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{
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{
"id": "mp-1044647",
"created_at": "2022-09-04T14:44:51.699108Z",
"structure_string": "Ti12 Zn6 O24\n1.0\n3.008505 -5.210884 0.000000\n3.008505 5.210884 0.000000\n0.000000 0.000000 14.924733\nTi Zn O\n12 6 24\ndirect\n0.986923 0.493461 0.167309 Ti\n0.506539 0.013077 0.167309 Ti\n0.334675 0.167337 0.499505 Ti\n0.506539 0.493461 0.167309 Ti\n0.666667 0.333333 0.339861 Ti\n0.832663 0.665325 0.499505 Ti\n0.695305 0.847653 0.828673 Ti\n0.832663 0.167337 0.499505 Ti\n0.152347 0.847653 0.828673 Ti\n0.000000 0.000000 0.671374 Ti\n0.152347 0.304695 0.828673 Ti\n0.666667 0.333333 0.949808 Ti\n0.000000 0.000000 0.049114 Zn\n0.333333 0.666667 0.369512 Zn\n0.333333 0.666667 0.001539 Zn\n0.666667 0.333333 0.701332 Zn\n0.000000 0.000000 0.292642 Zn\n0.333333 0.666667 0.630895 Zn\n0.178015 0.356030 0.094381 O\n0.333333 0.666667 0.238501 O\n0.178015 0.821985 0.094381 O\n0.643970 0.821985 0.094381 O\n0.360761 0.180380 0.251176 O\n0.509382 0.018763 0.420318 O\n0.819620 0.180380 0.251176 O\n0.666667 0.333333 0.078445 O\n0.509382 0.490618 0.420318 O\n0.666667 0.333333 0.571633 O\n0.819620 0.639239 0.251176 O\n0.981237 0.490618 0.420318 O\n0.692655 0.846327 0.579679 O\n0.839296 0.678592 0.748188 O\n0.153673 0.846327 0.579679 O\n0.000000 0.000000 0.426583 O\n0.000000 0.000000 0.915804 O\n0.839296 0.160704 0.748188 O\n0.153673 0.307345 0.579679 O\n0.321408 0.160704 0.748188 O\n0.010633 0.505316 0.910980 O\n0.333333 0.666667 0.763466 O\n0.494684 0.505316 0.910980 O\n0.494684 0.989367 0.910980 O\n",
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"formula_full": "Ti12 Zn6 O24",
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},
{
"id": "mp-1233384",
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"structure_string": "Ca1 V4 P4 O20\n1.0\n5.055330 -0.009058 1.902953\n1.562983 9.627117 3.468172\n0.119440 0.048262 7.351426\nCa V P O\n1 4 4 20\ndirect\n0.500000 0.750000 0.250000 Ca\n0.032265 0.491325 0.999899 V\n0.000000 0.750000 0.250000 V\n0.500000 0.249999 0.750000 V\n0.967736 0.008675 0.500101 V\n0.608945 0.065532 0.188340 P\n0.391056 0.434469 0.311660 P\n0.360369 0.945474 0.794148 P\n0.639632 0.554527 0.705852 P\n0.303546 0.067430 0.302866 O\n0.234965 0.397892 0.203954 O\n0.065171 0.845132 0.390305 O\n0.306383 0.831375 0.000381 O\n0.261134 0.580462 0.346137 O\n0.303434 0.091045 0.826280 O\n0.371551 0.327398 0.522556 O\n0.175610 0.350678 0.907535 O\n0.765036 0.102108 0.296046 O\n0.177863 0.928322 0.684353 O\n0.696455 0.432570 0.197135 O\n0.335920 0.588510 0.824787 O\n0.824389 0.149322 0.592466 O\n0.628448 0.172602 0.977445 O\n0.822137 0.571679 0.815647 O\n0.738867 0.919537 0.153863 O\n0.693617 0.668626 0.499619 O\n0.934831 0.654867 0.109695 O\n0.664081 0.911489 0.675212 O\n0.696567 0.408955 0.673720 O\n",
"nsites": 29,
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"elements": [
"Ca",
"V",
"P",
"O"
],
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"density_atomic": 0.0816922963582515,
"volume": 354.99063305582786,
"volume_molar": 7.371736416357601,
"formula_full": "Ca1 V4 P4 O20",
"formula_reduced": "CaV4(PO5)4",
"formula_anonymous": "AB4C4D20",
"energy": -233.41511464,
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"spacegroup": 2
},
{
"id": "mp-1187758",
"created_at": "2022-09-04T14:44:51.746770Z",
"structure_string": "W1 Au3\n1.0\n-2.121475 2.121475 3.871900\n2.121475 -2.121475 3.871900\n2.121475 2.121475 -3.871900\nW Au\n1 3\ndirect\n0.000000 0.000000 0.000000 W\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
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"elements": [
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"density": 18.45631323777901,
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"volume": 69.70436258560977,
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"formula_full": "W1 Au3",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:36:43.366000Z",
"spacegroup": 139
},
{
"id": "mp-1198737",
"created_at": "2022-09-04T14:44:51.761232Z",
"structure_string": "Cs4 Tc12 Se16 Br8\n1.0\n19.356800 0.000000 0.000000\n0.000000 6.664310 0.000000\n0.000000 4.416201 9.313744\nCs Tc Se Br\n4 12 16 8\ndirect\n0.809933 0.049075 0.948138 Cs\n0.690067 0.049075 0.448138 Cs\n0.190067 0.950925 0.051862 Cs\n0.309933 0.950925 0.551862 Cs\n0.578513 0.859761 0.107289 Tc\n0.921487 0.859761 0.607289 Tc\n0.421487 0.140239 0.892711 Tc\n0.078513 0.140239 0.392711 Tc\n0.558157 0.173302 0.847154 Tc\n0.941843 0.173302 0.347154 Tc\n0.441843 0.826698 0.152846 Tc\n0.058157 0.826698 0.652846 Tc\n0.504740 0.213141 0.070256 Tc\n0.995260 0.213141 0.570256 Tc\n0.495260 0.786859 0.929744 Tc\n0.004740 0.786859 0.429744 Tc\n0.632789 0.236211 0.026166 Se\n0.867211 0.236211 0.526166 Se\n0.367211 0.763789 0.973834 Se\n0.132789 0.763789 0.473834 Se\n0.623447 0.826633 0.888086 Se\n0.876553 0.826633 0.388086 Se\n0.376553 0.173367 0.111914 Se\n0.123447 0.173367 0.611914 Se\n0.515383 0.490973 0.193256 Se\n0.984617 0.490973 0.693256 Se\n0.484617 0.509027 0.806744 Se\n0.015383 0.509027 0.306744 Se\n0.523468 0.902006 0.317281 Se\n0.976532 0.902006 0.817281 Se\n0.476532 0.097994 0.682719 Se\n0.023468 0.097994 0.182719 Se\n0.692838 0.685065 0.246531 Br\n0.807162 0.685065 0.746531 Br\n0.307162 0.314935 0.753469 Br\n0.192838 0.314935 0.253469 Br\n0.641634 0.400828 0.637662 Br\n0.858366 0.400828 0.137662 Br\n0.358366 0.599172 0.362338 Br\n0.141634 0.599172 0.862338 Br\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Tc",
"Se",
"Br"
],
"chemical_system": "Br-Cs-Se-Tc",
"density": 4.989637214551083,
"density_atomic": 0.03329254084009004,
"volume": 1201.4703291084652,
"volume_molar": 18.088558602136757,
"formula_full": "Cs4 Tc12 Se16 Br8",
"formula_reduced": "CsTc3(Se2Br)2",
"formula_anonymous": "AB2C3D4",
"energy": -241.7822613,
"energy_per_atom": -6.0445565325,
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"updated_at": "2021-11-28T01:36:40.040000Z",
"spacegroup": 14
},
{
"id": "mp-684619",
"created_at": "2022-09-04T14:44:51.854569Z",
"structure_string": "Pr27 Se40\n1.0\n-7.803148 0.000000 0.000000\n-0.034098 -12.748209 0.000000\n2.617344 6.366054 18.400196\nPr Se\n27 40\ndirect\n0.652589 0.474352 0.199218 Pr\n0.922485 0.324432 0.023378 Pr\n0.051521 0.069213 0.395634 Pr\n0.154282 0.218443 0.200231 Pr\n0.277552 0.603885 0.073431 Pr\n0.426452 0.203725 0.022614 Pr\n0.545515 0.825280 0.396142 Pr\n0.850348 0.280415 0.803189 Pr\n0.716524 0.530320 0.430298 Pr\n0.663873 0.192344 0.274624 Pr\n0.826056 0.805556 0.224700 Pr\n0.773603 0.972211 0.074891 Pr\n0.949827 0.425715 0.602436 Pr\n0.254381 0.876832 0.006284 Pr\n0.127380 0.125651 0.626768 Pr\n0.078785 0.798522 0.477840 Pr\n0.232205 0.406550 0.429151 Pr\n0.177069 0.576426 0.274562 Pr\n0.350610 0.031526 0.800651 Pr\n0.523063 0.722064 0.819909 Pr\n0.471665 0.404746 0.677644 Pr\n0.578013 0.177904 0.474586 Pr\n0.620273 0.992552 0.624530 Pr\n0.740881 0.621388 0.995679 Pr\n0.878696 0.001421 0.876002 Pr\n0.974450 0.770401 0.671762 Pr\n0.030296 0.591695 0.823977 Pr\n0.563180 0.438708 0.033546 Se\n0.762757 0.239699 0.129654 Se\n0.932180 0.572787 0.141692 Se\n0.951031 0.043015 0.229611 Se\n0.058166 0.089750 0.031779 Se\n0.327484 0.177610 0.343535 Se\n0.256392 0.387539 0.130131 Se\n0.358198 0.639652 0.426517 Se\n0.433527 0.070350 0.136080 Se\n0.463088 0.683448 0.228281 Se\n0.555530 0.796540 0.098301 Se\n0.755854 0.238881 0.629197 Se\n0.732560 0.769962 0.535605 Se\n0.664511 0.993382 0.332433 Se\n0.828877 0.669431 0.340673 Se\n0.956189 0.042788 0.730215 Se\n0.864392 0.288083 0.428588 Se\n0.953675 0.399476 0.300079 Se\n0.128078 0.364428 0.736448 Se\n0.049945 0.586633 0.528584 Se\n0.162211 0.841311 0.828485 Se\n0.040835 0.798251 0.098925 Se\n0.229451 0.269237 0.540017 Se\n0.159308 0.835755 0.331787 Se\n0.359307 0.648525 0.930503 Se\n0.258944 0.895278 0.632225 Se\n0.352449 0.000838 0.499793 Se\n0.527678 0.970531 0.940963 Se\n0.465117 0.186061 0.726247 Se\n0.452685 0.399313 0.299329 Se\n0.563939 0.435552 0.532006 Se\n0.634297 0.876068 0.744616 Se\n0.662928 0.493978 0.830264 Se\n0.757842 0.599770 0.702076 Se\n0.858917 0.789796 0.927512 Se\n0.854605 0.001776 0.500551 Se\n0.025417 0.472753 0.943329 Se\n0.142526 0.198532 0.900303 Se\n0.241936 0.599045 0.699483 Se\n0.655603 0.196897 0.900508 Se\n",
"nsites": 67,
"nelements": 2,
"elements": [
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],
"chemical_system": "Pr-Se",
"density": 6.316815550490014,
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"volume": 1830.380870067215,
"volume_molar": 16.4519570805314,
"formula_full": "Pr27 Se40",
"formula_reduced": "Pr27Se40",
"formula_anonymous": "A27B40",
"energy": -414.41807958,
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"updated_at": "2021-11-28T01:36:42.702000Z",
"spacegroup": 1
},
{
"id": "mp-733844",
"created_at": "2022-09-04T14:44:52.078417Z",
"structure_string": "Na6 Ga2 P4 H4 O18\n1.0\n3.619801 7.798800 0.000000\n-3.619801 7.798800 0.000000\n0.000000 0.819273 7.098104\nNa Ga P H O\n6 2 4 4 18\ndirect\n0.764367 0.235633 0.000000 Na\n0.235633 0.764367 0.000000 Na\n0.610630 0.610630 0.293238 Na\n0.389370 0.389370 0.706762 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.378896 0.378896 0.227061 P\n0.621104 0.621104 0.772939 P\n0.118128 0.118128 0.296581 P\n0.881872 0.881872 0.703419 P\n0.058811 0.058811 0.603605 H\n0.941189 0.941189 0.396395 H\n0.188112 0.188112 0.823321 H\n0.811888 0.811888 0.176679 H\n0.477088 0.477088 0.218286 O\n0.522912 0.522912 0.781714 O\n0.332688 0.332688 0.428285 O\n0.667312 0.667312 0.571715 O\n0.175064 0.529854 0.117124 O\n0.529854 0.175064 0.117124 O\n0.824936 0.470146 0.882876 O\n0.470146 0.824936 0.882876 O\n0.990974 0.346539 0.233762 O\n0.346539 0.990974 0.233762 O\n0.009026 0.653461 0.766238 O\n0.653461 0.009026 0.766238 O\n0.026438 0.026438 0.239608 O\n0.973562 0.973562 0.760392 O\n0.116770 0.116771 0.522330 O\n0.883230 0.883230 0.477670 O\n0.241604 0.241604 0.881607 O\n0.758396 0.758396 0.118393 O\n",
"nsites": 34,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "Ga-H-Na-O-P",
"density": 2.8726707723519573,
"density_atomic": 0.08483871549421203,
"volume": 400.76042879644484,
"volume_molar": 7.098340333088672,
"formula_full": "Na6 Ga2 P4 H4 O18",
"formula_reduced": "Na3GaP2H2O9",
"formula_anonymous": "AB2C2D3E9",
"energy": -218.65906545,
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"updated_at": "2021-11-28T01:36:45.703000Z",
"spacegroup": 12
},
{
"id": "mp-1175691",
"created_at": "2022-09-04T14:44:51.743698Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.076635 0.000000 0.000000\n0.866436 5.070233 0.000000\n0.720799 1.593274 11.058750\nLi Mn Co O\n9 2 5 16\ndirect\n0.255586 0.443264 0.064577 Li\n0.741931 0.565241 0.941226 Li\n0.248686 0.687380 0.813380 Li\n0.252653 0.186800 0.304529 Li\n0.745885 0.315785 0.182987 Li\n0.249279 0.936553 0.564940 Li\n0.751519 0.059220 0.436576 Li\n0.749919 0.812988 0.688911 Li\n0.499962 0.873533 0.125785 Li\n0.001117 0.990611 0.005370 Mn\n0.501435 0.633460 0.368732 Mn\n0.499735 0.115303 0.882873 Co\n0.000603 0.245153 0.750825 Co\n0.502116 0.375309 0.627804 Co\n0.001431 0.503626 0.500400 Co\n0.001171 0.751243 0.248331 Co\n0.102920 0.068884 0.154884 O\n0.640320 0.207437 0.020838 O\n0.118038 0.314515 0.907643 O\n0.145222 0.826078 0.397710 O\n0.642514 0.935955 0.285034 O\n0.119466 0.580167 0.651965 O\n0.625140 0.704570 0.522898 O\n0.624470 0.455604 0.773450 O\n0.350154 0.800907 0.968029 O\n0.876074 0.915445 0.851389 O\n0.373052 0.049612 0.722420 O\n0.361906 0.544684 0.229322 O\n0.892319 0.678797 0.097127 O\n0.381818 0.311153 0.470031 O\n0.864535 0.440333 0.344735 O\n0.879023 0.170389 0.595279 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.11241909397794624,
"volume": 284.64915405097986,
"volume_molar": 5.356866477843516,
"formula_full": "Li9 Mn2 Co5 O16",
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},
{
"id": "mp-1190441",
"created_at": "2022-09-04T14:44:51.773468Z",
"structure_string": "Li4 Sb4 F16\n1.0\n7.020120 0.000000 0.000000\n0.000000 7.020120 0.000000\n0.000000 0.000000 7.020120\nLi Sb F\n4 4 16\ndirect\n0.168519 0.831481 0.331481 Li\n0.668519 0.668519 0.668519 Li\n0.331481 0.168519 0.831481 Li\n0.831481 0.331481 0.168519 Li\n0.655093 0.844907 0.155093 Sb\n0.844907 0.155093 0.655093 Sb\n0.344907 0.344907 0.344907 Sb\n0.155093 0.655093 0.844907 Sb\n0.931954 0.871673 0.213431 F\n0.786569 0.431954 0.628327 F\n0.371673 0.286569 0.068046 F\n0.431954 0.628327 0.786569 F\n0.286569 0.068046 0.371673 F\n0.871673 0.213431 0.931954 F\n0.068046 0.371673 0.286569 F\n0.213431 0.931954 0.871673 F\n0.628327 0.786569 0.431954 F\n0.568046 0.128327 0.713431 F\n0.713431 0.568046 0.128327 F\n0.128327 0.713431 0.568046 F\n0.323878 0.676122 0.176122 F\n0.823878 0.823878 0.823878 F\n0.176122 0.323878 0.676122 F\n0.676122 0.176122 0.323878 F\n",
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