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{
"id": "mp-756295",
"created_at": "2022-09-04T14:40:24.618784Z",
"structure_string": "Li4 V4 As4 C4 O28\n1.0\n0.250783 6.429424 5.504417\n0.249376 -6.430162 5.505452\n8.672941 0.001361 -5.445789\nLi V As C O\n4 4 4 4 28\ndirect\n0.497078 0.917088 0.167080 Li\n0.997117 0.417095 0.167156 Li\n0.832782 0.752793 0.832778 Li\n0.332792 0.252848 0.832840 Li\n0.427715 0.692180 0.326143 V\n0.057803 0.822436 0.673885 V\n0.927595 0.192085 0.326083 V\n0.557781 0.322472 0.673891 V\n0.694272 0.460928 0.442581 As\n0.194266 0.960939 0.442609 As\n0.789069 0.055803 0.557427 As\n0.289040 0.555767 0.557419 As\n0.775863 0.016580 0.059003 C\n0.275860 0.516635 0.059069 C\n0.733411 0.474108 0.940973 C\n0.233392 0.974126 0.940948 C\n0.338932 0.027891 0.071647 O\n0.838945 0.527857 0.071670 O\n0.222053 0.411074 0.928347 O\n0.722073 0.911059 0.928290 O\n0.900833 0.167497 0.120163 O\n0.400840 0.667552 0.120199 O\n0.582431 0.349223 0.879836 O\n0.082413 0.849243 0.879818 O\n0.725662 0.993240 0.164588 O\n0.225682 0.493331 0.164673 O\n0.756775 0.524278 0.835391 O\n0.256764 0.024275 0.835344 O\n0.573691 0.549762 0.329523 O\n0.073672 0.049714 0.329507 O\n0.699983 0.176188 0.670399 O\n0.199966 0.676199 0.670384 O\n0.779709 0.341627 0.327397 O\n0.279742 0.841689 0.327414 O\n0.908502 0.970574 0.672704 O\n0.408499 0.470575 0.672716 O\n0.625874 0.904302 0.395541 O\n0.125849 0.404236 0.395534 O\n0.845481 0.624445 0.604462 O\n0.345490 0.124462 0.604481 O\n0.557937 0.327929 0.480626 O\n0.057918 0.827901 0.480604 O\n0.922088 0.192153 0.519418 O\n0.422056 0.692143 0.519440 O\n",
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"formula_full": "Li4 V4 As4 C4 O28",
"formula_reduced": "LiVAsCO7",
"formula_anonymous": "ABCDE7",
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"updated_at": "2021-11-28T01:34:52.478000Z",
"spacegroup": 4
},
{
"id": "mp-801980",
"created_at": "2022-09-04T14:40:24.612955Z",
"structure_string": "Li3 Ni5 O1 F11\n1.0\n5.127740 0.000000 0.000000\n-2.503395 -4.885480 0.000000\n0.046832 2.684152 -8.480284\nLi Ni O F\n3 5 1 11\ndirect\n0.289564 0.719707 0.426321 Li\n0.222165 0.299578 0.071766 Li\n0.707256 0.303362 0.560298 Li\n0.758965 0.705201 0.928573 Ni\n0.483577 0.281085 0.831720 Ni\n0.988157 0.314145 0.330043 Ni\n0.017354 0.691738 0.672122 Ni\n0.527276 0.691234 0.165911 Ni\n0.517930 0.804022 0.971973 O\n0.545826 0.187625 0.286715 F\n0.032219 0.194218 0.781291 F\n0.574577 0.503050 0.625669 F\n0.927944 0.510286 0.871087 F\n0.976928 0.185098 0.533134 F\n0.470396 0.189140 0.030333 F\n0.032751 0.814973 0.472375 F\n0.056642 0.492695 0.128866 F\n0.431162 0.503331 0.367337 F\n0.465439 0.804331 0.720077 F\n0.973872 0.805183 0.224387 F\n",
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"elements": [
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"density_atomic": 0.09414263782112538,
"volume": 212.44359052272114,
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"formula_full": "Li3 Ni5 O1 F11",
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},
{
"id": "mp-1178071",
"created_at": "2022-09-04T14:40:24.612708Z",
"structure_string": "Li4 Fe6 F16\n1.0\n5.542476 0.000000 0.000000\n0.139233 6.226589 0.000000\n0.771768 2.574122 9.374314\nLi Fe F\n4 6 16\ndirect\n0.296806 0.213350 0.835530 Li\n0.797256 0.925831 0.834572 Li\n0.202744 0.074169 0.165428 Li\n0.703194 0.786650 0.164470 Li\n0.242313 0.863882 0.535998 Fe\n0.743966 0.606584 0.532155 Fe\n0.256034 0.393416 0.467845 Fe\n0.757687 0.136118 0.464002 Fe\n0.248557 0.643821 0.999213 Fe\n0.751443 0.356179 0.000787 Fe\n0.092147 0.430534 0.884927 F\n0.606012 0.661806 0.889532 F\n0.133530 0.931535 0.860591 F\n0.625130 0.178021 0.862445 F\n0.429040 0.112764 0.591218 F\n0.925711 0.312126 0.594266 F\n0.395649 0.549941 0.620377 F\n0.892281 0.850306 0.617397 F\n0.107719 0.149694 0.382603 F\n0.604351 0.450059 0.379623 F\n0.074289 0.687874 0.405734 F\n0.570960 0.887236 0.408782 F\n0.374870 0.821979 0.137555 F\n0.866470 0.068465 0.139409 F\n0.393988 0.338194 0.110468 F\n0.907853 0.569466 0.115073 F\n",
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"density_atomic": 0.08036738366062596,
"volume": 323.51432653067775,
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"formula_full": "Li4 Fe6 F16",
"formula_reduced": "Li2Fe3F8",
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"updated_at": "2021-11-28T01:35:05.481000Z",
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},
{
"id": "mp-1025519",
"created_at": "2022-09-04T14:40:24.611792Z",
"structure_string": "Rb1 Cu4 S3\n1.0\n3.912039 0.000000 0.000000\n0.000000 3.912039 0.000000\n0.000000 0.000000 9.482225\nRb Cu S\n1 4 3\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.157463 Cu\n0.000000 0.500000 0.842537 Cu\n0.500000 0.000000 0.157463 Cu\n0.500000 0.000000 0.842537 Cu\n0.500000 0.500000 0.285804 S\n0.500000 0.500000 0.714196 S\n0.000000 0.000000 0.000000 S\n",
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"volume": 145.11643733303006,
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"formula_full": "Rb1 Cu4 S3",
"formula_reduced": "RbCu4S3",
"formula_anonymous": "AB3C4",
"energy": -34.50070621,
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"spacegroup": 123
},
{
"id": "mp-1220416",
"created_at": "2022-09-04T14:40:24.608724Z",
"structure_string": "Nb2 Fe2 O8\n1.0\n-4.732602 -0.000001 0.000014\n0.000015 -0.000001 -5.045943\n-0.000001 -5.717672 -0.000001\nNb Fe O\n2 2 8\ndirect\n0.500001 0.750001 0.313500 Nb\n0.000000 0.750001 0.813505 Nb\n0.499998 0.249995 0.666755 Fe\n0.999997 0.250001 0.166748 Fe\n0.724445 0.428577 0.391943 O\n0.275556 0.071424 0.391942 O\n0.224460 0.071426 0.891930 O\n0.775541 0.428575 0.891932 O\n0.772318 0.918794 0.117936 O\n0.227683 0.581207 0.117935 O\n0.272326 0.581194 0.617937 O\n0.727675 0.918807 0.617938 O\n",
"nsites": 12,
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],
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"density": 5.174698112184705,
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"volume": 136.5405227553078,
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"formula_full": "Nb2 Fe2 O8",
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{
"id": "mp-1096837",
"created_at": "2022-09-04T14:40:24.607501Z",
"structure_string": "Fe4 Ge4 S12\n1.0\n0.127758 -0.121750 6.038475\n-0.542821 7.634172 0.994873\n-7.651450 0.174778 0.994873\nFe Ge S\n4 4 12\ndirect\n0.750000 0.085253 0.914747 Fe\n0.750000 0.744517 0.255483 Fe\n0.250000 0.255483 0.744517 Fe\n0.250000 0.914747 0.085253 Fe\n0.715618 0.595313 0.795326 Ge\n0.215618 0.795326 0.595313 Ge\n0.784382 0.204674 0.404687 Ge\n0.284382 0.404687 0.204674 Ge\n0.611461 0.819986 0.995401 S\n0.111461 0.995401 0.819986 S\n0.878699 0.718036 0.529338 S\n0.916350 0.337436 0.896899 S\n0.378699 0.529338 0.718036 S\n0.416350 0.896899 0.337436 S\n0.583650 0.103101 0.662564 S\n0.621301 0.470662 0.281964 S\n0.083650 0.662564 0.103101 S\n0.121301 0.281964 0.470662 S\n0.888539 0.004599 0.180014 S\n0.388539 0.180014 0.004599 S\n",
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{
"id": "mp-1247200",
"created_at": "2022-09-04T14:40:24.604912Z",
"structure_string": "Mg2 Mn1 Ni3 S8\n1.0\n6.075715 -0.005031 3.507159\n2.018981 5.740773 3.509783\n-0.001811 0.001932 7.017458\nMg Mn Ni S\n2 1 3 8\ndirect\n0.873868 0.878345 0.873868 Mg\n0.126134 0.121616 0.126128 Mg\n0.500039 0.000033 0.499969 Mn\n0.500018 0.499960 0.500024 Ni\n0.499970 0.500048 0.000002 Ni\n0.999995 0.500000 0.500015 Ni\n0.732233 0.737644 0.731506 S\n0.268033 0.261423 0.701697 S\n0.267577 0.696431 0.268524 S\n0.701559 0.262789 0.268104 S\n0.732428 0.303526 0.731529 S\n0.298440 0.737229 0.731885 S\n0.267696 0.262435 0.268453 S\n0.732014 0.738519 0.298297 S\n",
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{
"id": "mp-1103722",
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"structure_string": "Al4 Pb2 S8\n1.0\n2.982476 -5.278567 0.000000\n2.982476 5.278567 0.000000\n0.000000 0.000000 10.614066\nAl Pb S\n4 2 8\ndirect\n0.761916 0.240362 0.500000 Al\n0.238084 0.759638 0.500000 Al\n0.759638 0.238084 0.000000 Al\n0.240362 0.761916 0.000000 Al\n0.500000 0.500000 0.750000 Pb\n0.500000 0.500000 0.250000 Pb\n0.354773 0.179105 0.500000 S\n0.645227 0.820895 0.500000 S\n0.820895 0.645227 0.000000 S\n0.179105 0.354773 0.000000 S\n0.500000 0.000000 0.837993 S\n0.000000 0.500000 0.662007 S\n0.500000 0.000000 0.162007 S\n0.000000 0.500000 0.337993 S\n",
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"volume": 334.1987147934031,
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"formula_full": "Al4 Pb2 S8",
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{
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"structure_string": "K1 C1\n1.0\n0.000000 3.092474 3.092474\n3.092474 0.000000 3.092474\n3.092474 3.092474 0.000000\nK C\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 C\n",
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{
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"structure_string": "Rb4 Sn2 As4\n1.0\n-3.533096 3.800486 7.104746\n3.533096 -3.800486 7.104746\n3.533096 3.800486 -7.104746\nRb Sn As\n4 2 4\ndirect\n0.015552 0.855529 0.160023 Rb\n0.304494 0.644471 0.660023 Rb\n0.984448 0.144471 0.839977 Rb\n0.695506 0.355529 0.339977 Rb\n0.500000 0.250000 0.750000 Sn\n0.500000 0.750000 0.250000 Sn\n0.216320 0.396542 0.819778 As\n0.423236 0.103458 0.319778 As\n0.783680 0.603458 0.180222 As\n0.576764 0.896542 0.680222 As\n",
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{
"id": "mp-1209683",
"created_at": "2022-09-04T14:40:24.579391Z",
"structure_string": "Rb8 Ca8 Be12 F48\n1.0\n10.711930 0.000000 0.000000\n0.000000 10.711930 0.000000\n0.000000 0.000000 10.711930\nRb Ca Be F\n8 8 12 48\ndirect\n0.049421 0.049421 0.049421 Rb\n0.450579 0.950579 0.549421 Rb\n0.950579 0.549421 0.450579 Rb\n0.549421 0.450579 0.950579 Rb\n0.815423 0.815423 0.815423 Rb\n0.684577 0.184577 0.315423 Rb\n0.184577 0.315423 0.684577 Rb\n0.315423 0.684577 0.184577 Rb\n0.333483 0.333483 0.333483 Ca\n0.166517 0.666517 0.833483 Ca\n0.666517 0.833483 0.166517 Ca\n0.833483 0.166517 0.666517 Ca\n0.596467 0.596467 0.596467 Ca\n0.903533 0.403533 0.096467 Ca\n0.403533 0.096467 0.903533 Ca\n0.096467 0.903533 0.403533 Ca\n0.017038 0.216871 0.375542 Be\n0.482962 0.783129 0.875542 Be\n0.982962 0.716871 0.124458 Be\n0.375542 0.017038 0.216871 Be\n0.517038 0.283129 0.624458 Be\n0.875542 0.482962 0.783129 Be\n0.124458 0.982962 0.716871 Be\n0.624458 0.517038 0.283129 Be\n0.216871 0.375542 0.017038 Be\n0.716871 0.124458 0.982962 Be\n0.283129 0.624458 0.517038 Be\n0.783129 0.875542 0.482962 Be\n0.009725 0.079782 0.326161 F\n0.490275 0.920218 0.826161 F\n0.990275 0.579782 0.173839 F\n0.326161 0.009725 0.079782 F\n0.509725 0.420218 0.673839 F\n0.826161 0.490275 0.920218 F\n0.173839 0.990275 0.579782 F\n0.673839 0.509725 0.420218 F\n0.079782 0.326161 0.009725 F\n0.579782 0.173839 0.990275 F\n0.420218 0.673839 0.509725 F\n0.920218 0.826161 0.490275 F\n0.264768 0.501532 0.440343 F\n0.235232 0.498468 0.940343 F\n0.735232 0.001532 0.059657 F\n0.440343 0.264768 0.501532 F\n0.764768 0.998468 0.559657 F\n0.940343 0.235232 0.498468 F\n0.059657 0.735232 0.001532 F\n0.559657 0.764768 0.998468 F\n0.501532 0.440343 0.264768 F\n0.001532 0.059657 0.735232 F\n0.998468 0.559657 0.764768 F\n0.498468 0.940343 0.235232 F\n0.044359 0.804530 0.223831 F\n0.455641 0.195470 0.723831 F\n0.955641 0.304530 0.276169 F\n0.223831 0.044359 0.804530 F\n0.544359 0.695470 0.776169 F\n0.723831 0.455641 0.195470 F\n0.276169 0.955641 0.304530 F\n0.776169 0.544359 0.695470 F\n0.804530 0.223831 0.044359 F\n0.304530 0.276169 0.955641 F\n0.695470 0.776169 0.544359 F\n0.195470 0.723831 0.455641 F\n0.154310 0.253568 0.405215 F\n0.345690 0.746432 0.905215 F\n0.845690 0.753568 0.094785 F\n0.405215 0.154310 0.253568 F\n0.654310 0.246432 0.594785 F\n0.905215 0.345690 0.746432 F\n0.094785 0.845690 0.753568 F\n0.594785 0.654310 0.246432 F\n0.253568 0.405215 0.154310 F\n0.753568 0.094785 0.845690 F\n0.246432 0.594785 0.654310 F\n0.746432 0.905215 0.345690 F\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Rb",
"Ca",
"Be",
"F"
],
"chemical_system": "Be-Ca-F-Rb",
"density": 2.7349535687881494,
"density_atomic": 0.061831589965145206,
"volume": 1229.1451674272262,
"volume_molar": 9.739585806211213,
"formula_full": "Rb8 Ca8 Be12 F48",
"formula_reduced": "Rb2Ca2Be3F12",
"formula_anonymous": "A2B2C3D12",
"energy": -441.49653836,
"energy_per_atom": -5.809164978421053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -419.32053836,
"band_gap": 6.822900000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.933000Z",
"spacegroup": 198
},
{
"id": "mp-1227692",
"created_at": "2022-09-04T14:40:24.575884Z",
"structure_string": "Cd8 S4 O24\n1.0\n0.000000 4.796987 0.000000\n0.050257 0.000000 10.385346\n10.128094 0.000000 0.036963\nCd S O\n8 4 24\ndirect\n0.518635 0.501881 0.810639 Cd\n0.474399 0.496182 0.184552 Cd\n0.525601 0.996182 0.684552 Cd\n0.481365 0.001881 0.310639 Cd\n0.444149 0.684489 0.496523 Cd\n0.521863 0.312040 0.510953 Cd\n0.478137 0.812040 0.010953 Cd\n0.555851 0.184489 0.996523 Cd\n0.995617 0.754514 0.755758 S\n0.004383 0.254514 0.255758 S\n0.053327 0.237305 0.750102 S\n0.946673 0.737305 0.250102 S\n0.174449 0.654306 0.691750 O\n0.824580 0.354067 0.318453 O\n0.175420 0.854067 0.818453 O\n0.825551 0.154306 0.191750 O\n0.814947 0.815577 0.653768 O\n0.179674 0.190277 0.359009 O\n0.820326 0.690277 0.859009 O\n0.185053 0.315577 0.153768 O\n0.643794 0.104348 0.495615 O\n0.365109 0.893119 0.494137 O\n0.634891 0.393119 0.994137 O\n0.356206 0.604348 0.995615 O\n0.743297 0.251482 0.738026 O\n0.256703 0.751482 0.238026 O\n0.639262 0.993559 0.900302 O\n0.360540 0.006486 0.097531 O\n0.639460 0.506486 0.597531 O\n0.360738 0.493559 0.400302 O\n0.189257 0.360172 0.706292 O\n0.810743 0.860172 0.206292 O\n0.145380 0.132149 0.660357 O\n0.854620 0.632149 0.160357 O\n0.119519 0.207046 0.890233 O\n0.880481 0.707046 0.390233 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cd",
"S",
"O"
],
"chemical_system": "Cd-O-S",
"density": 4.645481693901624,
"density_atomic": 0.07134982887127014,
"volume": 504.55622065963814,
"volume_molar": 8.440301617072112,
"formula_full": "Cd8 S4 O24",
"formula_reduced": "Cd2SO6",
"formula_anonymous": "AB2C6",
"energy": -190.28346427,
"energy_per_atom": -5.285651785277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.79546427,
"band_gap": 0.2206,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9954499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.677000Z",
"spacegroup": 7
}
]
}