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{
"id": "mp-1217856",
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"structure_string": "Tb2 Ag2 H36 C40 N12 O24\n1.0\n6.918125 -0.230203 1.534442\n1.269402 11.946905 2.136113\n0.173049 -0.122399 14.650359\nTb Ag H C N O\n2 2 36 40 12 24\ndirect\n0.164739 0.019578 0.195421 Tb\n0.835261 0.980422 0.804579 Tb\n0.263054 0.422537 0.509128 Ag\n0.736946 0.577463 0.490872 Ag\n0.135572 0.853998 0.059984 H\n0.864428 0.146002 0.940017 H\n0.128636 0.390524 0.752121 H\n0.871364 0.609476 0.247879 H\n0.820854 0.170316 0.107551 H\n0.179146 0.829684 0.892449 H\n0.844233 0.288730 0.580032 H\n0.155767 0.711270 0.419968 H\n0.584504 0.931285 0.150625 H\n0.415496 0.068715 0.849375 H\n0.709329 0.094014 0.196956 H\n0.290671 0.905986 0.803044 H\n0.145397 0.061571 0.534456 H\n0.854603 0.938429 0.465544 H\n0.553095 0.924310 0.049467 H\n0.446905 0.075690 0.950533 H\n0.176578 0.435960 0.153107 H\n0.823422 0.564040 0.846893 H\n0.308851 0.640861 0.880025 H\n0.691149 0.359139 0.119975 H\n0.308141 0.284165 0.899755 H\n0.691859 0.715835 0.100245 H\n0.413855 0.809155 0.244251 H\n0.586145 0.190845 0.755749 H\n0.570797 0.230098 0.613562 H\n0.429203 0.769902 0.386438 H\n0.893669 0.276977 0.287788 H\n0.106331 0.723023 0.712212 H\n0.645760 0.171668 0.324212 H\n0.354240 0.828332 0.675788 H\n0.241129 0.761018 0.213264 H\n0.758871 0.238982 0.786736 H\n0.629650 0.559552 0.738485 H\n0.370350 0.440448 0.261515 H\n0.935564 0.903326 0.117048 H\n0.064436 0.096674 0.882952 H\n0.314843 0.074269 0.345050 C\n0.685157 0.925731 0.654950 C\n0.289667 0.358310 0.933943 C\n0.710333 0.641690 0.066057 C\n0.241955 0.348643 0.032569 C\n0.758045 0.651357 0.967431 C\n0.262301 0.432529 0.724500 C\n0.737699 0.567471 0.275500 C\n0.216370 0.444809 0.076086 C\n0.783630 0.555191 0.923914 C\n0.240200 0.550703 0.022049 C\n0.759800 0.449297 0.977951 C\n0.386092 0.115799 0.421190 C\n0.613908 0.884201 0.578810 C\n0.290344 0.559304 0.923171 C\n0.709656 0.440696 0.076829 C\n0.213107 0.656526 0.067110 C\n0.786893 0.343474 0.932890 C\n0.915633 0.297620 0.353600 C\n0.084367 0.702380 0.646400 C\n0.280206 0.103496 0.515195 C\n0.719794 0.896504 0.484805 C\n0.516920 0.521146 0.718316 C\n0.483080 0.478854 0.281684 C\n0.313863 0.463478 0.880768 C\n0.686137 0.536522 0.119232 C\n0.562268 0.166612 0.396756 C\n0.437732 0.833388 0.603244 C\n0.889938 0.303416 0.503274 C\n0.110062 0.696584 0.496726 C\n0.627296 0.209140 0.465634 C\n0.372704 0.790860 0.534366 C\n0.220788 0.234603 0.089499 C\n0.779212 0.765397 0.910501 C\n0.349754 0.143004 0.585073 C\n0.650246 0.856996 0.414927 C\n0.520768 0.198387 0.559001 C\n0.479232 0.801613 0.440999 C\n0.248536 0.123379 0.689003 C\n0.751464 0.876621 0.310997 C\n0.350642 0.455538 0.634663 N\n0.649358 0.544462 0.365337 N\n0.060387 0.353058 0.359807 N\n0.939613 0.646941 0.640193 N\n0.512202 0.511528 0.630607 N\n0.487798 0.488472 0.369393 N\n0.362202 0.472735 0.779540 N\n0.637798 0.527265 0.220460 N\n0.802757 0.265339 0.441805 N\n0.197243 0.734661 0.558195 N\n0.043202 0.356351 0.454968 N\n0.956798 0.643649 0.545032 N\n0.136279 0.056868 0.357883 O\n0.863721 0.943132 0.642117 O\n0.247318 0.148849 0.046530 O\n0.752682 0.851151 0.953470 O\n0.100574 0.066873 0.708158 O\n0.899426 0.933127 0.291842 O\n0.271781 0.814776 0.251641 O\n0.728219 0.185224 0.748359 O\n0.835086 0.125847 0.168883 O\n0.164914 0.874153 0.831117 O\n0.316765 0.161721 0.749746 O\n0.683235 0.838279 0.250254 O\n0.434383 0.057721 0.267467 O\n0.565617 0.942279 0.732533 O\n0.193268 0.647112 0.156319 O\n0.806732 0.352888 0.843681 O\n0.174662 0.224218 0.179403 O\n0.825338 0.775782 0.820597 O\n0.213257 0.748715 0.010463 O\n0.786743 0.251285 0.989537 O\n0.070284 0.921010 0.091509 O\n0.929716 0.078990 0.908491 O\n0.501296 0.961889 0.105368 O\n0.498704 0.038111 0.894632 O\n",
"nsites": 116,
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"elements": [
"Tb",
"Ag",
"H",
"C",
"N",
"O"
],
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"density": 2.1927522256896346,
"density_atomic": 0.09559528586495174,
"volume": 1213.448957764237,
"volume_molar": 6.29962105925132,
"formula_full": "Tb2 Ag2 H36 C40 N12 O24",
"formula_reduced": "TbAgH18C20(NO2)6",
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"energy": -803.04144873,
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"updated_at": "2021-11-28T01:35:50.755000Z",
"spacegroup": 2
},
{
"id": "mp-696990",
"created_at": "2022-09-04T14:39:32.093074Z",
"structure_string": "Na4 P4 H12 C8 N12 O16\n1.0\n12.664889 0.000000 0.000000\n0.000000 7.263853 0.000000\n0.000000 6.093461 7.236418\nNa P H C N O\n4 4 12 8 12 16\ndirect\n0.965697 0.300921 0.382747 Na\n0.534303 0.300921 0.882747 Na\n0.034303 0.699079 0.617253 Na\n0.465697 0.699079 0.117253 Na\n0.575813 0.843394 0.393653 P\n0.924187 0.843394 0.893653 P\n0.424187 0.156606 0.606347 P\n0.075813 0.156606 0.106347 P\n0.718045 0.798284 0.134662 H\n0.781955 0.798284 0.634662 H\n0.281955 0.201716 0.865338 H\n0.218045 0.201716 0.365338 H\n0.590391 0.171959 0.398772 H\n0.909609 0.171959 0.898772 H\n0.409609 0.828041 0.601228 H\n0.090391 0.828041 0.101228 H\n0.765886 0.671603 0.681532 H\n0.734114 0.671603 0.181532 H\n0.234114 0.328397 0.318468 H\n0.265886 0.328397 0.818468 H\n0.800945 0.722663 0.433312 C\n0.699055 0.722663 0.933312 C\n0.199055 0.277337 0.566688 C\n0.300945 0.277337 0.066688 C\n0.736091 0.115029 0.330186 C\n0.763909 0.115029 0.830186 C\n0.263909 0.884971 0.669814 C\n0.236091 0.884971 0.169814 C\n0.697702 0.730016 0.400893 N\n0.802298 0.730016 0.900893 N\n0.302298 0.269984 0.599107 N\n0.197702 0.269984 0.099107 N\n0.632380 0.073184 0.373905 N\n0.867620 0.073184 0.873905 N\n0.367620 0.926816 0.626095 N\n0.132380 0.926816 0.126095 N\n0.774825 0.967017 0.287630 N\n0.725175 0.967017 0.787630 N\n0.225175 0.032983 0.712370 N\n0.274825 0.032983 0.212370 N\n0.527226 0.935699 0.213726 O\n0.972774 0.935699 0.713726 O\n0.472774 0.064301 0.786274 O\n0.027226 0.064301 0.286274 O\n0.482688 0.320959 0.427239 O\n0.017312 0.320959 0.927239 O\n0.517312 0.679041 0.572761 O\n0.982688 0.679041 0.072761 O\n0.877749 0.592253 0.503435 O\n0.622251 0.592253 0.003435 O\n0.122251 0.407747 0.496565 O\n0.377749 0.407747 0.996565 O\n0.793990 0.266057 0.310763 O\n0.706010 0.266057 0.810763 O\n0.206010 0.733943 0.689237 O\n0.293990 0.733943 0.189237 O\n",
"nsites": 56,
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"elements": [
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"chemical_system": "C-H-N-Na-O-P",
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"density_atomic": 0.08411935756808724,
"volume": 665.720728485984,
"volume_molar": 7.159042738914888,
"formula_full": "Na4 P4 H12 C8 N12 O16",
"formula_reduced": "NaPH3C2N3O4",
"formula_anonymous": "ABC2D3E3F4",
"energy": -372.06032213,
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"updated_at": "2021-11-28T01:34:27.588000Z",
"spacegroup": 14
},
{
"id": "mp-776451",
"created_at": "2022-09-04T14:42:42.940883Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.502256 0.000000 0.000000\n1.690129 9.999742 0.000000\n1.206576 1.577244 9.957425\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.866336 0.024292 0.196723 Li\n0.800423 0.311505 0.131468 Li\n0.133664 0.975708 0.803277 Li\n0.199577 0.688495 0.868532 Li\n0.537906 0.358688 0.529562 Li\n0.462094 0.641312 0.470438 Li\n0.837287 0.664174 0.165061 Mn\n0.000000 0.500000 0.500000 Mn\n0.162713 0.335826 0.834939 Mn\n0.336500 0.167329 0.164062 V\n0.500000 0.000000 0.500000 V\n0.663500 0.832671 0.835938 V\n0.729682 0.135873 0.900671 P\n0.948232 0.197209 0.429503 P\n0.270318 0.864127 0.099329 P\n0.051768 0.802791 0.570497 P\n0.406205 0.468580 0.234224 P\n0.593795 0.531420 0.765776 P\n0.830981 0.597212 0.939800 H\n0.835821 0.729736 0.393586 H\n0.169019 0.402788 0.060200 H\n0.164179 0.270264 0.606414 H\n0.504906 0.932192 0.270674 H\n0.495094 0.067808 0.729326 H\n0.778119 0.978982 0.908983 O\n0.672272 0.167539 0.047682 O\n0.700339 0.153171 0.494477 O\n0.831640 0.865246 0.487316 O\n0.807236 0.469074 0.852455 O\n0.985029 0.177512 0.839232 O\n0.855648 0.685513 0.965288 O\n0.999789 0.834225 0.717339 O\n0.000211 0.165775 0.282661 O\n0.900207 0.354495 0.424222 O\n0.813605 0.641399 0.369153 O\n0.221881 0.021018 0.091017 O\n0.144352 0.314487 0.034712 O\n0.168360 0.134754 0.512684 O\n0.014971 0.822488 0.160768 O\n0.299661 0.846829 0.505523 O\n0.192764 0.530926 0.147545 O\n0.186395 0.358601 0.630847 O\n0.099793 0.645505 0.575778 O\n0.521337 0.020764 0.297445 O\n0.451227 0.311405 0.240973 O\n0.358608 0.501475 0.379037 O\n0.327728 0.832461 0.952318 O\n0.478663 0.979236 0.702555 O\n0.339386 0.491593 0.833379 O\n0.518116 0.198443 0.813688 O\n0.481884 0.801557 0.186312 O\n0.660614 0.508407 0.166621 O\n0.641392 0.498525 0.620963 O\n0.548773 0.688595 0.759027 O\n",
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"elements": [
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"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1253394625488133,
"density_atomic": 0.09856372949330952,
"volume": 547.8688791262257,
"volume_molar": 6.10989538541029,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
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"energy": -397.30748996,
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"updated_at": "2021-11-28T01:35:59.416000Z",
"spacegroup": 2
},
{
"id": "mp-706983",
"created_at": "2022-09-04T14:40:22.163622Z",
"structure_string": "K6 H2 Pt2 S4 Cl4 O12\n1.0\n5.327604 -7.652115 0.000000\n5.327604 7.652115 0.000000\n0.000000 0.000000 7.149768\nK H Pt S Cl O\n6 2 2 4 4 12\ndirect\n0.420090 0.859939 0.101002 K\n0.859939 0.420090 0.101002 K\n0.579910 0.140061 0.601002 K\n0.140061 0.579910 0.601002 K\n0.876528 0.876528 0.282582 K\n0.123472 0.123472 0.782582 K\n0.515164 0.515164 0.533465 H\n0.484836 0.484836 0.033465 H\n0.754915 0.754915 0.749467 Pt\n0.245085 0.245085 0.249467 Pt\n0.543055 0.761449 0.598069 S\n0.761449 0.543055 0.598068 S\n0.456945 0.238551 0.098069 S\n0.238551 0.456945 0.098069 S\n0.770958 0.989758 0.904101 Cl\n0.989758 0.770958 0.904101 Cl\n0.229042 0.010242 0.404101 Cl\n0.010242 0.229042 0.404101 Cl\n0.442764 0.820131 0.711522 O\n0.820131 0.442764 0.711522 O\n0.557236 0.179869 0.211521 O\n0.179869 0.557236 0.211521 O\n0.596291 0.858216 0.427578 O\n0.858216 0.596291 0.427578 O\n0.403709 0.141784 0.927578 O\n0.141784 0.403709 0.927578 O\n0.442285 0.599192 0.536122 O\n0.599192 0.442285 0.536122 O\n0.557715 0.400808 0.036122 O\n0.400808 0.557715 0.036122 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Cl-H-K-O-Pt-S",
"density": 3.101538582762971,
"density_atomic": 0.05146190808141958,
"volume": 582.9554542077221,
"volume_molar": 11.702132673495456,
"formula_full": "K6 H2 Pt2 S4 Cl4 O12",
"formula_reduced": "K3HPtS2(ClO3)2",
"formula_anonymous": "ABC2D2E3F6",
"energy": -163.93697715,
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"updated_at": "2021-11-28T01:34:51.816000Z",
"spacegroup": 36
},
{
"id": "mp-1204699",
"created_at": "2022-09-04T14:39:31.090087Z",
"structure_string": "Sn4 H40 C12 S4 N12 Cl8\n1.0\n13.848957 0.000000 0.000000\n0.000000 6.367963 0.000000\n-4.545663 0.000000 13.024714\nSn H C S N Cl\n4 40 12 4 12 8\ndirect\n0.179461 0.346412 0.045748 Sn\n0.820539 0.346412 0.454252 Sn\n0.820539 0.653588 0.954252 Sn\n0.179461 0.653588 0.545748 Sn\n0.468797 0.031640 0.124349 H\n0.531203 0.031640 0.375651 H\n0.531203 0.968360 0.875651 H\n0.468797 0.968360 0.624349 H\n0.305622 0.932549 0.091151 H\n0.694378 0.932549 0.408849 H\n0.694378 0.067451 0.908849 H\n0.305622 0.067451 0.591151 H\n0.584409 0.264963 0.143984 H\n0.415591 0.264963 0.356016 H\n0.415591 0.735037 0.856016 H\n0.584409 0.735037 0.643984 H\n0.561559 0.544205 0.137278 H\n0.438441 0.544205 0.362722 H\n0.438441 0.455795 0.862722 H\n0.561559 0.455795 0.637278 H\n0.158519 0.106449 0.200090 H\n0.841481 0.106449 0.299910 H\n0.841481 0.893551 0.799910 H\n0.158519 0.893551 0.700090 H\n0.208310 0.359899 0.248708 H\n0.791690 0.359899 0.251292 H\n0.791690 0.640101 0.751292 H\n0.208310 0.640101 0.748708 H\n0.074513 0.330517 0.178396 H\n0.925487 0.330517 0.321604 H\n0.925487 0.669483 0.821604 H\n0.074513 0.669483 0.678396 H\n0.062708 0.114987 0.886641 H\n0.937292 0.114987 0.613359 H\n0.937292 0.885013 0.113359 H\n0.062708 0.885013 0.386641 H\n0.075916 0.377406 0.844603 H\n0.924084 0.377406 0.655397 H\n0.924084 0.622594 0.155397 H\n0.075916 0.622594 0.344603 H\n0.178815 0.191170 0.863589 H\n0.821185 0.191170 0.636411 H\n0.821185 0.808830 0.136411 H\n0.178815 0.808830 0.363589 H\n0.435655 0.351988 0.105757 C\n0.564345 0.351988 0.394243 C\n0.564345 0.648012 0.894243 C\n0.435655 0.648012 0.605757 C\n0.151463 0.275835 0.186391 C\n0.848537 0.275835 0.313609 C\n0.848537 0.724165 0.813609 C\n0.151463 0.724165 0.686391 C\n0.116139 0.243366 0.889731 C\n0.883861 0.243366 0.610269 C\n0.883861 0.756634 0.110269 C\n0.116139 0.756634 0.389731 C\n0.345595 0.546684 0.074402 S\n0.654405 0.546684 0.425598 S\n0.654405 0.453316 0.925598 S\n0.345595 0.453316 0.574402 S\n0.311541 0.092176 0.083506 N\n0.688459 0.092176 0.416494 N\n0.688459 0.907824 0.916494 N\n0.311541 0.907824 0.583506 N\n0.408061 0.145825 0.106352 N\n0.591939 0.145825 0.393648 N\n0.591939 0.854175 0.893648 N\n0.408061 0.854175 0.606352 N\n0.535165 0.390721 0.131105 N\n0.464835 0.390721 0.368895 N\n0.464835 0.609279 0.868895 N\n0.535165 0.609279 0.631105 N\n0.111317 0.716365 0.023475 Cl\n0.888683 0.716365 0.476525 Cl\n0.888683 0.283635 0.976525 Cl\n0.111317 0.283635 0.523475 Cl\n0.398200 0.109407 0.844219 Cl\n0.601800 0.109407 0.655781 Cl\n0.601800 0.890593 0.155781 Cl\n0.398200 0.890593 0.344219 Cl\n",
"nsites": 80,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-S-Sn",
"density": 1.7915229307994547,
"density_atomic": 0.06964728528000755,
"volume": 1148.644913845109,
"volume_molar": 8.64662669304165,
"formula_full": "Sn4 H40 C12 S4 N12 Cl8",
"formula_reduced": "SnH10C3SN3Cl2",
"formula_anonymous": "ABC2D3E3F10",
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},
{
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{
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"energy_uncorrected": -564.80444573,
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"updated_at": "2021-11-28T01:35:52.502000Z",
"spacegroup": 33
}
]
}