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{
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"results": [
{
"id": "mp-703568",
"created_at": "2022-09-04T14:40:27.774247Z",
"structure_string": "Ba4 H8 S8 O32\n1.0\n4.791077 0.000000 0.000000\n0.000000 10.795536 0.000000\n0.000000 0.000000 13.366998\nBa H S O\n4 8 8 32\ndirect\n0.507499 0.562609 0.335705 Ba\n0.992501 0.437391 0.835705 Ba\n0.007499 0.937391 0.664295 Ba\n0.492501 0.062609 0.164295 Ba\n0.213339 0.760355 0.909596 H\n0.286661 0.239645 0.409596 H\n0.713339 0.739645 0.090404 H\n0.786661 0.260355 0.590404 H\n0.443396 0.553684 0.631181 H\n0.056604 0.446316 0.131181 H\n0.943396 0.946316 0.368819 H\n0.556604 0.053684 0.868819 H\n0.562249 0.715456 0.814844 S\n0.937751 0.284544 0.314844 S\n0.062249 0.784544 0.185156 S\n0.437751 0.215456 0.685156 S\n0.036327 0.578795 0.563400 S\n0.463673 0.421205 0.063400 S\n0.536327 0.921205 0.436600 S\n0.963673 0.078795 0.936600 S\n0.516252 0.824473 0.751011 O\n0.983748 0.175527 0.251011 O\n0.016252 0.675527 0.248989 O\n0.483748 0.324473 0.748989 O\n0.854936 0.698324 0.843479 O\n0.645064 0.301676 0.343479 O\n0.354936 0.801676 0.156521 O\n0.145064 0.198324 0.656521 O\n0.440653 0.601085 0.772818 O\n0.059347 0.398915 0.272818 O\n0.940653 0.898915 0.227182 O\n0.559347 0.101085 0.727182 O\n0.413863 0.741253 0.919199 O\n0.086137 0.258747 0.419199 O\n0.913863 0.758747 0.080801 O\n0.586137 0.241253 0.580801 O\n0.977107 0.558608 0.456827 O\n0.522893 0.441392 0.956827 O\n0.477107 0.941392 0.543173 O\n0.022893 0.058608 0.043173 O\n0.974306 0.704271 0.597367 O\n0.525694 0.295729 0.097367 O\n0.474306 0.795729 0.402633 O\n0.025694 0.204271 0.902633 O\n0.577139 0.516312 0.129948 O\n0.922861 0.483688 0.629948 O\n0.077139 0.983688 0.870052 O\n0.422861 0.016312 0.370052 O\n0.369203 0.559822 0.562275 O\n0.130797 0.440178 0.062275 O\n0.869203 0.940178 0.437725 O\n0.630797 0.059822 0.937725 O\n",
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"elements": [
"Ba",
"H",
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],
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"density": 3.184487567622092,
"density_atomic": 0.0752128594207709,
"volume": 691.3711352082913,
"volume_molar": 8.006796718510236,
"formula_full": "Ba4 H8 S8 O32",
"formula_reduced": "BaH2(SO4)2",
"formula_anonymous": "AB2C2D8",
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"updated_at": "2021-11-28T01:35:05.324000Z",
"spacegroup": 19
},
{
"id": "mp-1199161",
"created_at": "2022-09-04T14:47:04.805705Z",
"structure_string": "Na7 U5 Si4 O24\n1.0\n6.801876 -0.008709 -0.998267\n-0.194633 6.975681 -0.677513\n-0.000544 -0.011356 12.025722\nNa U Si O\n7 5 4 24\ndirect\n0.500000 0.000000 0.000000 Na\n0.250194 0.510321 0.990589 Na\n0.749806 0.489679 0.009411 Na\n0.235487 0.986762 0.446635 Na\n0.764513 0.013238 0.553365 Na\n0.240793 0.489919 0.442116 Na\n0.759207 0.510081 0.557884 Na\n0.000000 0.000000 0.000000 U\n0.828688 0.213788 0.280200 U\n0.171312 0.786212 0.719800 U\n0.557859 0.709224 0.272592 U\n0.442141 0.290776 0.727408 U\n0.350720 0.195420 0.235982 Si\n0.649280 0.804580 0.764018 Si\n0.011207 0.717263 0.230338 Si\n0.988793 0.282737 0.769662 Si\n0.166110 0.215853 0.306866 O\n0.833890 0.784147 0.693134 O\n0.508709 0.033944 0.279109 O\n0.491291 0.966056 0.720891 O\n0.501143 0.383807 0.259207 O\n0.498857 0.616193 0.740793 O\n0.736620 0.855599 0.899322 O\n0.263380 0.144401 0.100678 O\n0.984927 0.263460 0.905605 O\n0.015073 0.736540 0.094395 O\n0.873516 0.529406 0.246461 O\n0.126484 0.470594 0.753539 O\n0.232125 0.712170 0.298885 O\n0.767875 0.287830 0.701115 O\n0.883325 0.892957 0.283841 O\n0.116675 0.107043 0.716159 O\n0.807221 0.152038 0.105288 O\n0.192779 0.847962 0.894712 O\n0.858056 0.257104 0.441584 O\n0.141944 0.742896 0.558416 O\n0.510937 0.692664 0.111072 O\n0.489063 0.307336 0.888928 O\n0.609301 0.726002 0.433486 O\n0.390699 0.273998 0.566514 O\n",
"nsites": 40,
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"elements": [
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"U",
"Si",
"O"
],
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"density": 5.377044074095637,
"density_atomic": 0.07011217261300448,
"volume": 570.5143416505789,
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"formula_full": "Na7 U5 Si4 O24",
"formula_reduced": "Na7U5(SiO6)4",
"formula_anonymous": "A4B5C7D24",
"energy": -334.16222428,
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"spacegroup": 2
},
{
"id": "mp-1234562",
"created_at": "2022-09-04T14:45:21.980381Z",
"structure_string": "Mg1 V12 Zn6 O24\n1.0\n6.055853 0.032706 0.014363\n3.056392 5.294619 -0.092889\n9.146265 5.047090 15.099239\nMg V Zn O\n1 12 6 24\ndirect\n0.058575 0.930289 0.149881 Mg\n0.026066 0.433896 0.170157 V\n0.517325 0.426097 0.171956 V\n0.005504 0.490620 0.501619 V\n0.521434 0.935830 0.171188 V\n0.516583 0.482881 0.329147 V\n0.498902 0.490477 0.500948 V\n0.977666 0.549059 0.826064 V\n0.494322 0.997613 0.502452 V\n0.472280 0.038882 0.831925 V\n0.487539 0.518491 0.663751 V\n0.477975 0.548737 0.825672 V\n0.829774 0.927509 0.960581 V\n0.043205 0.352497 0.014642 Zn\n0.132832 0.104395 0.377446 Zn\n0.474985 0.513551 0.997184 Zn\n0.107523 0.151129 0.706092 Zn\n0.852228 0.832982 0.313412 Zn\n0.865747 0.889155 0.621937 Zn\n0.286575 0.175331 0.085409 O\n0.287420 0.197645 0.245689 O\n0.293138 0.649738 0.093894 O\n0.767552 0.175037 0.090963 O\n0.279625 0.706957 0.241363 O\n0.270052 0.243222 0.421936 O\n0.760407 0.216318 0.245080 O\n0.788889 0.665228 0.078520 O\n0.257874 0.702740 0.424998 O\n0.258168 0.255006 0.574573 O\n0.777026 0.715477 0.243858 O\n0.722030 0.250034 0.422585 O\n0.272742 0.733949 0.581309 O\n0.234047 0.295909 0.752036 O\n0.739649 0.284317 0.578480 O\n0.734909 0.724350 0.436376 O\n0.236671 0.325044 0.896566 O\n0.246380 0.752007 0.749154 O\n0.730351 0.739356 0.582449 O\n0.697000 0.283232 0.750854 O\n0.235925 0.802383 0.908098 O\n0.714026 0.775794 0.758071 O\n0.714517 0.322382 0.906034 O\n0.730387 0.790286 0.906365 O\n",
"nsites": 43,
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"elements": [
"Mg",
"V",
"Zn",
"O"
],
"chemical_system": "Mg-O-V-Zn",
"density": 4.834924446344644,
"density_atomic": 0.08866684407158304,
"volume": 484.9614357006435,
"volume_molar": 6.791874485955732,
"formula_full": "Mg1 V12 Zn6 O24",
"formula_reduced": "MgV12Zn6O24",
"formula_anonymous": "AB6C12D24",
"energy": -334.18000168,
"energy_per_atom": -7.771627946046511,
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"updated_at": "2021-11-28T01:37:06.071000Z",
"spacegroup": 1
},
{
"id": "mp-769469",
"created_at": "2022-09-04T14:46:06.422672Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.177714 0.000000 0.000000\n-1.419264 8.079821 0.000000\n-2.938001 -3.894695 9.015813\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.257417 0.261211 0.767074 Na\n0.507242 0.010238 0.767346 Na\n0.732794 0.754622 0.238973 Na\n0.223993 0.248213 0.236900 Na\n0.812069 0.062585 0.657219 Mn\n0.311937 0.562324 0.657127 Mn\n0.696833 0.434954 0.347261 Mn\n0.191537 0.927831 0.336910 Mn\n0.051754 0.800861 0.569645 P\n0.543989 0.292837 0.563819 P\n0.455378 0.699874 0.432494 P\n0.955179 0.200285 0.432710 P\n0.964923 0.229644 0.922968 C\n0.469820 0.722860 0.923137 C\n0.532358 0.280628 0.083166 C\n0.026840 0.773397 0.070916 C\n0.940744 0.696570 0.937888 O\n0.442582 0.202156 0.947949 O\n0.327696 0.580809 0.860134 O\n0.822116 0.088292 0.860512 O\n0.005557 0.271108 0.818785 O\n0.512583 0.763400 0.819432 O\n0.171760 0.728314 0.669190 O\n0.981448 0.926631 0.675355 O\n0.650840 0.210015 0.663285 O\n0.463189 0.405608 0.669251 O\n0.599042 0.851128 0.573456 O\n0.665242 0.414388 0.519934 O\n0.173612 0.922603 0.523271 O\n0.103405 0.346965 0.573437 O\n0.901084 0.654598 0.430377 O\n0.338642 0.572864 0.477237 O\n0.836099 0.075404 0.477459 O\n0.395229 0.148235 0.422483 O\n0.338704 0.770740 0.329768 O\n0.538890 0.586798 0.330491 O\n0.843021 0.278769 0.333932 O\n0.030906 0.081720 0.326742 O\n0.491755 0.236274 0.185342 O\n0.986806 0.729417 0.175097 O\n0.677424 0.417073 0.143136 O\n0.172922 0.913103 0.135031 O\n0.050947 0.310025 0.056456 O\n0.551593 0.806726 0.056908 O\n",
"nsites": 44,
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],
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"density": 2.5968991511774258,
"density_atomic": 0.07386081981961999,
"volume": 595.7150233026804,
"volume_molar": 8.153363007216868,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
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"energy": -334.2064436,
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"updated_at": "2021-11-28T01:37:21.453000Z",
"spacegroup": 1
},
{
"id": "mp-1202483",
"created_at": "2022-09-04T14:40:34.234680Z",
"structure_string": "Cs4 Si12 O28\n1.0\n5.020405 0.000000 0.000000\n0.000000 10.532421 0.000000\n0.000000 0.000000 13.752377\nCs Si O\n4 12 28\ndirect\n0.044527 0.907729 0.747996 Cs\n0.455473 0.092271 0.247996 Cs\n0.544527 0.592271 0.252004 Cs\n0.955473 0.407729 0.752004 Cs\n0.017623 0.082446 0.490083 Si\n0.482377 0.917554 0.990083 Si\n0.517623 0.417554 0.509917 Si\n0.982377 0.582446 0.009917 Si\n0.522139 0.151151 0.609619 Si\n0.977861 0.848849 0.109619 Si\n0.022139 0.348849 0.390381 Si\n0.477861 0.651151 0.890381 Si\n0.099548 0.794324 0.440038 Si\n0.400452 0.205676 0.940038 Si\n0.599548 0.705676 0.559962 Si\n0.900452 0.294324 0.059962 Si\n0.608766 0.112097 0.718430 O\n0.891234 0.887903 0.218430 O\n0.108766 0.387903 0.281570 O\n0.391234 0.612097 0.781570 O\n0.213284 0.111212 0.582612 O\n0.286716 0.888788 0.082612 O\n0.713284 0.388788 0.417388 O\n0.786716 0.611212 0.917388 O\n0.403209 0.751793 0.470896 O\n0.096791 0.248207 0.970896 O\n0.903209 0.748207 0.529104 O\n0.596791 0.251793 0.029104 O\n0.094436 0.950448 0.436481 O\n0.405564 0.049552 0.936481 O\n0.594436 0.549552 0.563519 O\n0.905564 0.450448 0.063519 O\n0.551082 0.305363 0.590765 O\n0.948918 0.694637 0.090765 O\n0.051082 0.194637 0.409235 O\n0.448918 0.805363 0.909235 O\n0.710420 0.077137 0.528635 O\n0.789580 0.922863 0.028635 O\n0.210420 0.422863 0.471365 O\n0.289580 0.577137 0.971365 O\n0.029652 0.731141 0.335380 O\n0.470348 0.268859 0.835380 O\n0.529652 0.768859 0.664620 O\n0.970348 0.231141 0.164620 O\n",
"nsites": 44,
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"elements": [
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"volume": 727.1847006187268,
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"formula_full": "Cs4 Si12 O28",
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"spacegroup": 19
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{
"id": "mp-1228280",
"created_at": "2022-09-04T14:39:29.737438Z",
"structure_string": "Ca2 Al4 Si8 O33\n1.0\n7.582001 0.000000 0.000000\n2.526312 9.678842 0.000000\n2.644610 0.588347 9.736929\nCa Al Si O\n2 4 8 33\ndirect\n0.727000 0.259508 0.262331 Ca\n0.276838 0.745715 0.741058 Ca\n0.731013 0.177919 0.567375 Al\n0.734008 0.566891 0.176754 Al\n0.268382 0.821836 0.434767 Al\n0.266219 0.434472 0.823322 Al\n0.145929 0.146762 0.381067 Si\n0.147211 0.380234 0.145484 Si\n0.854672 0.852438 0.619523 Si\n0.854474 0.619825 0.854353 Si\n0.316501 0.303859 0.539179 Si\n0.318258 0.538525 0.302067 Si\n0.683412 0.696057 0.461641 Si\n0.681464 0.461849 0.698788 Si\n0.264230 0.450131 0.448909 O\n0.735835 0.549242 0.551082 O\n0.725479 0.299318 0.677403 O\n0.728809 0.674207 0.300495 O\n0.273993 0.700964 0.323913 O\n0.269875 0.327203 0.699883 O\n0.249928 0.987310 0.356559 O\n0.250633 0.354650 0.987102 O\n0.750233 0.011851 0.643499 O\n0.749058 0.646244 0.012734 O\n0.215665 0.240140 0.240136 O\n0.783025 0.759611 0.760394 O\n0.915269 0.172952 0.411914 O\n0.916693 0.410182 0.170691 O\n0.084891 0.826999 0.590214 O\n0.084038 0.591644 0.830180 O\n0.197412 0.198516 0.511197 O\n0.198945 0.511492 0.197749 O\n0.804396 0.800461 0.488889 O\n0.801581 0.488890 0.802708 O\n0.011556 0.026670 0.140322 O\n0.984028 0.972194 0.862053 O\n0.543680 0.234720 0.479972 O\n0.545167 0.478231 0.233308 O\n0.456756 0.765501 0.520946 O\n0.455152 0.523027 0.767562 O\n0.387946 0.927786 0.824816 O\n0.410700 0.868137 0.945711 O\n0.601146 0.072293 0.160880 O\n0.624929 0.161816 0.065891 O\n0.474805 0.930427 0.016369 O\n0.991440 0.094309 0.832478 O\n0.007330 0.903989 0.169335 O\n",
"nsites": 47,
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"formula_full": "Ca2 Al4 Si8 O33",
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{
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