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{
"id": "mp-1196604",
"created_at": "2022-09-04T14:40:30.692422Z",
"structure_string": "Na4 Ce4 P8 H8 C4 O28\n1.0\n15.596726 0.000000 0.000000\n0.000000 6.679570 0.000000\n0.000000 0.032871 6.752541\nNa Ce P H C O\n4 4 8 8 4 28\ndirect\n0.968293 0.142018 0.190739 Na\n0.468293 0.357982 0.809261 Na\n0.031707 0.857982 0.809261 Na\n0.531707 0.642018 0.190739 Na\n0.890483 0.385288 0.693908 Ce\n0.390483 0.114712 0.306092 Ce\n0.109517 0.614712 0.306092 Ce\n0.609517 0.885288 0.693908 Ce\n0.095078 0.368906 0.812720 P\n0.595078 0.131094 0.187280 P\n0.904922 0.631094 0.187280 P\n0.404922 0.868906 0.812720 P\n0.838433 0.889105 0.528238 P\n0.338433 0.610895 0.471762 P\n0.161567 0.110895 0.471762 P\n0.661567 0.389105 0.528238 P\n0.237427 0.325888 0.687870 H\n0.737427 0.174112 0.312130 H\n0.762573 0.674112 0.312130 H\n0.262573 0.825888 0.687870 H\n0.202260 0.112943 0.822026 H\n0.702260 0.387057 0.177974 H\n0.797740 0.887057 0.177974 H\n0.297740 0.612943 0.822026 H\n0.182585 0.225775 0.711691 C\n0.682585 0.274225 0.288309 C\n0.817415 0.774225 0.288309 C\n0.317415 0.725775 0.711691 C\n0.893616 0.744300 0.650082 O\n0.393616 0.755700 0.349918 O\n0.106384 0.255700 0.349918 O\n0.606384 0.244300 0.650082 O\n0.021293 0.222705 0.860230 O\n0.521293 0.277295 0.139770 O\n0.978707 0.777295 0.139770 O\n0.478707 0.722705 0.860230 O\n0.886741 0.089555 0.496933 O\n0.386741 0.410445 0.503067 O\n0.113259 0.910445 0.503067 O\n0.613259 0.589555 0.496933 O\n0.061617 0.526562 0.663352 O\n0.561617 0.973438 0.336648 O\n0.938383 0.473438 0.336648 O\n0.438383 0.026562 0.663352 O\n0.748078 0.927923 0.612030 O\n0.248078 0.572077 0.387970 O\n0.251922 0.072077 0.387970 O\n0.751922 0.427923 0.612030 O\n0.128359 0.475342 0.000614 O\n0.628359 0.024658 0.999386 O\n0.871641 0.524658 0.999386 O\n0.371641 0.975342 0.000614 O\n0.847607 0.180736 0.915932 O\n0.347607 0.319264 0.084068 O\n0.152393 0.819264 0.084068 O\n0.652393 0.680736 0.915932 O\n",
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"formula_full": "Na4 Ce4 P8 H8 C4 O28",
"formula_reduced": "NaCeP2H2CO7",
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"updated_at": "2021-11-28T01:35:00.435000Z",
"spacegroup": 14
},
{
"id": "mp-769074",
"created_at": "2022-09-04T14:40:30.685373Z",
"structure_string": "Na2 Li1 Ti3 Al1 P6 O24\n1.0\n8.564624 0.000000 0.000000\n4.256656 7.444542 0.000000\n4.238534 2.455981 7.281927\nNa Li Ti Al P O\n2 1 3 1 6 24\ndirect\n0.989354 0.997711 0.998546 Na\n0.503170 0.512023 0.497080 Na\n0.346076 0.152269 0.743825 Li\n0.352553 0.360789 0.938633 Ti\n0.856744 0.857780 0.428955 Ti\n0.642468 0.646979 0.068657 Ti\n0.139539 0.147051 0.562893 Al\n0.457418 0.758449 0.747213 P\n0.754388 0.039515 0.747532 P\n0.033549 0.461726 0.748048 P\n0.962138 0.531882 0.257236 P\n0.248574 0.966734 0.251715 P\n0.529791 0.250346 0.260918 P\n0.279778 0.939620 0.735462 O\n0.428380 0.586847 0.762163 O\n0.629971 0.787825 0.575452 O\n0.717701 0.869358 0.921891 O\n0.924033 0.068588 0.732308 O\n0.570232 0.217563 0.759148 O\n0.864430 0.495856 0.920765 O\n0.223493 0.429477 0.760750 O\n0.996460 0.365048 0.426234 O\n0.940287 0.719549 0.262159 O\n0.492266 0.720876 0.921608 O\n0.214898 0.002759 0.420632 O\n0.785129 0.004566 0.576275 O\n0.495079 0.287402 0.085302 O\n0.067572 0.273868 0.734343 O\n0.002032 0.633469 0.577254 O\n0.778861 0.558832 0.238924 O\n0.130388 0.501971 0.079266 O\n0.422364 0.782117 0.237404 O\n0.076614 0.941080 0.261710 O\n0.286704 0.130764 0.069491 O\n0.364858 0.213830 0.436017 O\n0.556798 0.425316 0.240885 O\n0.716909 0.079162 0.263308 O\n",
"nsites": 37,
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"density_atomic": 0.07969097075479492,
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"volume_molar": 7.5568671117457225,
"formula_full": "Na2 Li1 Ti3 Al1 P6 O24",
"formula_reduced": "Na2LiTi3Al(PO4)6",
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"energy": -293.87947552,
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"updated_at": "2021-11-28T01:35:02.823000Z",
"spacegroup": 1
},
{
"id": "mp-772547",
"created_at": "2022-09-04T14:42:17.489734Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.816774 0.000000 0.000000\n-0.046558 8.966373 0.000000\n-0.020036 -0.039588 10.331538\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.252349 0.083072 0.121288 Na\n0.251906 0.083725 0.618881 Na\n0.001290 0.257606 0.375996 Na\n0.001767 0.259582 0.876296 Na\n0.498342 0.259131 0.876407 Na\n0.501801 0.741846 0.124893 Na\n0.998316 0.741451 0.124710 Na\n0.501908 0.741146 0.622961 Na\n0.998224 0.741042 0.622609 Na\n0.750298 0.916767 0.879401 Na\n0.490737 0.266650 0.379556 Li\n0.745920 0.917855 0.377841 Li\n0.749022 0.360626 0.113187 Mn\n0.747685 0.360353 0.608834 Mn\n0.249684 0.639907 0.387938 Mn\n0.250132 0.637875 0.889600 Mn\n0.253100 0.409272 0.150486 P\n0.249784 0.410503 0.646258 P\n0.746304 0.591459 0.350545 P\n0.750023 0.588458 0.851285 P\n0.748324 0.059384 0.137880 C\n0.749172 0.055366 0.627550 C\n0.256100 0.943941 0.368403 C\n0.250067 0.939852 0.867847 C\n0.267644 0.088542 0.358806 O\n0.249116 0.083957 0.857170 O\n0.749624 0.117596 0.022404 O\n0.748422 0.108895 0.510608 O\n0.744859 0.146537 0.238892 O\n0.748153 0.145852 0.727321 O\n0.067099 0.318082 0.111230 O\n0.433505 0.318101 0.104850 O\n0.064769 0.318709 0.606211 O\n0.431207 0.318323 0.601826 O\n0.262016 0.424195 0.301844 O\n0.736567 0.431535 0.409566 O\n0.252890 0.427411 0.797071 O\n0.750415 0.430715 0.912425 O\n0.250167 0.568108 0.091228 O\n0.748716 0.572920 0.200180 O\n0.249845 0.568942 0.586808 O\n0.749403 0.570208 0.700707 O\n0.567978 0.689438 0.390635 O\n0.931663 0.681438 0.393179 O\n0.567356 0.680712 0.892444 O\n0.933646 0.681258 0.892495 O\n0.249666 0.860229 0.264864 O\n0.250441 0.855438 0.764872 O\n0.250141 0.880177 0.481195 O\n0.250744 0.877660 0.981500 O\n0.750822 0.915633 0.153502 O\n0.750864 0.912519 0.645519 O\n",
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"elements": [
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"volume": 631.4815622930197,
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"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
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{
"id": "mp-867682",
"created_at": "2022-09-04T14:40:33.070384Z",
"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n4.424348 5.312308 0.051949\n-5.884107 5.293871 -0.013372\n-2.063204 -2.792536 6.462034\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.747328 0.821055 0.180224 Li\n0.247350 0.321033 0.180267 Li\n0.496816 0.499666 0.993835 V\n0.997062 0.999768 0.994103 V\n0.002555 0.498246 0.502510 Cr\n0.502753 0.998109 0.502589 Cr\n0.275556 0.841792 0.756008 P\n0.775647 0.341751 0.756092 P\n0.724299 0.162531 0.243698 P\n0.224284 0.662510 0.243689 P\n0.195494 0.932953 0.907291 O\n0.695448 0.432875 0.907260 O\n0.588104 0.235485 0.597412 O\n0.087919 0.735640 0.597232 O\n0.342114 0.982917 0.664509 O\n0.842062 0.482885 0.664520 O\n0.518133 0.276898 0.125325 O\n0.018154 0.776910 0.125306 O\n0.478763 0.732477 0.901964 O\n0.978960 0.232618 0.902082 O\n0.665479 0.013094 0.336111 O\n0.165346 0.513111 0.336055 O\n0.420933 0.763606 0.395382 O\n0.920898 0.263635 0.395370 O\n0.789036 0.063971 0.086352 O\n0.288887 0.563889 0.086331 O\n0.233957 0.090944 0.260050 F\n0.733852 0.591004 0.259906 F\n0.767320 0.911980 0.738449 F\n0.267027 0.412048 0.737965 F\n",
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"formula_full": "Li2 V2 Cr2 P4 O16 F4",
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{
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"structure_string": "Li4 Mn1 Cr2 Fe3 P6 O24\n1.0\n8.375514 0.000000 0.000000\n3.769128 7.694433 0.000000\n3.869990 2.534146 7.370350\nLi Mn Cr Fe P O\n4 1 2 3 6 24\ndirect\n0.250878 0.640895 0.858348 Li\n0.746830 0.342144 0.160320 Li\n0.351429 0.156108 0.749242 Li\n0.149563 0.749771 0.344207 Li\n0.152581 0.157161 0.160723 Mn\n0.996199 0.005360 0.000131 Cr\n0.503143 0.501670 0.494067 Cr\n0.852303 0.857607 0.851595 Fe\n0.648909 0.646392 0.643943 Fe\n0.348978 0.342456 0.344009 Fe\n0.749405 0.044861 0.458730 P\n0.444146 0.747354 0.038184 P\n0.054756 0.460531 0.751561 P\n0.933369 0.560151 0.251938 P\n0.567927 0.247396 0.942469 P\n0.250664 0.937538 0.559180 P\n0.894063 0.524218 0.676303 O\n0.672878 0.890380 0.503975 O\n0.929577 0.746155 0.088741 O\n0.465672 0.679257 0.891483 O\n0.954230 0.406791 0.192356 O\n0.742016 0.581987 0.406770 O\n0.760640 0.092252 0.920002 O\n0.576159 0.410739 0.759912 O\n0.821174 0.001708 0.612436 O\n0.402133 0.742228 0.588116 O\n0.899559 0.063862 0.268060 O\n0.608013 0.819308 0.978668 O\n0.408997 0.182936 0.970926 O\n0.100220 0.910290 0.752236 O\n0.597957 0.238770 0.437602 O\n0.190355 0.960355 0.406231 O\n0.433640 0.597452 0.228845 O\n0.248529 0.899285 0.064723 O\n0.250401 0.436518 0.600782 O\n0.031899 0.604810 0.824955 O\n0.541302 0.303316 0.099412 O\n0.064259 0.265076 0.897652 O\n0.310186 0.097116 0.529472 O\n0.095058 0.524795 0.314697 O\n",
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{
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"structure_string": "Tl2 P2 C8 S8 N16 O8\n1.0\n7.223245 -7.484147 0.000000\n7.223245 7.484147 0.000000\n0.000000 0.000000 8.013361\nTl P C S N O\n2 2 8 8 16 8\ndirect\n0.500000 0.500000 0.250000 Tl\n0.500000 0.500000 0.750000 Tl\n0.000000 0.000000 0.000000 P\n0.000000 0.000000 0.500000 P\n0.614358 0.824054 0.000000 C\n0.385642 0.175946 0.000000 C\n0.175946 0.385642 0.500000 C\n0.824054 0.614358 0.500000 C\n0.822458 0.400610 0.000000 C\n0.177542 0.599390 0.000000 C\n0.599390 0.177542 0.500000 C\n0.400610 0.822458 0.500000 C\n0.283424 0.461577 0.000000 S\n0.716576 0.538423 0.000000 S\n0.538423 0.716576 0.500000 S\n0.461577 0.283424 0.500000 S\n0.470123 0.718132 0.000000 S\n0.529877 0.281868 0.000000 S\n0.281868 0.529877 0.500000 S\n0.718132 0.470123 0.500000 S\n0.853837 0.362671 0.149525 N\n0.146163 0.637329 0.850475 N\n0.146163 0.637329 0.149525 N\n0.637329 0.146163 0.350475 N\n0.853837 0.362671 0.850475 N\n0.362671 0.853837 0.649525 N\n0.362671 0.853837 0.350475 N\n0.637329 0.146163 0.649525 N\n0.144357 0.344297 0.350941 N\n0.855643 0.655703 0.649059 N\n0.855643 0.655703 0.350941 N\n0.655703 0.855643 0.149059 N\n0.144357 0.344297 0.649059 N\n0.344297 0.144357 0.850941 N\n0.344297 0.144357 0.149059 N\n0.655703 0.855643 0.850941 N\n0.993284 0.114583 0.125569 O\n0.006716 0.885417 0.874431 O\n0.006716 0.885417 0.125569 O\n0.885417 0.006716 0.374431 O\n0.993284 0.114583 0.874431 O\n0.114583 0.993284 0.625569 O\n0.114583 0.993284 0.374431 O\n0.885417 0.006716 0.625569 O\n",
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{
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{
"id": "mp-1197935",
"created_at": "2022-09-04T14:40:34.922074Z",
"structure_string": "As16 H4 C2 S20 N40 Cl4\n1.0\n8.665983 8.549291 0.000000\n-8.665983 8.549291 0.000000\n0.000000 1.428713 11.747733\nAs H C S N Cl\n16 4 2 20 40 4\ndirect\n0.374203 0.370645 0.669715 As\n0.629355 0.625797 0.830285 As\n0.625797 0.629355 0.330285 As\n0.370645 0.374203 0.169715 As\n0.181177 0.295598 0.506157 As\n0.704402 0.818823 0.993843 As\n0.818823 0.704402 0.493843 As\n0.295598 0.181177 0.006157 As\n0.352804 0.681039 0.579355 As\n0.318961 0.647196 0.920645 As\n0.647196 0.318961 0.420645 As\n0.681039 0.352804 0.079355 As\n0.153094 0.644386 0.403254 As\n0.355614 0.846906 0.096746 As\n0.846906 0.355614 0.596746 As\n0.644386 0.153094 0.903254 As\n0.078580 0.998024 0.190675 H\n0.001976 0.921420 0.309325 H\n0.921420 0.001976 0.809325 H\n0.998024 0.078580 0.690675 H\n0.004536 0.995464 0.250000 C\n0.995464 0.004536 0.750000 C\n0.359227 0.137321 0.595920 S\n0.862679 0.640773 0.904080 S\n0.640773 0.862679 0.404080 S\n0.137321 0.359227 0.095920 S\n0.129591 0.320854 0.761451 S\n0.679146 0.870409 0.738549 S\n0.870409 0.679146 0.238549 S\n0.320854 0.129591 0.261451 S\n0.234415 0.874370 0.459010 S\n0.125630 0.765585 0.040990 S\n0.765585 0.125630 0.540990 S\n0.874370 0.234415 0.959010 S\n0.114156 0.602473 0.665776 S\n0.397527 0.885844 0.834224 S\n0.885844 0.397527 0.334224 S\n0.602473 0.114156 0.165776 S\n0.348499 0.490309 0.432782 S\n0.509691 0.651501 0.067218 S\n0.651501 0.509691 0.567218 S\n0.490309 0.348499 0.932782 S\n0.425987 0.225057 0.650498 N\n0.774943 0.574013 0.849502 N\n0.574013 0.774943 0.349502 N\n0.225057 0.425987 0.150498 N\n0.245316 0.157860 0.550980 N\n0.842140 0.754684 0.949020 N\n0.754684 0.842140 0.449020 N\n0.157860 0.245316 0.050980 N\n0.253003 0.332741 0.780701 N\n0.667259 0.746997 0.719299 N\n0.746997 0.667259 0.219299 N\n0.332741 0.253003 0.280701 N\n0.086946 0.303717 0.644630 N\n0.696283 0.913054 0.855370 N\n0.913054 0.696283 0.355370 N\n0.303717 0.086946 0.144630 N\n0.313134 0.830204 0.546606 N\n0.169796 0.686866 0.953394 N\n0.686866 0.169796 0.453394 N\n0.830204 0.313134 0.046606 N\n0.159258 0.801304 0.396296 N\n0.198696 0.840742 0.103704 N\n0.840742 0.198696 0.603704 N\n0.801304 0.159258 0.896296 N\n0.233668 0.630970 0.689379 N\n0.369030 0.766332 0.810621 N\n0.766332 0.369030 0.310621 N\n0.630970 0.233668 0.189379 N\n0.068727 0.618569 0.547570 N\n0.381431 0.931273 0.952430 N\n0.931273 0.381431 0.452430 N\n0.618569 0.068727 0.047570 N\n0.294478 0.395965 0.537426 N\n0.604035 0.705522 0.962574 N\n0.705522 0.604035 0.462574 N\n0.395965 0.294478 0.037426 N\n0.298361 0.616515 0.450484 N\n0.383485 0.701639 0.049516 N\n0.701639 0.383485 0.549516 N\n0.616515 0.298361 0.950484 N\n0.007646 0.112400 0.330511 Cl\n0.887600 0.992354 0.169489 Cl\n0.992354 0.887600 0.669489 Cl\n0.112400 0.007646 0.830511 Cl\n",
"nsites": 86,
"nelements": 6,
"elements": [
"As",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "As-C-Cl-H-N-S",
"density": 2.4517739822597373,
"density_atomic": 0.049404493999707796,
"volume": 1740.7323309597837,
"volume_molar": 12.189459444793863,
"formula_full": "As16 H4 C2 S20 N40 Cl4",
"formula_reduced": "As8H2CS10(N10Cl)2",
"formula_anonymous": "AB2C2D8E10F20",
"energy": -513.08320094,
"energy_per_atom": -5.966083731860465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.4712009400001,
"band_gap": 1.3071,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.5e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.853000Z",
"spacegroup": 15
},
{
"id": "mp-1233860",
"created_at": "2022-09-04T14:40:35.360208Z",
"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.698885 -0.017028 -0.012023\n4.366119 7.523827 -0.012020\n4.366118 2.508653 7.093286\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.249890 0.249890 0.249890 Mg\n0.128039 0.128039 0.128038 Fe\n0.372628 0.372628 0.372628 Fe\n0.647488 0.647489 0.647488 Fe\n0.999419 0.999423 0.999423 Ni\n0.505603 0.505601 0.505602 Ni\n0.853511 0.853511 0.853511 Sb\n0.042655 0.745480 0.457551 P\n0.457552 0.042655 0.745480 P\n0.745480 0.457552 0.042655 P\n0.253413 0.546629 0.946229 P\n0.546629 0.946229 0.253413 P\n0.946230 0.253413 0.546629 P\n0.115760 0.297607 0.505733 O\n0.297607 0.505732 0.115760 O\n0.038473 0.896204 0.261784 O\n0.505733 0.115760 0.297607 O\n0.981622 0.850489 0.595248 O\n0.243978 0.608175 0.453452 O\n0.261784 0.038473 0.896204 O\n0.453452 0.243978 0.608176 O\n0.199646 0.380738 0.994912 O\n0.608176 0.453451 0.243979 O\n0.082980 0.745221 0.931748 O\n0.380738 0.994911 0.199646 O\n0.595249 0.981622 0.850489 O\n0.896204 0.261785 0.038473 O\n0.407230 0.576791 0.750892 O\n0.850488 0.595249 0.981622 O\n0.576791 0.750892 0.407230 O\n0.745221 0.931748 0.082980 O\n0.750892 0.407230 0.576790 O\n0.994912 0.199646 0.380738 O\n0.531674 0.904285 0.646821 O\n0.931748 0.082980 0.745221 O\n0.646821 0.531675 0.904285 O\n0.904285 0.646822 0.531675 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Fe",
"Ni",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Mg-Ni-O-P-Sb",
"density": 3.5716452373635446,
"density_atomic": 0.0795183111778964,
"volume": 465.30163244066534,
"volume_molar": 7.573275476798565,
"formula_full": "Mg1 Fe3 Ni2 Sb1 P6 O24",
"formula_reduced": "MgFe3Ni2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -277.75457699000003,
"energy_per_atom": -7.5068804591891904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.41657699,
"band_gap": 1.6271000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.584000Z",
"spacegroup": 146
}
]
}