431857 0.761619 0.632101 O\n0.568143 0.238381 0.367899 O\n0.619598 0.276438 0.935961 O\n0.608764 0.800730 0.417921 O\n0.716413 0.969045 0.894771 O\n",
"nsites": 34,
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"elements": [
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],
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"formula_full": "Li2 V2 Cr2 P4 H4 O20",
"formula_reduced": "LiVCrP2(HO5)2",
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"energy": -257.15903305,
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},
{
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"structure_string": "Cs4 Hg2 C4 S2 I8 O2\n1.0\n8.597052 0.000000 0.000000\n2.355096 9.707393 0.000000\n3.334720 0.880604 11.214884\nCs Hg C S I O\n4 2 4 2 8 2\ndirect\n0.830186 0.325468 0.083947 Cs\n0.169814 0.674532 0.916053 Cs\n0.263721 0.716925 0.389170 Cs\n0.736279 0.283075 0.610830 Cs\n0.280374 0.285104 0.232930 Hg\n0.719626 0.714896 0.767070 Hg\n0.292594 0.035132 0.772064 C\n0.707406 0.964868 0.227936 C\n0.450088 0.992609 0.742424 C\n0.549912 0.007391 0.257576 C\n0.101522 0.113267 0.778323 S\n0.898478 0.886733 0.221677 S\n0.053490 0.107693 0.333403 I\n0.946510 0.892307 0.666597 I\n0.982154 0.542756 0.273884 I\n0.017846 0.457244 0.726116 I\n0.414567 0.305250 0.986353 I\n0.585433 0.694750 0.013647 I\n0.472158 0.330467 0.377622 I\n0.527842 0.669533 0.622378 I\n0.995246 0.117956 0.902397 O\n0.004754 0.882044 0.097603 O\n",
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"formula_full": "Cs4 Hg2 C4 S2 I8 O2",
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},
{
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"structure_string": "Li6 Mn2 V2 P4 H4 O20\n1.0\n4.842520 -2.101602 5.037738\n6.082461 1.934697 -4.854320\n-2.046461 7.329879 0.038277\nLi Mn V P H O\n6 2 2 4 4 20\ndirect\n0.300574 0.832709 0.849087 Li\n0.800674 0.332643 0.849075 Li\n0.609484 0.820648 0.797852 Li\n0.109400 0.320693 0.797769 Li\n0.417776 0.177773 0.169342 Li\n0.917857 0.677679 0.169421 Li\n0.504698 0.497777 0.010561 Mn\n0.004767 0.997854 0.010714 Mn\n0.494309 0.503769 0.494236 V\n0.994329 0.003725 0.494361 V\n0.528792 0.848577 0.234548 P\n0.028681 0.348597 0.234509 P\n0.474954 0.149762 0.773940 P\n0.975048 0.649739 0.774009 P\n0.200541 0.854722 0.356930 H\n0.700546 0.354944 0.356727 H\n0.791871 0.125590 0.639174 H\n0.291845 0.625406 0.639137 H\n0.442357 0.615434 0.708436 O\n0.942362 0.115373 0.708571 O\n0.489195 0.735305 0.380501 O\n0.989319 0.235274 0.380574 O\n0.321351 0.009516 0.667480 O\n0.821512 0.509434 0.667518 O\n0.322297 0.938336 0.085340 O\n0.822141 0.438267 0.085237 O\n0.604895 0.745970 0.106554 O\n0.104889 0.245986 0.106578 O\n0.393035 0.253009 0.895014 O\n0.893117 0.753011 0.895007 O\n0.681240 0.057785 0.905910 O\n0.181342 0.557866 0.905941 O\n0.675616 0.990088 0.340903 O\n0.175417 0.490223 0.340757 O\n0.519516 0.271836 0.635663 O\n0.019472 0.771808 0.635616 O\n0.553904 0.387741 0.295335 O\n0.053982 0.887824 0.295387 O\n",
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],
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"formula_full": "Li6 Mn2 V2 P4 H4 O20",
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},
{
"id": "mp-607785",
"created_at": "2022-09-04T14:46:24.275987Z",
"structure_string": "Rb12 Li2 Nd22 Se24 Cl32 O72\n1.0\n-8.009616 8.009616 12.578987\n8.009616 -8.009616 12.578987\n8.009616 8.009616 -12.578987\nRb Li Nd Se Cl O\n12 2 22 24 32 72\ndirect\n0.629666 0.620258 0.249924 Rb\n0.379742 0.629666 0.009407 Rb\n0.876655 0.376655 0.253309 Rb\n0.123345 0.623345 0.746691 Rb\n0.623345 0.876655 0.500000 Rb\n0.870334 0.120258 0.990593 Rb\n0.620258 0.370334 0.990593 Rb\n0.129666 0.879742 0.009407 Rb\n0.120258 0.129666 0.249924 Rb\n0.370334 0.379742 0.750076 Rb\n0.879742 0.870334 0.750076 Rb\n0.376655 0.123345 0.500000 Rb\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.996679 0.254160 0.500000 Nd\n0.254160 0.754160 0.257480 Nd\n0.250000 0.507048 0.257048 Nd\n0.250000 0.250000 0.000000 Nd\n0.007048 0.750000 0.257048 Nd\n0.500000 0.000000 0.000000 Nd\n0.503321 0.003321 0.257480 Nd\n0.000000 0.000000 0.500000 Nd\n0.245840 0.503321 0.500000 Nd\n0.750000 0.492952 0.742952 Nd\n0.992952 0.250000 0.742952 Nd\n0.250000 0.992952 0.742952 Nd\n0.745840 0.245840 0.742520 Nd\n0.750000 0.750000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.754160 0.496679 0.500000 Nd\n0.750000 0.007048 0.257048 Nd\n0.003321 0.745840 0.500000 Nd\n0.000000 0.500000 0.000000 Nd\n0.496679 0.996679 0.742520 Nd\n0.492952 0.750000 0.742952 Nd\n0.507048 0.250000 0.257048 Nd\n0.779406 0.063769 0.500000 Se\n0.010741 0.281683 0.972030 Se\n0.279406 0.779406 0.715637 Se\n0.936231 0.436231 0.715637 Se\n0.961289 0.989259 0.270943 Se\n0.809653 0.781683 0.270943 Se\n0.218317 0.489259 0.027970 Se\n0.461289 0.190347 0.972030 Se\n0.720594 0.220594 0.284363 Se\n0.038711 0.010741 0.729057 Se\n0.190347 0.218317 0.729057 Se\n0.989259 0.718317 0.027970 Se\n0.436231 0.720594 0.500000 Se\n0.510741 0.538711 0.729057 Se\n0.489259 0.461289 0.270943 Se\n0.220594 0.936231 0.500000 Se\n0.309653 0.038711 0.027970 Se\n0.690347 0.961289 0.972030 Se\n0.538711 0.809653 0.027970 Se\n0.281683 0.309653 0.270943 Se\n0.718317 0.690347 0.729057 Se\n0.781683 0.510741 0.972030 Se\n0.563769 0.279406 0.500000 Se\n0.063769 0.563769 0.284363 Se\n0.815624 0.315624 0.977786 Cl\n0.423422 0.923422 0.500000 Cl\n0.422761 0.422761 0.000000 Cl\n0.837838 0.815624 0.500000 Cl\n0.576578 0.076578 0.500000 Cl\n0.690585 0.432579 0.273489 Cl\n0.432579 0.159090 0.741993 Cl\n0.162162 0.184376 0.500000 Cl\n0.577239 0.577239 0.000000 Cl\n0.922761 0.922761 0.000000 Cl\n0.662162 0.162162 0.977786 Cl\n0.076578 0.576578 0.500000 Cl\n0.184376 0.684376 0.022214 Cl\n0.417097 0.690585 0.258007 Cl\n0.917097 0.659090 0.726511 Cl\n0.077239 0.077239 0.000000 Cl\n0.567421 0.840910 0.258007 Cl\n0.840910 0.582903 0.273489 Cl\n0.582903 0.309415 0.741993 Cl\n0.340910 0.067421 0.258007 Cl\n0.190585 0.917097 0.258007 Cl\n0.659090 0.932579 0.741993 Cl\n0.315624 0.337838 0.500000 Cl\n0.932579 0.190585 0.273489 Cl\n0.082903 0.340910 0.273489 Cl\n0.923422 0.423422 0.500000 Cl\n0.337838 0.837838 0.022214 Cl\n0.809415 0.082903 0.741993 Cl\n0.309415 0.567421 0.726511 Cl\n0.067421 0.809415 0.726511 Cl\n0.159090 0.417097 0.726511 Cl\n0.684376 0.662162 0.500000 Cl\n0.923084 0.594005 0.912765 O\n0.440992 0.063143 0.869586 O\n0.063857 0.683209 0.376229 O\n0.071405 0.693557 0.130414 O\n0.489682 0.818760 0.912765 O\n0.683209 0.306980 0.619352 O\n0.337982 0.175925 0.913055 O\n0.405995 0.318760 0.329079 O\n0.575074 0.662018 0.837943 O\n0.175925 0.262869 0.837943 O\n0.312372 0.936143 0.619352 O\n0.405292 0.625582 0.500000 O\n0.806443 0.428595 0.869586 O\n0.063143 0.193557 0.622152 O\n0.559008 0.936857 0.130414 O\n0.905995 0.576916 0.087235 O\n0.262869 0.424926 0.086945 O\n0.187628 0.806980 0.623771 O\n0.237131 0.324075 0.162057 O\n0.625582 0.125582 0.220290 O\n0.662018 0.824075 0.086945 O\n0.594005 0.681240 0.670921 O\n0.075074 0.237131 0.913055 O\n0.436143 0.812372 0.619352 O\n0.737131 0.575074 0.913055 O\n0.510318 0.181240 0.087235 O\n0.316791 0.693020 0.380648 O\n0.874418 0.094708 0.500000 O\n0.837982 0.924926 0.162057 O\n0.076916 0.405995 0.087235 O\n0.576916 0.489682 0.670921 O\n0.693557 0.563143 0.622152 O\n0.594708 0.374418 0.500000 O\n0.928595 0.306443 0.869586 O\n0.094005 0.423084 0.912765 O\n0.306443 0.436857 0.377848 O\n0.693020 0.312372 0.376229 O\n0.424926 0.337982 0.162057 O\n0.936143 0.316791 0.623771 O\n0.675925 0.837982 0.913055 O\n0.094708 0.594708 0.220290 O\n0.436857 0.059008 0.130414 O\n0.193557 0.571405 0.130414 O\n0.905292 0.405292 0.779710 O\n0.318760 0.989682 0.912765 O\n0.681240 0.010318 0.087235 O\n0.818760 0.905995 0.329079 O\n0.936857 0.806443 0.377848 O\n0.762869 0.675925 0.837943 O\n0.687628 0.063857 0.380648 O\n0.816791 0.436143 0.623771 O\n0.324075 0.162018 0.086945 O\n0.563857 0.187628 0.380648 O\n0.306980 0.687628 0.623771 O\n0.183209 0.563857 0.376229 O\n0.940992 0.071405 0.377848 O\n0.563143 0.940992 0.869586 O\n0.571405 0.440992 0.377848 O\n0.824075 0.737131 0.162057 O\n0.125582 0.905292 0.500000 O\n0.812372 0.193020 0.376229 O\n0.193020 0.816791 0.380648 O\n0.806980 0.183209 0.619352 O\n0.374418 0.874418 0.779710 O\n0.010318 0.923084 0.329079 O\n0.428595 0.559008 0.622152 O\n0.181240 0.094005 0.670921 O\n0.059008 0.928595 0.622152 O\n0.989682 0.076916 0.670921 O\n0.924926 0.762869 0.086945 O\n0.162018 0.075074 0.837943 O\n0.423084 0.510318 0.329079 O\n",
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],
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"formula_full": "Rb12 Li2 Nd22 Se24 Cl32 O72",
"formula_reduced": "Rb6LiNd11Se12(Cl4O9)4",
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},
{
"id": "mp-1221241",
"created_at": "2022-09-04T14:46:24.749128Z",
"structure_string": "Na1 Mg6 Al3 Si6 B3 O30\n1.0\n0.000000 0.000000 -8.001441\n0.000000 -9.989445 2.667147\n-8.651113 4.994722 2.667147\nNa Mg Al Si B O\n1 6 3 6 3 30\ndirect\n0.038334 0.000000 0.000000 Na\n0.078922 0.272900 0.635267 Mg\n0.443655 0.364733 0.637633 Mg\n0.806022 0.362367 0.727100 Mg\n0.070505 0.632533 0.255215 Mg\n0.815290 0.744785 0.377319 Mg\n0.437972 0.622681 0.367467 Mg\n0.815420 0.155423 0.832822 Al\n0.982597 0.167178 0.322601 Al\n0.659996 0.677399 0.844577 Al\n0.430939 0.810915 0.178630 Si\n0.252308 0.821370 0.632285 Si\n0.620023 0.367715 0.189085 Si\n0.426699 0.187883 0.821612 Si\n0.605086 0.178388 0.366270 Si\n0.238816 0.633730 0.812117 Si\n0.818202 0.831722 0.170305 B\n0.647897 0.829695 0.661417 B\n0.986480 0.338583 0.168278 B\n0.708557 0.515141 0.805191 O\n0.903367 0.194809 0.709950 O\n0.193416 0.290050 0.484859 O\n0.701100 0.807159 0.531009 O\n0.170091 0.468991 0.276150 O\n0.893941 0.723850 0.192841 O\n0.465470 0.993479 0.267722 O\n0.197748 0.732278 0.725757 O\n0.471991 0.274243 0.006521 O\n0.637237 0.794776 0.203440 O\n0.433797 0.796560 0.591336 O\n0.842461 0.408664 0.205224 O\n0.625956 0.212516 0.799526 O\n0.826431 0.200474 0.412990 O\n0.413440 0.587010 0.787484 O\n0.794428 0.833276 0.029203 O\n0.765225 0.970797 0.804073 O\n0.961152 0.195927 0.166724 O\n0.948363 0.981790 0.306318 O\n0.642045 0.693682 0.675472 O\n0.966573 0.324528 0.018210 O\n0.301483 0.748525 0.997177 O\n0.304306 0.002823 0.751349 O\n0.552957 0.248651 0.251475 O\n0.322804 0.716394 0.246821 O\n0.075983 0.753179 0.469572 O\n0.606411 0.530428 0.283606 O\n0.315788 0.258662 0.734601 O\n0.581187 0.265399 0.524061 O\n0.057126 0.475939 0.741338 O\n",
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"formula_full": "Na1 Mg6 Al3 Si6 B3 O30",
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},
{
"id": "mp-1204966",
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"structure_string": "Cd3 Co2 H44 Br12 N12 O4\n1.0\n9.116084 0.000000 0.000000\n1.056453 9.058725 0.000000\n0.149944 4.570614 11.991038\nCd Co H Br N O\n3 2 44 12 12 4\ndirect\n0.879992 0.642367 0.339072 Cd\n0.120008 0.357633 0.660928 Cd\n0.500000 0.500000 0.500000 Cd\n0.701228 0.821163 0.796975 Co\n0.298772 0.178837 0.203025 Co\n0.799923 0.968996 0.603819 H\n0.200077 0.031004 0.396181 H\n0.868047 0.781702 0.643136 H\n0.131953 0.218298 0.356864 H\n0.695654 0.837947 0.594660 H\n0.304346 0.162053 0.405340 H\n0.498639 0.981442 0.651011 H\n0.501361 0.018558 0.348989 H\n0.422622 0.849791 0.755840 H\n0.577378 0.150209 0.244160 H\n0.465109 0.014460 0.766806 H\n0.534891 0.985540 0.233194 H\n0.926158 0.608795 0.857349 H\n0.073842 0.391205 0.142651 H\n0.982946 0.784653 0.816649 H\n0.017054 0.215347 0.183351 H\n0.916271 0.710379 0.941574 H\n0.083729 0.289621 0.058426 H\n0.860050 0.048503 0.755249 H\n0.139950 0.951497 0.244751 H\n0.683678 0.120880 0.741986 H\n0.316322 0.879120 0.258014 H\n0.762161 0.037920 0.867959 H\n0.237839 0.962080 0.132041 H\n0.695318 0.574500 0.744483 H\n0.304682 0.425500 0.255517 H\n0.679298 0.526328 0.881454 H\n0.320702 0.473672 0.118546 H\n0.535218 0.612437 0.797534 H\n0.464782 0.387563 0.202466 H\n0.513790 0.761629 0.948165 H\n0.486210 0.238371 0.051835 H\n0.675259 0.674889 0.006134 H\n0.324741 0.325111 0.993866 H\n0.632850 0.867535 0.978856 H\n0.367150 0.132465 0.021144 H\n0.836917 0.307600 0.395681 H\n0.163083 0.692400 0.604319 H\n0.262356 0.876520 0.963698 H\n0.737644 0.123480 0.036302 H\n0.207077 0.057254 0.917340 H\n0.792923 0.942746 0.082660 H\n0.835204 0.380892 0.266699 H\n0.164796 0.619108 0.733301 H\n0.422215 0.328376 0.723204 Br\n0.577785 0.671624 0.276796 Br\n0.806830 0.496979 0.562170 Br\n0.193170 0.503021 0.437830 Br\n0.911681 0.927993 0.347076 Br\n0.088319 0.072007 0.652924 Br\n0.988566 0.699882 0.131584 Br\n0.011434 0.300118 0.868416 Br\n0.288204 0.638854 0.908462 Br\n0.711796 0.361146 0.091538 Br\n0.425165 0.780033 0.530122 Br\n0.574835 0.219967 0.469878 Br\n0.774502 0.856175 0.644151 N\n0.225498 0.143825 0.355849 N\n0.501634 0.926750 0.736389 N\n0.498366 0.073250 0.263611 N\n0.901191 0.720895 0.859382 N\n0.098809 0.279105 0.140618 N\n0.757784 0.028374 0.790173 N\n0.242216 0.971626 0.209827 N\n0.647628 0.612185 0.804979 N\n0.352372 0.387815 0.195021 N\n0.623677 0.778162 0.948769 N\n0.376323 0.221838 0.051231 N\n0.895002 0.368404 0.333533 O\n0.104998 0.631596 0.666467 O\n0.280685 0.978081 0.968908 O\n0.719315 0.021919 0.031092 O\n",
"nsites": 77,
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"elements": [
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],
"chemical_system": "Br-Cd-Co-H-N-O",
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"density_atomic": 0.0777604117919425,
"volume": 990.2210935562292,
"volume_molar": 7.744481570021742,
"formula_full": "Cd3 Co2 H44 Br12 N12 O4",
"formula_reduced": "Cd3Co2H44Br12(N3O)4",
"formula_anonymous": "A2B3C4D12E12F44",
"energy": -364.71795772,
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"updated_at": "2021-11-28T01:37:31.717000Z",
"spacegroup": 2
}
]
}