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{
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"results": [
{
"id": "mp-26731",
"created_at": "2022-09-04T14:46:11.245758Z",
"structure_string": "Li4 V2 P4 O14\n1.0\n-5.039615 0.000000 0.000000\n-0.228932 6.966335 0.000000\n-0.305552 3.278179 -7.745189\nLi V P O\n4 2 4 14\ndirect\n0.228868 0.798893 0.560370 Li\n0.288682 0.834461 0.001664 Li\n0.711318 0.165539 0.998336 Li\n0.771132 0.201107 0.439630 Li\n0.244123 0.222967 0.723125 V\n0.755877 0.777033 0.276875 V\n0.221666 0.115517 0.179418 P\n0.279554 0.449740 0.306272 P\n0.720446 0.550260 0.693728 P\n0.778334 0.884483 0.820582 P\n0.079388 0.915412 0.781100 O\n0.137681 0.291322 0.465499 O\n0.126765 0.655819 0.220013 O\n0.285147 0.349094 0.160338 O\n0.302718 0.124281 0.999274 O\n0.393952 0.958768 0.320807 O\n0.427778 0.521401 0.666950 O\n0.572222 0.478599 0.333050 O\n0.606048 0.041232 0.679193 O\n0.697282 0.875719 0.000726 O\n0.714853 0.650906 0.839662 O\n0.873235 0.344181 0.779987 O\n0.862319 0.708678 0.534501 O\n0.920612 0.084588 0.218900 O\n",
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"formula_full": "Li4 V2 P4 O14",
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"energy": -180.39394118,
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{
"id": "mp-6672",
"created_at": "2022-09-04T14:40:06.066130Z",
"structure_string": "Ca12 Fe8 Si12 O48\n1.0\n-6.096541 6.096541 6.096541\n6.096541 -6.096541 6.096541\n6.096541 6.096541 -6.096541\nCa Fe Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.125000 0.375000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.250000 0.875000 0.625000 Ca\n0.125000 0.250000 0.375000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.587822 0.892821 0.383447 O\n0.383447 0.587822 0.892821 O\n0.295625 0.304999 0.912178 O\n0.490626 0.607179 0.195001 O\n0.304999 0.892821 0.009374 O\n0.116553 0.009374 0.204375 O\n0.383447 0.295625 0.490626 O\n0.892821 0.383447 0.587822 O\n0.195001 0.204375 0.587822 O\n0.490626 0.383447 0.295625 O\n0.892821 0.009374 0.304999 O\n0.607179 0.912178 0.116553 O\n0.912178 0.116553 0.607179 O\n0.295625 0.490626 0.383447 O\n0.587822 0.195001 0.204375 O\n0.204375 0.587822 0.195001 O\n0.009374 0.304999 0.892821 O\n0.912178 0.295625 0.304999 O\n0.009374 0.204375 0.116553 O\n0.804999 0.795625 0.412178 O\n0.195001 0.490626 0.607179 O\n0.607179 0.195001 0.490626 O\n0.204375 0.116553 0.009374 O\n0.116553 0.607179 0.912178 O\n0.412178 0.107179 0.616553 O\n0.616553 0.412178 0.107179 O\n0.704375 0.695001 0.087822 O\n0.509374 0.392821 0.804999 O\n0.695001 0.107179 0.990626 O\n0.883447 0.990626 0.795625 O\n0.616553 0.704375 0.509374 O\n0.107179 0.616553 0.412178 O\n0.883447 0.392821 0.087822 O\n0.795625 0.883447 0.990626 O\n0.392821 0.804999 0.509374 O\n0.695001 0.087822 0.704375 O\n0.804999 0.509374 0.392821 O\n0.990626 0.795625 0.883447 O\n0.087822 0.704375 0.695001 O\n0.990626 0.695001 0.107179 O\n0.795625 0.412178 0.804999 O\n0.412178 0.804999 0.795625 O\n0.704375 0.509374 0.616553 O\n0.087822 0.883447 0.392821 O\n0.392821 0.087822 0.883447 O\n0.107179 0.990626 0.695001 O\n0.509374 0.616553 0.704375 O\n0.304999 0.912178 0.295625 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-O-Si",
"density": 3.7240066167753194,
"density_atomic": 0.08826316551909544,
"volume": 906.3803629691059,
"volume_molar": 6.82293765987481,
"formula_full": "Ca12 Fe8 Si12 O48",
"formula_reduced": "Ca3Fe2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -635.67937371,
"energy_per_atom": -7.945992171375001,
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"energy_uncorrected": -584.65537371,
"band_gap": 2.3833,
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"is_magnetic": true,
"total_magnetization": 39.998814,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.547000Z",
"spacegroup": 230
},
{
"id": "mp-561514",
"created_at": "2022-09-04T14:42:49.565941Z",
"structure_string": "Na4 Sr4 B20 O36\n1.0\n14.104800 0.000000 0.000000\n0.000000 6.561950 0.000000\n0.000000 2.348987 7.834249\nNa Sr B O\n4 4 20 36\ndirect\n0.584094 0.534332 0.650128 Na\n0.415906 0.465668 0.349872 Na\n0.084094 0.465668 0.849872 Na\n0.915906 0.534332 0.150128 Na\n0.230041 0.897933 0.560789 Sr\n0.730041 0.102067 0.939211 Sr\n0.769959 0.102067 0.439211 Sr\n0.269959 0.897933 0.060789 Sr\n0.354481 0.442299 0.869601 B\n0.056508 0.910455 0.833826 B\n0.612497 0.841676 0.267296 B\n0.252888 0.409751 0.625548 B\n0.448888 0.785455 0.767332 B\n0.051112 0.785455 0.267332 B\n0.854481 0.557701 0.630399 B\n0.645519 0.557701 0.130399 B\n0.887503 0.841676 0.767296 B\n0.747112 0.590249 0.374452 B\n0.145519 0.442299 0.369601 B\n0.443492 0.910455 0.333826 B\n0.943492 0.089545 0.166174 B\n0.752888 0.590249 0.874452 B\n0.551112 0.214545 0.232668 B\n0.948888 0.214545 0.732668 B\n0.556508 0.089545 0.666174 B\n0.387503 0.158324 0.732704 B\n0.247112 0.409751 0.125548 B\n0.112497 0.158324 0.232704 B\n0.146107 0.838439 0.854035 O\n0.646107 0.161561 0.645965 O\n0.537642 0.868622 0.710385 O\n0.353893 0.838439 0.354035 O\n0.125212 0.920408 0.277839 O\n0.439290 0.572126 0.802931 O\n0.479240 0.226619 0.649756 O\n0.939290 0.427874 0.697069 O\n0.726606 0.486165 0.254579 O\n0.372597 0.217952 0.888371 O\n0.690757 0.753205 0.396205 O\n0.853893 0.161561 0.145965 O\n0.020760 0.226619 0.149756 O\n0.962358 0.868622 0.210385 O\n0.190757 0.246795 0.103795 O\n0.773394 0.486165 0.754579 O\n0.872597 0.782048 0.611629 O\n0.874788 0.079592 0.722161 O\n0.273394 0.513835 0.745421 O\n0.673804 0.514662 0.969767 O\n0.060710 0.572126 0.302931 O\n0.173804 0.485338 0.530233 O\n0.462358 0.131378 0.289615 O\n0.326196 0.485338 0.030233 O\n0.979240 0.773381 0.850244 O\n0.625212 0.079592 0.222161 O\n0.560710 0.427874 0.197069 O\n0.520760 0.773381 0.350244 O\n0.809243 0.753205 0.896205 O\n0.226606 0.513835 0.245421 O\n0.037642 0.131378 0.789615 O\n0.627403 0.782048 0.111629 O\n0.374788 0.920408 0.777839 O\n0.309243 0.246795 0.603795 O\n0.826196 0.514662 0.469767 O\n0.127403 0.217952 0.388371 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Sr",
"B",
"O"
],
"chemical_system": "B-Na-O-Sr",
"density": 2.827426558346571,
"density_atomic": 0.08826382698067894,
"volume": 725.0988563413376,
"volume_molar": 6.8228865278164905,
"formula_full": "Na4 Sr4 B20 O36",
"formula_reduced": "NaSrB5O9",
"formula_anonymous": "ABC5D9",
"energy": -512.56546754,
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"updated_at": "2021-11-28T01:35:54.666000Z",
"spacegroup": 14
},
{
"id": "mp-757717",
"created_at": "2022-09-04T14:48:25.979981Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n6.367599 3.671104 0.000000\n-6.367599 3.671104 0.000000\n0.000000 0.382178 11.631970\nLi Mn P O\n8 4 8 28\ndirect\n0.746354 0.308246 0.491282 Li\n0.308246 0.746354 0.991282 Li\n0.728805 0.271195 0.250000 Li\n0.289272 0.710728 0.250000 Li\n0.710728 0.289272 0.750000 Li\n0.271195 0.728805 0.750000 Li\n0.691754 0.253646 0.008718 Li\n0.253646 0.691754 0.508718 Li\n0.674065 0.677592 0.380752 Mn\n0.677592 0.674065 0.880752 Mn\n0.322408 0.325935 0.119248 Mn\n0.325935 0.322408 0.619248 Mn\n0.728919 0.928513 0.121703 P\n0.928513 0.728919 0.621703 P\n0.906268 0.664698 0.135171 P\n0.664698 0.906268 0.635171 P\n0.335302 0.093732 0.364829 P\n0.093732 0.335302 0.864829 P\n0.071487 0.271081 0.378297 P\n0.271081 0.071487 0.878297 P\n0.938371 0.902577 0.123314 O\n0.902577 0.938371 0.623314 O\n0.617491 0.846158 0.007135 O\n0.846158 0.617491 0.507135 O\n0.820155 0.577107 0.257419 O\n0.577107 0.820155 0.757419 O\n0.589043 0.789964 0.224470 O\n0.789964 0.589043 0.724470 O\n0.737549 0.538121 0.044834 O\n0.538121 0.737549 0.544834 O\n0.310757 0.878533 0.383185 O\n0.878533 0.310757 0.883185 O\n0.837509 0.186119 0.371889 O\n0.186119 0.837509 0.871889 O\n0.813881 0.162491 0.128111 O\n0.162491 0.813881 0.628111 O\n0.121467 0.689243 0.116815 O\n0.689243 0.121467 0.616815 O\n0.461879 0.262451 0.455166 O\n0.262451 0.461879 0.955166 O\n0.210036 0.410957 0.275530 O\n0.410957 0.210036 0.775530 O\n0.422893 0.179845 0.242581 O\n0.179845 0.422893 0.742581 O\n0.153842 0.382509 0.492865 O\n0.382509 0.153842 0.992865 O\n0.097423 0.061629 0.376686 O\n0.061629 0.097423 0.876686 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 2.9650811354750983,
"density_atomic": 0.0882644002299492,
"volume": 543.8206102907727,
"volume_molar": 6.82284221533362,
"formula_full": "Li8 Mn4 P8 O28",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -359.02209328000004,
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"updated_at": "2021-11-28T01:39:29.445000Z",
"spacegroup": 15
},
{
"id": "mp-766439",
"created_at": "2022-09-04T14:42:39.589925Z",
"structure_string": "Li2 Mn4 P4 O20\n1.0\n10.302914 0.000000 0.000000\n0.000000 4.948364 0.000000\n0.000000 2.142330 6.666689\nLi Mn P O\n2 4 4 20\ndirect\n0.400733 0.622063 0.415562 Li\n0.900733 0.377937 0.584438 Li\n0.931543 0.618603 0.935459 Mn\n0.431543 0.381397 0.064541 Mn\n0.571877 0.122469 0.431678 Mn\n0.071877 0.877531 0.568322 Mn\n0.347130 0.026514 0.780004 P\n0.150801 0.526036 0.277159 P\n0.847130 0.973486 0.219996 P\n0.650801 0.473964 0.722841 P\n0.783864 0.575432 0.771762 O\n0.954595 0.979723 0.744215 O\n0.575892 0.312244 0.914581 O\n0.426158 0.773355 0.910378 O\n0.316602 0.238747 0.896141 O\n0.075892 0.687756 0.085419 O\n0.816602 0.761253 0.103859 O\n0.283864 0.424568 0.228238 O\n0.926158 0.226645 0.089622 O\n0.541580 0.481026 0.249732 O\n0.454595 0.020277 0.255785 O\n0.067521 0.281509 0.410882 O\n0.721642 0.079871 0.285946 O\n0.186851 0.735430 0.396938 O\n0.927406 0.806427 0.409930 O\n0.686851 0.264570 0.603062 O\n0.567521 0.718491 0.589118 O\n0.427406 0.193573 0.590070 O\n0.041580 0.518974 0.750268 O\n0.221642 0.920129 0.714054 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 3.310072690931839,
"density_atomic": 0.08826516664242898,
"volume": 339.88493016200835,
"volume_molar": 6.822782972127946,
"formula_full": "Li2 Mn4 P4 O20",
"formula_reduced": "LiMn2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -226.08311762,
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"updated_at": "2021-11-28T01:35:55.446000Z",
"spacegroup": 4
},
{
"id": "mp-850921",
"created_at": "2022-09-04T14:47:08.143733Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n-5.297279 0.000000 0.000000\n0.063224 5.799911 0.000000\n-0.010549 -2.622561 -16.225070\nLi Mn B O\n4 8 8 24\ndirect\n0.169934 0.052103 0.611351 Li\n0.339488 0.186070 0.131120 Li\n0.663688 0.306337 0.364183 Li\n0.668252 0.803805 0.864734 Li\n0.303917 0.301045 0.958667 Mn\n0.823329 0.023194 0.214275 Mn\n0.694608 0.206811 0.538167 Mn\n0.811869 0.541192 0.708620 Mn\n0.188062 0.462226 0.285214 Mn\n0.310350 0.790184 0.456985 Mn\n0.192948 0.964153 0.787482 Mn\n0.702197 0.698340 0.042448 Mn\n0.672986 0.043306 0.704447 B\n0.173207 0.293023 0.454021 B\n0.322295 0.468220 0.795766 B\n0.825936 0.203411 0.049841 B\n0.178228 0.793290 0.952107 B\n0.676580 0.531893 0.207184 B\n0.822595 0.712255 0.545384 B\n0.327982 0.961801 0.293015 B\n0.414723 0.032517 0.695783 O\n0.816934 0.169802 0.653591 O\n0.303835 0.172620 0.506532 O\n0.679319 0.355186 0.012139 O\n0.196141 0.107590 0.246024 O\n0.191608 0.297030 0.831773 O\n0.682174 0.043165 0.089833 O\n0.914450 0.278346 0.446073 O\n0.574184 0.497018 0.803230 O\n0.079247 0.212064 0.054225 O\n0.312374 0.421018 0.402745 O\n0.807066 0.412246 0.260629 O\n0.172334 0.619596 0.758560 O\n0.695970 0.539952 0.582214 O\n0.917714 0.778223 0.949441 O\n0.419965 0.498451 0.195805 O\n0.074519 0.743557 0.552079 O\n0.308843 0.936631 0.903826 O\n0.803832 0.672146 0.160192 O\n0.801229 0.924781 0.757833 O\n0.325512 0.663769 0.996124 O\n0.671112 0.862401 0.507894 O\n0.188691 0.797557 0.329272 O\n0.577033 0.991335 0.306536 O\n",
"nsites": 44,
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"elements": [
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"density": 3.123717071462974,
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"volume": 498.49494155396394,
"volume_molar": 6.822742514058964,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
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"energy": -360.01069653,
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},
{
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