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{
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{
"id": "mp-767538",
"created_at": "2022-09-04T14:46:20.154349Z",
"structure_string": "Na2 Ce2 P2 C2 O14\n1.0\n7.043758 0.000000 0.000000\n0.000000 5.461328 0.000000\n0.000000 0.328153 9.623581\nNa Ce P C O\n2 2 2 2 14\ndirect\n0.520603 0.759995 0.791281 Na\n0.020603 0.240005 0.208719 Na\n0.231237 0.218225 0.653774 Ce\n0.731237 0.781775 0.346226 Ce\n0.736882 0.279814 0.574709 P\n0.236882 0.720186 0.425291 P\n0.267266 0.276797 0.932959 C\n0.767266 0.723203 0.067041 C\n0.745088 0.691116 0.942128 O\n0.268160 0.058595 0.874683 O\n0.285701 0.459474 0.837250 O\n0.914811 0.218335 0.662931 O\n0.558684 0.175855 0.649348 O\n0.256825 0.831969 0.572005 O\n0.716894 0.563102 0.551496 O\n0.216894 0.436898 0.448504 O\n0.756825 0.168031 0.427995 O\n0.058684 0.824145 0.350652 O\n0.414811 0.781665 0.337069 O\n0.785701 0.540526 0.162750 O\n0.768160 0.941405 0.125317 O\n0.245088 0.308884 0.057872 O\n",
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"formula_full": "Na2 Ce2 P2 C2 O14",
"formula_reduced": "NaCePCO7",
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{
"id": "mp-1227538",
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"structure_string": "Ca4 Zr4 Nb4 Fe4 O28\n1.0\n7.387839 0.000000 0.000000\n3.585193 6.489485 0.000000\n1.809019 0.997854 11.411171\nCa Zr Nb Fe O\n4 4 4 4 28\ndirect\n0.252515 0.502708 0.997955 Ca\n0.497732 0.746589 0.497349 Ca\n0.747485 0.497292 0.002045 Ca\n0.502268 0.253411 0.502651 Ca\n0.989810 0.236122 0.528725 Zr\n0.762925 0.008922 0.973325 Zr\n0.010190 0.763878 0.471275 Zr\n0.237075 0.991078 0.026675 Zr\n0.111824 0.385077 0.754588 Nb\n0.619701 0.891692 0.743779 Nb\n0.888176 0.614923 0.245412 Nb\n0.380299 0.108308 0.256221 Nb\n0.864256 0.134017 0.251107 Fe\n0.135744 0.865983 0.748893 Fe\n0.430237 0.532628 0.246356 Fe\n0.569763 0.467372 0.753644 Fe\n0.528509 0.891202 0.914707 O\n0.108031 0.476549 0.585267 O\n0.471491 0.108798 0.085293 O\n0.891969 0.523451 0.414733 O\n0.249300 0.549638 0.781140 O\n0.441549 0.768973 0.714467 O\n0.750700 0.450362 0.218860 O\n0.558451 0.231027 0.285533 O\n0.061206 0.165891 0.707591 O\n0.839775 0.931705 0.792793 O\n0.938794 0.834109 0.292409 O\n0.160225 0.068295 0.207207 O\n0.331888 0.605545 0.401081 O\n0.391106 0.672055 0.094959 O\n0.668112 0.394455 0.598919 O\n0.608894 0.327945 0.905041 O\n0.881351 0.122196 0.078466 O\n0.875983 0.118639 0.423488 O\n0.118649 0.877804 0.921534 O\n0.124017 0.881361 0.576512 O\n0.124814 0.289401 0.929250 O\n0.715548 0.872102 0.569842 O\n0.875186 0.710599 0.070750 O\n0.284452 0.127898 0.430158 O\n0.187745 0.440586 0.214262 O\n0.576024 0.829792 0.289721 O\n0.812255 0.559414 0.785738 O\n0.423976 0.170208 0.710279 O\n",
"nsites": 44,
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"elements": [
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"Nb",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Nb-O-Zr",
"density": 4.759833593059207,
"density_atomic": 0.08042569223492162,
"volume": 547.0888565245668,
"volume_molar": 7.487832050496332,
"formula_full": "Ca4 Zr4 Nb4 Fe4 O28",
"formula_reduced": "CaZrNbFeO7",
"formula_anonymous": "ABCDE7",
"energy": -389.78320513,
"energy_per_atom": -8.8587092075,
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"updated_at": "2021-11-28T01:36:14.397000Z",
"spacegroup": 2
},
{
"id": "mp-768121",
"created_at": "2022-09-04T14:39:24.611713Z",
"structure_string": "Na2 Sb2 P2 C2 O14\n1.0\n6.662999 0.000000 0.000000\n0.000000 5.547128 0.000000\n0.000000 0.203343 9.220941\nNa Sb P C O\n2 2 2 2 14\ndirect\n0.486487 0.237996 0.783724 Na\n0.986487 0.762004 0.216276 Na\n0.760533 0.791889 0.648200 Sb\n0.260533 0.208111 0.351800 Sb\n0.256436 0.721299 0.573921 P\n0.756436 0.278701 0.426079 P\n0.739715 0.721552 0.922891 C\n0.239715 0.278448 0.077109 C\n0.249277 0.308344 0.945410 O\n0.744578 0.938944 0.853131 O\n0.727506 0.541532 0.827222 O\n0.075559 0.799262 0.669518 O\n0.439211 0.831658 0.654466 O\n0.739099 0.167113 0.582976 O\n0.279448 0.445509 0.562247 O\n0.779448 0.554491 0.437753 O\n0.239099 0.832887 0.417024 O\n0.939211 0.168342 0.345534 O\n0.575559 0.200738 0.330482 O\n0.227506 0.458468 0.172778 O\n0.244578 0.061056 0.146869 O\n0.749277 0.691656 0.054590 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "C-Na-O-P-Sb",
"density": 2.920762025766227,
"density_atomic": 0.06455197023217675,
"volume": 340.810666519886,
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"formula_full": "Na2 Sb2 P2 C2 O14",
"formula_reduced": "NaSbPCO7",
"formula_anonymous": "ABCDE7",
"energy": -155.70263562,
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"updated_at": "2021-11-28T01:34:35.628000Z",
"spacegroup": 4
},
{
"id": "mp-1178159",
"created_at": "2022-09-04T14:48:00.633754Z",
"structure_string": "K2 Cr2 P2 C2 O14\n1.0\n10.424134 0.004888 -0.125316\n0.003005 6.258439 -0.001274\n0.175755 -0.001011 5.258706\nK Cr P C O\n2 2 2 2 14\ndirect\n0.210302 0.382456 0.235188 K\n0.789692 0.881950 0.764532 K\n0.358098 0.771726 0.780366 Cr\n0.641899 0.270656 0.219771 Cr\n0.442612 0.267369 0.719523 P\n0.557336 0.766824 0.280658 P\n0.132436 0.753223 0.707196 C\n0.867635 0.252885 0.292632 C\n0.982502 0.236941 0.335779 O\n0.185266 0.762505 0.935315 O\n0.226899 0.759595 0.527324 O\n0.351386 0.074232 0.774801 O\n0.353229 0.460936 0.778006 O\n0.440876 0.762902 0.107208 O\n0.482327 0.269153 0.435793 O\n0.517676 0.769334 0.564428 O\n0.559019 0.262545 0.893066 O\n0.646978 0.959879 0.222132 O\n0.648290 0.573146 0.225480 O\n0.773309 0.259111 0.472727 O\n0.814564 0.261633 0.064620 O\n0.017670 0.736696 0.663455 O\n",
"nsites": 22,
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"elements": [
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"Cr",
"P",
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],
"chemical_system": "C-Cr-K-O-P",
"density": 2.3811499588279674,
"density_atomic": 0.06410079819780168,
"volume": 343.2094547732868,
"volume_molar": 9.394798394579942,
"formula_full": "K2 Cr2 P2 C2 O14",
"formula_reduced": "KCrPCO7",
"formula_anonymous": "ABCDE7",
"energy": -169.6196946,
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"updated_at": "2021-11-28T01:38:23.429000Z",
"spacegroup": 4
},
{
"id": "mp-768688",
"created_at": "2022-09-04T14:43:17.093759Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.240427 0.000000 0.000000\n0.000000 5.115696 0.000000\n0.000000 1.211182 16.665236\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.471219 0.241815 0.131802 Li\n0.971219 0.758185 0.368198 Li\n0.028781 0.241815 0.631802 Li\n0.528781 0.758185 0.868198 Li\n0.760427 0.794563 0.164874 Mn\n0.260427 0.205437 0.335126 Mn\n0.739573 0.794563 0.664874 Mn\n0.239573 0.205437 0.835126 Mn\n0.254260 0.723041 0.212870 P\n0.754260 0.276959 0.287130 P\n0.245740 0.723041 0.712870 P\n0.745740 0.276959 0.787130 P\n0.734034 0.710390 0.025743 C\n0.234034 0.289610 0.474257 C\n0.765966 0.710390 0.525743 C\n0.265966 0.289610 0.974257 C\n0.749722 0.945470 0.052966 O\n0.279519 0.337204 0.045181 O\n0.735231 0.528325 0.087074 O\n0.062896 0.792286 0.157003 O\n0.448037 0.825271 0.161874 O\n0.738723 0.142846 0.207594 O\n0.274652 0.421461 0.232617 O\n0.774652 0.578539 0.267383 O\n0.238723 0.857154 0.292406 O\n0.948037 0.174729 0.338126 O\n0.562896 0.207714 0.342997 O\n0.235231 0.471675 0.412926 O\n0.779519 0.662796 0.454819 O\n0.249722 0.054530 0.447034 O\n0.750278 0.945470 0.552966 O\n0.220481 0.337204 0.545181 O\n0.764769 0.528325 0.587074 O\n0.051963 0.825271 0.661874 O\n0.437104 0.792286 0.657003 O\n0.761277 0.142846 0.707594 O\n0.225348 0.421461 0.732617 O\n0.725348 0.578539 0.767383 O\n0.261277 0.857154 0.792406 O\n0.937104 0.207714 0.842997 O\n0.551963 0.174729 0.838126 O\n0.264769 0.471675 0.912926 O\n0.720481 0.662796 0.954819 O\n0.250278 0.054530 0.947034 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 2.7074263437151282,
"density_atomic": 0.0827031730729502,
"volume": 532.0231179182061,
"volume_molar": 7.281632053812535,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.51923138,
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"updated_at": "2021-11-28T01:36:07.463000Z",
"spacegroup": 14
},
{
"id": "mp-1220084",
"created_at": "2022-09-04T14:44:29.483308Z",
"structure_string": "Nd2 Ti2 Cd2 Sb2 O14\n1.0\n-3.631506 3.765681 5.167604\n3.631506 -3.765681 5.167604\n3.631506 3.765681 -5.167604\nNd Ti Cd Sb O\n2 2 2 2 14\ndirect\n0.500000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.927025 0.177025 0.750000 O\n0.326954 0.576954 0.750000 O\n0.935642 0.579006 0.760024 O\n0.318981 0.175618 0.739976 O\n0.935642 0.175618 0.356637 O\n0.318981 0.579006 0.143363 O\n0.072975 0.822975 0.250000 O\n0.673046 0.423046 0.250000 O\n0.064358 0.420994 0.239976 O\n0.681019 0.824382 0.260024 O\n0.064358 0.824382 0.643363 O\n0.681019 0.420994 0.856637 O\n0.618534 0.868534 0.750000 O\n0.381466 0.131466 0.250000 O\n",
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"formula_full": "Nd2 Ti2 Cd2 Sb2 O14",
"formula_reduced": "NdTiCdSbO7",
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"energy": -165.75856009999998,
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"spacegroup": 74
},
{
"id": "mp-768815",
"created_at": "2022-09-04T14:43:47.817609Z",
"structure_string": "Na2 Sb2 As2 C2 O14\n1.0\n6.917536 0.000000 0.000000\n0.000000 5.674363 0.000000\n0.000000 0.164647 9.402215\nNa Sb As C O\n2 2 2 2 14\ndirect\n0.508645 0.763580 0.791304 Na\n0.008645 0.236420 0.208696 Na\n0.240384 0.206273 0.657356 Sb\n0.740384 0.793727 0.342644 Sb\n0.746797 0.283051 0.571656 As\n0.246797 0.716949 0.428344 As\n0.257258 0.276848 0.925400 C\n0.757258 0.723152 0.074600 C\n0.744254 0.690440 0.946516 O\n0.255543 0.062610 0.864557 O\n0.270291 0.451308 0.825934 O\n0.940373 0.205403 0.679135 O\n0.548428 0.179489 0.665746 O\n0.263606 0.844854 0.594121 O\n0.726572 0.585791 0.541645 O\n0.226572 0.414209 0.458355 O\n0.763606 0.155146 0.405879 O\n0.048428 0.820511 0.334254 O\n0.440373 0.794597 0.320865 O\n0.770291 0.548692 0.174066 O\n0.755543 0.937390 0.135443 O\n0.244254 0.309560 0.053484 O\n",
"nsites": 22,
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"volume": 369.0614816298192,
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"formula_full": "Na2 Sb2 As2 C2 O14",
"formula_reduced": "NaSbAsCO7",
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"spacegroup": 4
},
{
"id": "mp-769599",
"created_at": "2022-09-04T14:42:10.658504Z",
"structure_string": "Na2 Cr2 P2 C2 O14\n1.0\n6.298476 0.000000 0.000000\n0.000000 5.282538 0.000000\n0.000000 0.342902 9.060022\nNa Cr P C O\n2 2 2 2 14\ndirect\n0.522719 0.762445 0.767876 Na\n0.022719 0.237555 0.232124 Na\n0.235772 0.213733 0.659880 Cr\n0.735772 0.786267 0.340120 Cr\n0.742965 0.279838 0.566384 P\n0.242965 0.720162 0.433616 P\n0.256102 0.271586 0.920826 C\n0.756102 0.728414 0.079174 C\n0.757055 0.688195 0.946811 O\n0.250219 0.049204 0.859322 O\n0.258802 0.455824 0.812334 O\n0.938862 0.219042 0.667008 O\n0.550143 0.204537 0.663675 O\n0.254396 0.879929 0.572589 O\n0.735114 0.565211 0.524518 O\n0.235114 0.434789 0.475482 O\n0.754396 0.120071 0.427411 O\n0.050143 0.795463 0.336325 O\n0.438862 0.780958 0.332992 O\n0.758802 0.544176 0.187666 O\n0.750219 0.950796 0.140678 O\n0.257055 0.311805 0.053189 O\n",
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"elements": [
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"formula_full": "Na2 Cr2 P2 C2 O14",
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},
{
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