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{
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{
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{
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"structure_string": "Li2 Sn2 Cl6\n1.0\n6.442671 -3.501020 0.000000\n6.442671 3.501020 0.000000\n4.540177 0.000000 5.757773\nLi Sn Cl\n2 2 6\ndirect\n0.693998 0.693998 0.693998 Li\n0.193998 0.193998 0.193998 Li\n0.998280 0.998280 0.998280 Sn\n0.498280 0.498280 0.498280 Sn\n0.027889 0.412657 0.838676 Cl\n0.412657 0.838676 0.027889 Cl\n0.838676 0.027889 0.412657 Cl\n0.527889 0.338676 0.912657 Cl\n0.912657 0.527889 0.338676 Cl\n0.338676 0.912657 0.527889 Cl\n",
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"updated_at": "2021-11-28T01:39:12.125000Z",
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},
{
"id": "mp-1225732",
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"structure_string": "Er4 V2 Fe2 O12\n1.0\n5.613714 0.000000 0.000000\n0.000000 5.231414 0.000000\n0.000000 5.159910 7.539820\nEr V Fe O\n4 2 2 12\ndirect\n0.926779 0.226401 0.751978 Er\n0.426779 0.773599 0.748022 Er\n0.073221 0.773599 0.248022 Er\n0.573221 0.226401 0.251978 Er\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.541575 0.368054 0.746573 O\n0.041575 0.631946 0.753427 O\n0.458425 0.631946 0.253427 O\n0.958425 0.368054 0.246573 O\n0.689235 0.134939 0.557248 O\n0.189235 0.865061 0.942752 O\n0.306320 0.257661 0.056461 O\n0.806320 0.742339 0.443539 O\n0.310765 0.865061 0.442752 O\n0.810765 0.134939 0.057248 O\n0.693680 0.742339 0.943539 O\n0.193680 0.257661 0.556461 O\n",
"nsites": 20,
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"formula_full": "Er4 V2 Fe2 O12",
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"spacegroup": 14
},
{
"id": "mp-1026396",
"created_at": "2022-09-04T14:48:25.342530Z",
"structure_string": "K1 Li1 Mg14\n1.0\n6.619090 0.000000 0.000000\n-3.309545 5.732299 -0.000000\n-0.000000 0.000000 10.360707\nK Li Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 K\n0.166667 0.333333 0.625000 Li\n0.172780 0.836390 0.125000 Mg\n0.167120 0.833560 0.625000 Mg\n0.663610 0.327220 0.125000 Mg\n0.666440 0.332880 0.625000 Mg\n0.663610 0.836390 0.125000 Mg\n0.666440 0.833560 0.625000 Mg\n0.337211 0.162789 0.386354 Mg\n0.337211 0.162789 0.863646 Mg\n0.337211 0.674422 0.386354 Mg\n0.337211 0.674422 0.863646 Mg\n0.825578 0.162789 0.386354 Mg\n0.825578 0.162789 0.863646 Mg\n0.833333 0.666667 0.371173 Mg\n0.833333 0.666667 0.878827 Mg\n",
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"elements": [
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],
"chemical_system": "K-Li-Mg",
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"formula_full": "K1 Li1 Mg14",
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"updated_at": "2021-11-28T01:39:41.899000Z",
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},
{
"id": "mp-11749",
"created_at": "2022-09-04T14:48:25.343301Z",
"structure_string": "Tm10 Si4 Sb4\n1.0\n3.867731 -7.474599 0.000000\n3.867731 7.474599 0.000000\n0.000000 0.000000 7.758595\nTm Si Sb\n10 4 4\ndirect\n0.540153 0.789780 0.164453 Tm\n0.289780 0.040153 0.335547 Tm\n0.210220 0.459847 0.835547 Tm\n0.959847 0.710220 0.664453 Tm\n0.710220 0.959847 0.664453 Tm\n0.459847 0.210220 0.835547 Tm\n0.789780 0.540153 0.164453 Tm\n0.040153 0.289780 0.335547 Tm\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Tm\n0.633428 0.633428 0.867795 Si\n0.133428 0.133428 0.632205 Si\n0.866572 0.866572 0.367795 Si\n0.366572 0.366572 0.132205 Si\n0.293890 0.706110 0.500000 Sb\n0.206110 0.793890 0.000000 Sb\n0.706110 0.293890 0.500000 Sb\n0.793890 0.206110 0.000000 Sb\n",
"nsites": 18,
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"elements": [
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"density": 8.471987425616698,
"density_atomic": 0.040125020512940396,
"volume": 448.59790150624264,
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"formula_full": "Tm10 Si4 Sb4",
"formula_reduced": "Tm5(SiSb)2",
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"updated_at": "2021-11-28T01:39:36.129000Z",
"spacegroup": 64
},
{
"id": "mp-867275",
"created_at": "2022-09-04T14:48:25.466418Z",
"structure_string": "Be1 V1 Os2\n1.0\n0.000000 2.935675 2.935675\n2.935675 0.000000 2.935675\n2.935675 2.935675 0.000000\nBe V Os\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
"nsites": 4,
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"elements": [
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"density": 14.45293271727914,
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"volume": 50.600396385421334,
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"formula_full": "Be1 V1 Os2",
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"updated_at": "2021-11-28T01:39:09.102000Z",
"spacegroup": 225
},
{
"id": "mp-21186",
"created_at": "2022-09-04T14:48:25.644861Z",
"structure_string": "Mn3 Rh1 N1\n1.0\n4.815530 0.000000 0.000000\n0.000000 4.815530 0.000000\n0.000000 0.000000 4.815530\nMn Rh N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Rh\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
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"density": 4.189327037303243,
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"volume": 111.66891035049937,
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"formula_full": "Mn3 Rh1 N1",
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"spacegroup": 221
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{
"id": "mp-1195275",
"created_at": "2022-09-04T14:48:25.352045Z",
"structure_string": "Rb8 H24 C8 N16 O8\n1.0\n7.359182 0.000000 0.000000\n0.000000 7.629613 0.000000\n0.000000 0.000000 14.280165\nRb H C N O\n8 24 8 16 8\ndirect\n0.395101 0.957507 0.189483 Rb\n0.895101 0.542493 0.810517 Rb\n0.604899 0.457507 0.310517 Rb\n0.104899 0.042493 0.689483 Rb\n0.604899 0.042493 0.810517 Rb\n0.104899 0.457507 0.189483 Rb\n0.395101 0.542493 0.689483 Rb\n0.895101 0.957507 0.310517 Rb\n0.889402 0.910360 0.962459 H\n0.389402 0.589640 0.037541 H\n0.110598 0.410360 0.537541 H\n0.610598 0.089640 0.462459 H\n0.110598 0.089640 0.037541 H\n0.610598 0.410360 0.962459 H\n0.889402 0.589640 0.462459 H\n0.389402 0.910360 0.537541 H\n0.714980 0.759833 0.977449 H\n0.214980 0.740167 0.022551 H\n0.285020 0.259833 0.522551 H\n0.785020 0.240167 0.477449 H\n0.285020 0.240167 0.022551 H\n0.785020 0.259833 0.977449 H\n0.714980 0.740167 0.477449 H\n0.214980 0.759833 0.522551 H\n0.671124 0.646939 0.119635 H\n0.171124 0.853061 0.880365 H\n0.328876 0.146939 0.380365 H\n0.828876 0.353061 0.619635 H\n0.328876 0.353061 0.880365 H\n0.828876 0.146939 0.119635 H\n0.671124 0.853061 0.619635 H\n0.171124 0.646939 0.380365 H\n0.880922 0.794084 0.093063 C\n0.380922 0.705916 0.906937 C\n0.119078 0.294084 0.406937 C\n0.619078 0.205916 0.593063 C\n0.119078 0.205916 0.906937 C\n0.619078 0.294084 0.093063 C\n0.880922 0.705916 0.593063 C\n0.380922 0.794084 0.406937 C\n0.840088 0.802525 0.997510 N\n0.340088 0.697475 0.002490 N\n0.159912 0.302525 0.502490 N\n0.659912 0.197475 0.497510 N\n0.159912 0.197475 0.002490 N\n0.659912 0.302525 0.997510 N\n0.840088 0.697475 0.497510 N\n0.340088 0.802525 0.502490 N\n0.780314 0.702403 0.153159 N\n0.280314 0.797597 0.846841 N\n0.219686 0.202403 0.346841 N\n0.719686 0.297597 0.653159 N\n0.219686 0.297597 0.846841 N\n0.719686 0.202403 0.153159 N\n0.780314 0.797597 0.653159 N\n0.280314 0.702403 0.346841 N\n0.027911 0.874898 0.118821 O\n0.527911 0.625102 0.881179 O\n0.972089 0.374898 0.381179 O\n0.472089 0.125102 0.618821 O\n0.972089 0.125102 0.881179 O\n0.472089 0.374898 0.118821 O\n0.027911 0.625102 0.618821 O\n0.527911 0.874898 0.381179 O\n",
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"density": 2.3943470162265936,
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"volume_molar": 7.544599789142584,
"formula_full": "Rb8 H24 C8 N16 O8",
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"energy": -388.62141903,
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{
"id": "mp-26131",
"created_at": "2022-09-04T14:48:25.357478Z",
"structure_string": "Li2 Mo2 P8 O24\n1.0\n4.221809 8.933765 0.000000\n-4.221809 8.933765 0.000000\n0.000000 9.635298 5.982746\nLi Mo P O\n2 2 8 24\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.196142 0.803858 0.250000 Mo\n0.803858 0.196142 0.750000 Mo\n0.295902 0.265449 0.462506 P\n0.490807 0.013871 0.298960 P\n0.704098 0.734551 0.537494 P\n0.509193 0.986129 0.701040 P\n0.013871 0.490807 0.798960 P\n0.265449 0.295902 0.962506 P\n0.734551 0.704098 0.037494 P\n0.986129 0.509193 0.201040 P\n0.698465 0.025004 0.617008 O\n0.108453 0.134698 0.671704 O\n0.301535 0.974996 0.382992 O\n0.891547 0.865302 0.328296 O\n0.551120 0.813222 0.480125 O\n0.054965 0.695660 0.572544 O\n0.748305 0.498305 0.660834 O\n0.553825 0.785648 0.715869 O\n0.865302 0.891547 0.828296 O\n0.501695 0.251695 0.839166 O\n0.214352 0.446175 0.784131 O\n0.974996 0.301535 0.882992 O\n0.186778 0.448880 0.019875 O\n0.304340 0.945035 0.927456 O\n0.695660 0.054965 0.072544 O\n0.813222 0.551120 0.980125 O\n0.025004 0.698465 0.117008 O\n0.785648 0.553825 0.215869 O\n0.498305 0.748305 0.160834 O\n0.134698 0.108453 0.171704 O\n0.446175 0.214352 0.284131 O\n0.251695 0.501695 0.339166 O\n0.945035 0.304340 0.427456 O\n0.448880 0.186778 0.519875 O\n",
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{
"id": "mp-1209284",
"created_at": "2022-09-04T14:48:25.370680Z",
"structure_string": "Re12 Te16 Br12\n1.0\n9.573986 0.000000 0.000000\n1.252551 9.511307 0.000000\n1.338166 1.175010 13.555710\nRe Te Br\n12 16 12\ndirect\n0.689378 0.468273 0.944464 Re\n0.310622 0.531727 0.055536 Re\n0.439081 0.422185 0.890426 Re\n0.560919 0.577815 0.109574 Re\n0.889116 0.182237 0.500225 Re\n0.110884 0.817763 0.499775 Re\n0.480361 0.682640 0.932254 Re\n0.519639 0.317360 0.067746 Re\n0.834622 0.913905 0.506664 Re\n0.165378 0.086095 0.493336 Re\n0.989809 0.988049 0.640591 Re\n0.010191 0.011951 0.359409 Re\n0.737032 0.727647 0.988104 Te\n0.262968 0.272353 0.011896 Te\n0.272442 0.892998 0.636344 Te\n0.727558 0.107002 0.363656 Te\n0.224389 0.637610 0.875119 Te\n0.775611 0.362390 0.124881 Te\n0.952472 0.737751 0.366742 Te\n0.047528 0.262249 0.633258 Te\n0.293597 0.913945 0.353027 Te\n0.706403 0.086055 0.646973 Te\n0.606966 0.583766 0.762994 Te\n0.393034 0.416234 0.237006 Te\n0.934068 0.716394 0.652334 Te\n0.065932 0.283606 0.347666 Te\n0.652305 0.204815 0.900259 Te\n0.347695 0.795185 0.099741 Te\n0.448169 0.935666 0.848312 Br\n0.551831 0.064334 0.151688 Br\n0.637693 0.680653 0.258290 Br\n0.362307 0.319347 0.741710 Br\n0.608042 0.795701 0.516056 Br\n0.391958 0.204299 0.483944 Br\n0.945089 0.421476 0.867847 Br\n0.054911 0.578524 0.132153 Br\n0.979843 0.976968 0.830031 Br\n0.020157 0.023032 0.169969 Br\n0.741117 0.422267 0.498935 Br\n0.258883 0.577733 0.501065 Br\n",
"nsites": 40,
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"elements": [
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"Te",
"Br"
],
"chemical_system": "Br-Re-Te",
"density": 7.042143733738746,
"density_atomic": 0.032404455936682466,
"volume": 1234.398135804503,
"volume_molar": 18.584298319240784,
"formula_full": "Re12 Te16 Br12",
"formula_reduced": "Re3Te4Br3",
"formula_anonymous": "A3B3C4",
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:39.756000Z",
"spacegroup": 2
},
{
"id": "mp-778244",
"created_at": "2022-09-04T14:48:25.373334Z",
"structure_string": "Li6 V8 O6 F18\n1.0\n5.233751 0.000000 0.000000\n-2.588614 -4.901476 0.000000\n-2.430853 0.451720 -17.072796\nLi V O F\n6 8 6 18\ndirect\n0.321075 0.106192 0.553462 Li\n0.175130 0.163644 0.197275 Li\n0.201513 0.676952 0.702778 Li\n0.951974 0.561202 0.323807 Li\n0.912170 0.040151 0.824949 Li\n0.416847 0.777919 0.070485 Li\n0.499803 0.219636 0.749482 V\n0.222468 0.100032 0.374971 V\n0.259540 0.629176 0.875828 V\n0.008434 0.036482 0.994851 V\n0.993589 0.515024 0.498136 V\n0.741891 0.404194 0.126683 V\n0.541713 0.759895 0.250675 V\n0.725939 0.881094 0.627145 V\n0.539651 0.076566 0.653157 O\n0.484296 0.924006 0.808969 O\n0.036867 0.816475 0.441019 O\n0.044763 0.322372 0.933933 O\n0.945047 0.962263 0.281433 O\n0.537708 0.577395 0.156203 O\n0.478028 0.546623 0.685436 F\n0.431713 0.707847 0.533589 F\n0.433969 0.405853 0.835905 F\n0.928174 0.155744 0.097066 F\n0.067581 0.523328 0.222321 F\n0.562715 0.796917 0.973147 F\n0.039471 0.340829 0.403403 F\n0.039935 0.003029 0.723558 F\n0.009492 0.702035 0.064353 F\n0.000837 0.187305 0.562454 F\n0.493435 0.063468 0.183288 F\n0.441273 0.195984 0.035105 F\n0.949309 0.451546 0.777435 F\n0.952513 0.672877 0.599160 F\n0.044980 0.841291 0.904496 F\n0.552369 0.289361 0.471531 F\n0.514867 0.420990 0.313107 F\n0.406640 0.874457 0.338206 F\n",
"nsites": 38,
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"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.363562021741124,
"density_atomic": 0.08676388863189743,
"volume": 437.9702270055917,
"volume_molar": 6.940837778202175,
"formula_full": "Li6 V8 O6 F18",
"formula_reduced": "Li3V4(OF3)3",
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"energy": -260.6034778,
"energy_per_atom": -6.857986257894737,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:42.252000Z",
"spacegroup": 1
},
{
"id": "mp-1195191",
"created_at": "2022-09-04T14:48:25.383778Z",
"structure_string": "Mo4 H66 C26 S4 N8 Cl6 O10\n1.0\n9.137122 0.000000 0.000000\n2.532176 12.228904 0.000000\n3.713647 3.676626 14.037422\nMo H C S N Cl O\n4 66 26 4 8 6 10\ndirect\n0.241223 0.797855 0.747021 Mo\n0.758777 0.202145 0.252979 Mo\n0.289444 0.542965 0.692947 Mo\n0.710556 0.457035 0.307053 Mo\n0.974693 0.901322 0.916718 H\n0.025307 0.098678 0.083282 H\n0.760808 0.955262 0.002284 H\n0.239192 0.044738 0.997716 H\n0.597562 0.911345 0.984221 H\n0.402438 0.088655 0.015779 H\n0.672793 0.842254 0.088983 H\n0.327207 0.157746 0.911017 H\n0.724982 0.645729 0.037641 H\n0.275018 0.354271 0.962359 H\n0.630230 0.727120 0.943265 H\n0.369770 0.272880 0.056735 H\n0.821731 0.656905 0.915937 H\n0.178269 0.343095 0.084063 H\n0.139012 0.304138 0.774641 H\n0.860988 0.695862 0.225359 H\n0.840214 0.489234 0.888123 H\n0.159786 0.510766 0.111877 H\n0.699165 0.422883 0.867376 H\n0.300835 0.577117 0.132624 H\n0.770536 0.368542 0.975303 H\n0.229464 0.631458 0.024697 H\n0.990147 0.176291 0.821595 H\n0.009853 0.823709 0.178405 H\n0.849650 0.179201 0.929345 H\n0.150350 0.820799 0.070655 H\n0.796467 0.236630 0.816073 H\n0.203533 0.763370 0.183927 H\n0.309798 0.529043 0.476964 H\n0.690202 0.470957 0.523036 H\n0.029310 0.336641 0.600134 H\n0.970690 0.663359 0.399866 H\n0.024994 0.304744 0.490963 H\n0.975006 0.695256 0.509037 H\n0.171223 0.233328 0.556008 H\n0.828777 0.766672 0.443992 H\n0.320896 0.336604 0.366029 H\n0.679104 0.663396 0.633971 H\n0.142377 0.421161 0.347019 H\n0.857623 0.578839 0.652981 H\n0.303270 0.485644 0.345090 H\n0.696730 0.514356 0.654910 H\n0.170313 0.051949 0.398508 H\n0.829687 0.948051 0.601492 H\n0.270958 0.986269 0.494462 H\n0.729042 0.013731 0.505538 H\n0.356206 0.086673 0.390889 H\n0.643794 0.913327 0.609111 H\n0.321943 0.763539 0.370784 H\n0.678057 0.236461 0.629216 H\n0.258335 0.797927 0.484467 H\n0.741665 0.202073 0.515533 H\n0.150129 0.861700 0.391940 H\n0.849871 0.138300 0.608060 H\n0.581581 0.955174 0.361145 H\n0.418419 0.044826 0.638855 H\n0.503937 0.853434 0.467013 H\n0.496063 0.146566 0.532987 H\n0.564823 0.815970 0.354550 H\n0.435177 0.184030 0.645450 H\n0.250069 0.999141 0.251587 H\n0.749931 0.000859 0.748413 H\n0.437037 0.037936 0.236775 H\n0.562963 0.962064 0.763225 H\n0.419920 0.899217 0.231404 H\n0.580080 0.100783 0.768596 H\n0.942887 0.821329 0.915216 C\n0.057113 0.178671 0.084784 C\n0.056782 0.367576 0.806056 C\n0.943218 0.632424 0.193944 C\n0.232520 0.468714 0.522846 C\n0.767480 0.531286 0.477154 C\n0.703157 0.882366 0.012376 C\n0.296843 0.117634 0.987624 C\n0.741204 0.701495 0.965124 C\n0.258796 0.298505 0.034876 C\n0.800546 0.408681 0.898696 C\n0.199454 0.591319 0.101304 C\n0.888367 0.225144 0.855052 C\n0.111633 0.774856 0.144948 C\n0.098280 0.314438 0.535311 C\n0.901720 0.685562 0.464689 C\n0.242213 0.412468 0.378407 C\n0.757787 0.587532 0.621593 C\n0.282674 0.020061 0.417174 C\n0.717326 0.979939 0.582826 C\n0.264568 0.829839 0.407328 C\n0.735432 0.170161 0.592672 C\n0.514705 0.884620 0.389618 C\n0.485295 0.115380 0.610382 C\n0.366541 0.969409 0.264077 C\n0.633459 0.030591 0.735923 C\n0.351479 0.606894 0.811409 S\n0.648521 0.393106 0.188591 S\n0.105306 0.711176 0.672993 S\n0.894694 0.288824 0.327007 S\n0.802373 0.802047 0.962544 N\n0.197627 0.197953 0.037456 N\n0.922239 0.335162 0.852422 N\n0.077761 0.664838 0.147578 N\n0.190621 0.403341 0.480307 N\n0.809379 0.596659 0.519693 N\n0.356921 0.926142 0.369715 N\n0.643079 0.073858 0.630285 N\n0.317255 0.858359 0.871766 Cl\n0.682745 0.141641 0.128234 Cl\n0.066431 0.982841 0.709756 Cl\n0.933569 0.017159 0.290244 Cl\n0.432873 0.349320 0.751341 Cl\n0.567127 0.650680 0.248659 Cl\n0.388060 0.842650 0.653175 O\n0.611940 0.157350 0.346825 O\n0.425910 0.584150 0.591793 O\n0.574090 0.415850 0.408207 O\n0.034170 0.755134 0.871382 O\n0.965830 0.244866 0.128618 O\n0.091635 0.463010 0.797795 O\n0.908365 0.536990 0.202205 O\n0.187907 0.461948 0.610955 O\n0.812093 0.538052 0.389045 O\n",
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"elements": [
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"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mo-N-O-S",
"density": 1.456307580180515,
"density_atomic": 0.0790564611163521,
"volume": 1568.4992503965213,
"volume_molar": 7.617518764388982,
"formula_full": "Mo4 H66 C26 S4 N8 Cl6 O10",
"formula_reduced": "Mo2H33C13S2N4Cl3O5",
"formula_anonymous": "A2B2C3D4E5F13G33",
"energy": -702.58760325,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:39:32.724000Z",
"spacegroup": 2
}
]
}