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{
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"results": [
{
"id": "mp-1210447",
"created_at": "2022-09-04T14:40:57.298740Z",
"structure_string": "Na2 Fe4 P4 O16\n1.0\n5.145644 0.000000 0.000000\n-1.793860 8.773062 0.000000\n-2.295416 -1.612400 8.602861\nNa Fe P O\n2 4 4 16\ndirect\n0.579083 0.810155 0.300563 Na\n0.420917 0.189845 0.699437 Na\n0.683424 0.622734 0.899616 Fe\n0.316576 0.377266 0.100384 Fe\n0.214887 0.760912 0.599347 Fe\n0.785113 0.239088 0.400653 Fe\n0.911535 0.551568 0.252386 P\n0.088465 0.448432 0.747614 P\n0.821592 0.925867 0.730185 P\n0.178408 0.074133 0.269815 P\n0.833135 0.822555 0.853672 O\n0.166865 0.177445 0.146328 O\n0.791265 0.086577 0.776433 O\n0.208735 0.913423 0.223567 O\n0.257844 0.614167 0.738461 O\n0.742156 0.385833 0.261539 O\n0.811600 0.454584 0.776336 O\n0.188400 0.545416 0.223664 O\n0.295649 0.398467 0.877319 O\n0.704351 0.601533 0.122681 O\n0.091099 0.932455 0.672702 O\n0.908901 0.067545 0.327298 O\n0.949056 0.661326 0.407764 O\n0.050944 0.338674 0.592236 O\n0.571085 0.833676 0.579649 O\n0.428915 0.166324 0.420351 O\n",
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],
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"formula_full": "Na2 Fe4 P4 O16",
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"spacegroup": 2
},
{
"id": "mp-1214873",
"created_at": "2022-09-04T14:46:20.309943Z",
"structure_string": "Cd4 P8 Pd2 O16\n1.0\n0.000000 6.503025 8.293239\n6.467786 0.000000 8.293239\n6.467786 6.503025 0.000000\nCd P Pd O\n4 8 2 16\ndirect\n0.125000 0.625000 0.125000 Cd\n0.125000 0.125000 0.625000 Cd\n0.125000 0.125000 0.125000 Cd\n0.625000 0.125000 0.125000 Cd\n0.448463 0.440298 0.787430 P\n0.323809 0.787430 0.440298 P\n0.787430 0.323809 0.448463 P\n0.801537 0.809702 0.462570 P\n0.440298 0.448463 0.323809 P\n0.926191 0.462570 0.809702 P\n0.462570 0.926191 0.801537 P\n0.809702 0.801537 0.926191 P\n0.750000 0.750000 0.750000 Pd\n0.500000 0.500000 0.500000 Pd\n0.568818 0.321095 0.217715 O\n0.892372 0.217715 0.321095 O\n0.217715 0.892372 0.568818 O\n0.681182 0.928905 0.032285 O\n0.321095 0.568818 0.892372 O\n0.357628 0.032285 0.928905 O\n0.032285 0.357628 0.681182 O\n0.928905 0.681182 0.357628 O\n0.567636 0.270806 0.880714 O\n0.280845 0.880714 0.270806 O\n0.880714 0.280845 0.567636 O\n0.682364 0.979194 0.369286 O\n0.270806 0.567636 0.280845 O\n0.969155 0.369286 0.979194 O\n0.369286 0.969155 0.682364 O\n0.979194 0.682364 0.969155 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Cd",
"P",
"Pd",
"O"
],
"chemical_system": "Cd-O-P-Pd",
"density": 2.7760092552675584,
"density_atomic": 0.04300272849614696,
"volume": 697.6301516004501,
"volume_molar": 14.004089904526833,
"formula_full": "Cd4 P8 Pd2 O16",
"formula_reduced": "Cd2P4PdO8",
"formula_anonymous": "AB2C4D8",
"energy": -187.89835074,
"energy_per_atom": -6.263278358,
"energy_above_hull": null,
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"energy_uncorrected": -176.90635074,
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"updated_at": "2021-11-28T01:37:26.261000Z",
"spacegroup": 70
},
{
"id": "mp-776625",
"created_at": "2022-09-04T14:40:05.022933Z",
"structure_string": "Li6 Ti4 P6 O24\n1.0\n8.476411 0.000000 0.000000\n4.235053 7.367359 0.000000\n4.220321 2.430287 7.691206\nLi Ti P O\n6 4 6 24\ndirect\n0.244044 0.569281 0.355026 Li\n0.330492 0.071868 0.862865 Li\n0.076390 0.733067 0.864507 Li\n0.924516 0.268695 0.139500 Li\n0.669859 0.923302 0.138873 Li\n0.732817 0.331547 0.859418 Li\n0.144347 0.143383 0.563078 Ti\n0.346280 0.350826 0.957138 Ti\n0.645111 0.654543 0.043596 Ti\n0.846557 0.856273 0.438712 Ti\n0.044146 0.456655 0.750041 P\n0.542085 0.251499 0.250434 P\n0.250130 0.957398 0.251919 P\n0.747708 0.042966 0.750074 P\n0.460580 0.748363 0.749290 P\n0.957029 0.539908 0.249613 P\n0.205548 0.150233 0.100255 O\n0.151415 0.532428 0.099102 O\n0.017736 0.604956 0.574922 O\n0.143729 0.252573 0.732465 O\n0.126910 0.853498 0.278963 O\n0.541425 0.208104 0.099868 O\n0.385377 0.207465 0.417568 O\n0.164731 0.495834 0.806819 O\n0.504976 0.466894 0.198457 O\n0.200652 0.997358 0.417679 O\n0.747373 0.128738 0.266590 O\n0.465752 0.835148 0.195057 O\n0.531548 0.166496 0.808980 O\n0.256149 0.870801 0.731519 O\n0.799983 0.004189 0.582438 O\n0.496296 0.533403 0.807779 O\n0.831527 0.506416 0.192155 O\n0.613538 0.799303 0.577566 O\n0.472688 0.797629 0.889578 O\n0.870527 0.142843 0.731707 O\n0.857748 0.744563 0.267074 O\n0.996654 0.389771 0.417354 O\n0.847173 0.461784 0.896640 O\n0.790451 0.849001 0.901381 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.775972011507255,
"density_atomic": 0.08328019021969701,
"volume": 480.3062996671614,
"volume_molar": 7.2311803612759675,
"formula_full": "Li6 Ti4 P6 O24",
"formula_reduced": "Li3Ti2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -309.27877944,
"energy_per_atom": -7.731969486,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.400000Z",
"spacegroup": 1
},
{
"id": "mp-774255",
"created_at": "2022-09-04T14:47:00.502561Z",
"structure_string": "K6 Cr2 P2 C2 O14\n1.0\n9.942557 -0.000285 0.131937\n-0.000196 6.807099 0.000092\n0.061056 0.000076 5.732920\nK Cr P C O\n6 2 2 2 14\ndirect\n0.078295 0.249995 0.759350 K\n0.271682 0.010247 0.246139 K\n0.271680 0.489744 0.246155 K\n0.728337 0.510243 0.753822 K\n0.728331 0.989750 0.753829 K\n0.921723 0.749984 0.240612 K\n0.358457 0.750105 0.756779 Cr\n0.641579 0.250028 0.243368 Cr\n0.423244 0.249998 0.704515 P\n0.576733 0.750005 0.295498 P\n0.079961 0.749993 0.730475 C\n0.920060 0.250002 0.269526 C\n0.049552 0.249998 0.238691 O\n0.158772 0.749981 0.912619 O\n0.135196 0.749996 0.523461 O\n0.332223 0.064934 0.752014 O\n0.332202 0.435000 0.752027 O\n0.464726 0.249988 0.438624 O\n0.453060 0.749997 0.139451 O\n0.546950 0.249986 0.860530 O\n0.535217 0.749988 0.561370 O\n0.667773 0.564984 0.248006 O\n0.667771 0.935035 0.248023 O\n0.864832 0.250001 0.476525 O\n0.841202 0.250010 0.087360 O\n0.950442 0.750007 0.761230 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"K",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-K-O-P",
"density": 2.7759580500983105,
"density_atomic": 0.06701911551299157,
"volume": 387.9490172465785,
"volume_molar": 8.985706113702166,
"formula_full": "K6 Cr2 P2 C2 O14",
"formula_reduced": "K3CrPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -185.52970089,
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"updated_at": "2021-11-28T01:37:54.466000Z",
"spacegroup": 11
},
{
"id": "mp-767753",
"created_at": "2022-09-04T14:41:23.638959Z",
"structure_string": "Li2 Fe2 Si8 O19\n1.0\n4.913033 0.000000 0.000000\n-2.441670 6.753699 0.000000\n-2.445754 -2.787876 11.794870\nLi Fe Si O\n2 2 8 19\ndirect\n0.335602 0.001031 0.605566 Li\n0.731537 0.996476 0.395851 Li\n0.181133 0.736141 0.412371 Fe\n0.044658 0.273504 0.586191 Fe\n0.533023 0.310676 0.078014 Si\n0.701405 0.856657 0.824114 Si\n0.688903 0.720347 0.569405 Si\n0.476046 0.725578 0.170674 Si\n0.580494 0.275364 0.829005 Si\n0.400002 0.275492 0.429696 Si\n0.022063 0.142704 0.175363 Si\n0.142727 0.689303 0.921974 Si\n0.258998 0.129172 0.102160 O\n0.841122 0.271496 0.118187 O\n0.663179 0.727616 0.699406 O\n0.000944 0.724958 0.544819 O\n0.576762 0.529784 0.153818 O\n0.603317 0.905535 0.530754 O\n0.380555 0.762176 0.287313 O\n0.674434 0.073741 0.815483 O\n0.213522 0.694089 0.057000 O\n0.462689 0.306081 0.943036 O\n0.785298 0.925668 0.183198 O\n0.333917 0.241151 0.712311 O\n0.167990 0.089535 0.468172 O\n0.894883 0.469854 0.846714 O\n0.731472 0.271078 0.453670 O\n0.235982 0.270604 0.300295 O\n0.408321 0.496632 0.500784 O\n0.448403 0.729131 0.881204 O\n0.023405 0.869927 0.898025 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.775905666375632,
"density_atomic": 0.0792094783236044,
"volume": 391.3673042177076,
"volume_molar": 7.6028032092283135,
"formula_full": "Li2 Fe2 Si8 O19",
"formula_reduced": "Li2Fe2Si8O19",
"formula_anonymous": "A2B2C8D19",
"energy": -247.70445244,
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"spacegroup": 1
},
{
"id": "mp-32625",
"created_at": "2022-09-04T14:46:55.170914Z",
"structure_string": "Mo6 Cl24\n1.0\n11.144647 0.000000 0.000000\n0.000000 6.397063 0.000000\n0.000000 6.304062 11.969771\nMo Cl\n6 24\ndirect\n0.746347 0.000000 0.750000 Mo\n0.404456 0.000000 0.750000 Mo\n0.253653 0.000000 0.250000 Mo\n0.595544 0.000000 0.250000 Mo\n0.921622 0.500000 0.750000 Mo\n0.078378 0.500000 0.250000 Mo\n0.430791 0.398420 0.645625 Cl\n0.270025 0.030700 0.868159 Cl\n0.585874 0.020138 0.866117 Cl\n0.585874 0.979862 0.633883 Cl\n0.899117 0.932821 0.634682 Cl\n0.569209 0.398420 0.145625 Cl\n0.270025 0.969300 0.631841 Cl\n0.758248 0.567670 0.858946 Cl\n0.729975 0.030700 0.368159 Cl\n0.430791 0.601580 0.854375 Cl\n0.414126 0.020138 0.366117 Cl\n0.058214 0.524940 0.868440 Cl\n0.414126 0.979862 0.133883 Cl\n0.058214 0.475060 0.631560 Cl\n0.100883 0.932821 0.134682 Cl\n0.729975 0.969300 0.131841 Cl\n0.758248 0.432330 0.641054 Cl\n0.241752 0.567670 0.358946 Cl\n0.899117 0.067179 0.865318 Cl\n0.569209 0.601580 0.354375 Cl\n0.941786 0.524940 0.368440 Cl\n0.941786 0.475060 0.131560 Cl\n0.241752 0.432330 0.141054 Cl\n0.100883 0.067179 0.365318 Cl\n",
"nsites": 30,
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"elements": [
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],
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"density": 2.7758228102092755,
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"volume": 853.3609912929247,
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"formula_full": "Mo6 Cl24",
"formula_reduced": "MoCl4",
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"energy": -148.42956744999998,
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"spacegroup": 13
},
{
"id": "mp-17234",
"created_at": "2022-09-04T14:39:59.961928Z",
"structure_string": "K4 Ti4 P8 O28\n1.0\n10.442528 0.000000 0.000000\n0.000000 7.520289 0.000000\n0.000000 2.370117 7.950075\nK Ti P O\n4 4 8 28\ndirect\n0.175565 0.180635 0.440853 K\n0.675565 0.819365 0.059147 K\n0.824435 0.819365 0.559147 K\n0.324435 0.180635 0.940853 K\n0.101629 0.764082 0.259561 Ti\n0.601629 0.235918 0.240439 Ti\n0.898371 0.235918 0.740439 Ti\n0.398371 0.764082 0.759561 Ti\n0.402220 0.866643 0.326450 P\n0.902220 0.133357 0.173550 P\n0.597780 0.133357 0.673550 P\n0.097780 0.866643 0.826450 P\n0.361240 0.556274 0.189856 P\n0.861240 0.443726 0.310144 P\n0.638760 0.443726 0.810144 P\n0.138760 0.556274 0.689856 P\n0.408537 0.849742 0.513548 O\n0.908537 0.150258 0.986452 O\n0.591463 0.150258 0.486452 O\n0.091463 0.849742 0.013548 O\n0.267956 0.921753 0.253864 O\n0.767956 0.078247 0.246136 O\n0.732044 0.078247 0.746136 O\n0.232044 0.921753 0.753864 O\n0.004410 0.004254 0.275886 O\n0.504410 0.995746 0.224114 O\n0.995590 0.995746 0.724114 O\n0.495590 0.004254 0.775886 O\n0.435842 0.661377 0.309842 O\n0.935842 0.338623 0.190158 O\n0.564158 0.338623 0.690158 O\n0.064158 0.661377 0.809842 O\n0.280873 0.544278 0.738051 O\n0.780873 0.455722 0.761949 O\n0.719127 0.455722 0.261949 O\n0.219127 0.544278 0.238052 O\n0.579748 0.636609 0.771264 O\n0.079748 0.363391 0.728736 O\n0.420252 0.363391 0.228736 O\n0.920252 0.636609 0.271264 O\n0.388411 0.676376 0.009498 O\n0.888411 0.323624 0.490502 O\n0.611589 0.323624 0.990502 O\n0.111589 0.676376 0.509498 O\n",
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],
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"volume": 624.3259759943402,
"volume_molar": 8.544952062641586,
"formula_full": "K4 Ti4 P8 O28",
"formula_reduced": "KTiP2O7",
"formula_anonymous": "ABC2D7",
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"updated_at": "2021-11-28T01:34:46.355000Z",
"spacegroup": 14
},
{
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