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{
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{
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{
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"structure_string": "Na10 Ti6 F28\n1.0\n7.600576 0.000000 0.000000\n0.000000 7.600576 0.000000\n0.000000 0.000000 10.539403\nNa Ti F\n10 6 28\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.273445 0.773445 0.250000 Na\n0.726555 0.226555 0.750000 Na\n0.726555 0.226555 0.250000 Na\n0.273445 0.773445 0.750000 Na\n0.226555 0.273445 0.250000 Na\n0.773445 0.726555 0.750000 Na\n0.773445 0.726555 0.250000 Na\n0.226555 0.273445 0.750000 Na\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.184567 F\n0.000000 0.000000 0.815433 F\n0.500000 0.500000 0.315433 F\n0.500000 0.500000 0.684567 F\n0.073229 0.248348 0.000000 F\n0.926771 0.751652 0.000000 F\n0.751652 0.073229 0.000000 F\n0.248348 0.926771 0.000000 F\n0.426771 0.748348 0.500000 F\n0.573229 0.251652 0.500000 F\n0.748348 0.573229 0.500000 F\n0.251652 0.426771 0.500000 F\n0.189235 0.534445 0.126872 F\n0.810765 0.465555 0.873128 F\n0.810765 0.465555 0.126872 F\n0.189235 0.534445 0.873128 F\n0.465555 0.189235 0.126872 F\n0.534445 0.810765 0.873128 F\n0.534445 0.810765 0.126872 F\n0.465555 0.189235 0.873128 F\n0.310765 0.034445 0.373128 F\n0.689235 0.965555 0.626872 F\n0.689235 0.965555 0.373128 F\n0.310765 0.034445 0.626872 F\n0.034445 0.689235 0.373128 F\n0.965555 0.310765 0.626872 F\n0.965555 0.310765 0.373128 F\n0.034445 0.689235 0.626872 F\n",
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{
"id": "mp-1200505",
"created_at": "2022-09-04T14:45:03.234752Z",
"structure_string": "Na4 Ti4 Si8 O26\n1.0\n4.374977 12.421376 0.000000\n-4.374977 12.421376 0.000000\n0.000000 0.888963 5.186756\nNa Ti Si O\n4 4 8 26\ndirect\n0.049005 0.652678 0.299993 Na\n0.652678 0.049005 0.799993 Na\n0.950995 0.347322 0.700007 Na\n0.347322 0.950995 0.200007 Na\n0.741785 0.558254 0.211588 Ti\n0.558254 0.741785 0.711588 Ti\n0.258215 0.441746 0.788412 Ti\n0.441746 0.258215 0.288412 Ti\n0.859388 0.674342 0.774403 Si\n0.674342 0.859388 0.274403 Si\n0.140612 0.325658 0.225597 Si\n0.325658 0.140612 0.725597 Si\n0.037878 0.833874 0.778915 Si\n0.833874 0.037878 0.278915 Si\n0.962122 0.166126 0.221085 Si\n0.166126 0.962122 0.721085 Si\n0.148332 0.851668 0.750000 O\n0.851668 0.148332 0.250000 O\n0.958101 0.887828 0.500697 O\n0.887828 0.958101 0.000697 O\n0.041899 0.112172 0.499303 O\n0.112172 0.041899 0.999303 O\n0.788475 0.795823 0.507587 O\n0.795823 0.788475 0.007587 O\n0.211525 0.204177 0.492413 O\n0.204177 0.211525 0.992413 O\n0.682990 0.550778 0.543728 O\n0.550778 0.682990 0.043728 O\n0.317010 0.449222 0.456272 O\n0.449222 0.317010 0.956272 O\n0.945913 0.468311 0.270761 O\n0.468311 0.945913 0.770761 O\n0.054087 0.531689 0.729239 O\n0.531689 0.054087 0.229239 O\n0.782734 0.617888 0.829422 O\n0.617888 0.782734 0.329422 O\n0.217266 0.382112 0.170578 O\n0.382112 0.217266 0.670578 O\n0.862445 0.346494 0.127745 O\n0.346494 0.862445 0.627745 O\n0.137555 0.653506 0.872255 O\n0.653506 0.137555 0.372255 O\n",
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{
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"created_at": "2022-09-04T14:45:03.294049Z",
"structure_string": "Ta4 B16\n1.0\n2.657938 -4.603683 0.000000\n2.657938 4.603683 0.000000\n0.000000 0.000000 6.783030\nTa B\n4 16\ndirect\n0.333333 0.666667 0.250000 Ta\n0.666667 0.333333 0.750000 Ta\n0.000000 0.000000 0.250000 Ta\n0.000000 0.000000 0.750000 Ta\n0.336688 0.336688 0.500000 B\n0.663312 0.000000 0.500000 B\n0.000000 0.663312 0.500000 B\n0.663312 0.663312 0.500000 B\n0.000000 0.336688 0.500000 B\n0.336688 0.000000 0.500000 B\n0.663312 0.663312 0.000000 B\n0.336688 0.000000 0.000000 B\n0.000000 0.336688 0.000000 B\n0.336688 0.336688 0.000000 B\n0.000000 0.663312 0.000000 B\n0.663312 0.000000 0.000000 B\n0.333333 0.666667 0.875142 B\n0.666667 0.333333 0.124858 B\n0.666667 0.333333 0.375142 B\n0.333333 0.666667 0.624858 B\n",
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{
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"structure_string": "Mg1 Fe10 O16 F4\n1.0\n-4.907029 0.020822 0.018605\n-0.005381 9.338783 -8.994706\n0.033060 -4.675035 -3.005021\nMg Fe O F\n1 10 16 4\ndirect\n0.519623 0.098795 0.198901 Mg\n0.483794 0.980393 0.541824 Fe\n0.471367 0.414866 0.300396 Fe\n0.477473 0.226528 0.838082 Fe\n0.508192 0.608418 0.695658 Fe\n0.530152 0.802100 0.106048 Fe\n0.974396 0.402901 0.790486 Fe\n0.996928 0.798108 0.625101 Fe\n0.032757 0.201637 0.404262 Fe\n0.966958 0.596458 0.216532 Fe\n0.033488 0.991881 0.027681 Fe\n0.812328 0.259991 0.694682 O\n0.832486 0.865386 0.950239 O\n0.817622 0.664889 0.531668 O\n0.859122 0.058027 0.329208 O\n0.795078 0.457494 0.117921 O\n0.670441 0.468086 0.617634 O\n0.678144 0.659454 0.020263 O\n0.691867 0.853164 0.442045 O\n0.296930 0.353475 0.980249 O\n0.322667 0.742718 0.789625 O\n0.351993 0.132649 0.542937 O\n0.360494 0.946238 0.192419 O\n0.298634 0.553044 0.395664 O\n0.177146 0.138092 0.061916 O\n0.177874 0.938994 0.705908 O\n0.192593 0.340382 0.474168 O\n0.671073 0.063007 0.853977 F\n0.662523 0.246124 0.193854 F\n0.167705 0.547031 0.887540 F\n0.182046 0.745922 0.282633 F\n",
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{
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{
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"structure_string": "Ce3 Ga24 Pd9\n1.0\n6.036789 -6.014802 0.000000\n6.036789 6.014802 0.000000\n0.043895 0.000000 8.521663\nCe Ga Pd\n3 24 9\ndirect\n0.000000 0.500000 0.000000 Ce\n0.500000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.989047 0.642323 0.642323 Ga\n0.642323 0.642323 0.989047 Ga\n0.642323 0.989047 0.642323 Ga\n0.010953 0.357677 0.357677 Ga\n0.357677 0.357677 0.010953 Ga\n0.357677 0.010953 0.357677 Ga\n0.738646 0.500000 0.261354 Ga\n0.261354 0.500000 0.738646 Ga\n0.500000 0.261354 0.738646 Ga\n0.500000 0.738646 0.261354 Ga\n0.261354 0.738646 0.500000 Ga\n0.738646 0.261354 0.500000 Ga\n0.839489 0.141280 0.839489 Ga\n0.141280 0.839489 0.839489 Ga\n0.839489 0.839489 0.141280 Ga\n0.160511 0.858720 0.160511 Ga\n0.858720 0.160511 0.160511 Ga\n0.160511 0.160511 0.858720 Ga\n0.732260 0.485371 0.732260 Ga\n0.485371 0.732260 0.732260 Ga\n0.732260 0.732260 0.485371 Ga\n0.267740 0.514629 0.267740 Ga\n0.514629 0.267740 0.267740 Ga\n0.267740 0.267740 0.514629 Ga\n0.837434 0.837434 0.837434 Pd\n0.162566 0.162566 0.162566 Pd\n0.663727 0.336273 0.000000 Pd\n0.000000 0.336273 0.663727 Pd\n0.336273 0.000000 0.663727 Pd\n0.336273 0.663727 0.000000 Pd\n0.000000 0.663727 0.336273 Pd\n0.663727 0.000000 0.336273 Pd\n0.500000 0.500000 0.500000 Pd\n",
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{
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"structure_string": "Mg14 Nb1 Si1\n1.0\n6.247957 0.073396 0.000000\n-3.060416 5.300795 0.000000\n0.000000 0.000000 10.166088\nMg Nb Si\n14 1 1\ndirect\n0.166393 0.333196 0.625000 Mg\n0.166882 0.833441 0.625000 Mg\n0.666967 0.335510 0.125000 Mg\n0.664527 0.331799 0.625000 Mg\n0.666967 0.831455 0.125000 Mg\n0.664527 0.832727 0.625000 Mg\n0.329407 0.163819 0.367161 Mg\n0.329407 0.163819 0.882839 Mg\n0.329407 0.665589 0.367161 Mg\n0.329407 0.665589 0.882839 Mg\n0.838901 0.169451 0.372128 Mg\n0.838901 0.169451 0.877872 Mg\n0.841066 0.670534 0.372725 Mg\n0.841066 0.670534 0.877275 Mg\n0.162039 0.831019 0.125000 Nb\n0.164135 0.332067 0.125000 Si\n",
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],
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},
{
"id": "mp-1041149",
"created_at": "2022-09-04T14:45:03.284251Z",
"structure_string": "Mg2 Sb6 P6 O26\n1.0\n6.988296 0.000000 0.000000\n0.000000 8.221791 0.000000\n0.000000 2.350515 10.822467\nMg Sb P O\n2 6 6 26\ndirect\n0.750000 0.428042 0.160966 Mg\n0.250000 0.571958 0.839034 Mg\n0.250000 0.651466 0.236640 Sb\n0.750000 0.348534 0.763360 Sb\n0.250000 0.233605 0.432915 Sb\n0.500000 0.000000 0.000000 Sb\n0.750000 0.766395 0.567085 Sb\n0.000000 0.000000 0.000000 Sb\n0.250000 0.803480 0.519937 P\n0.750000 0.196520 0.480063 P\n0.250000 0.271809 0.762462 P\n0.750000 0.728191 0.237538 P\n0.750000 0.682244 0.899878 P\n0.250000 0.317756 0.100122 P\n0.750000 0.664082 0.762325 O\n0.573171 0.230330 0.393962 O\n0.250000 0.215669 0.641402 O\n0.560291 0.772593 0.919203 O\n0.750000 0.311150 0.576311 O\n0.750000 0.127006 0.884127 O\n0.250000 0.688850 0.423689 O\n0.060291 0.227407 0.080797 O\n0.250000 0.985531 0.438340 O\n0.750000 0.014469 0.561660 O\n0.079161 0.387759 0.782216 O\n0.250000 0.872994 0.115873 O\n0.579161 0.612241 0.217784 O\n0.750000 0.502732 0.979932 O\n0.750000 0.784331 0.358598 O\n0.439709 0.227407 0.080797 O\n0.926829 0.230330 0.393962 O\n0.426829 0.769670 0.606038 O\n0.420839 0.387759 0.782216 O\n0.250000 0.335918 0.237675 O\n0.750000 0.890006 0.132005 O\n0.250000 0.109994 0.867995 O\n0.920839 0.612241 0.217784 O\n0.939709 0.772593 0.919203 O\n0.073171 0.769670 0.606038 O\n0.250000 0.497268 0.020068 O\n",
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"elements": [
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],
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"spacegroup": 11
},
{
"id": "mp-7295",
"created_at": "2022-09-04T14:45:03.286414Z",
"structure_string": "Rb1 Cr5 S8\n1.0\n1.755284 9.038641 0.000000\n-1.755284 9.038641 0.000000\n0.000000 2.347831 8.467214\nRb Cr S\n1 5 8\ndirect\n0.500000 0.500000 0.500000 Rb\n0.295534 0.295534 0.333983 Cr\n0.704466 0.704466 0.666017 Cr\n0.341122 0.341122 0.974421 Cr\n0.658878 0.658878 0.025579 Cr\n0.000000 0.000000 0.000000 Cr\n0.238373 0.238373 0.844018 S\n0.761627 0.761627 0.155982 S\n0.172454 0.172454 0.515401 S\n0.827546 0.827546 0.484599 S\n0.085730 0.085730 0.168296 S\n0.914270 0.914270 0.831704 S\n0.422766 0.422766 0.146859 S\n0.577234 0.577234 0.853141 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Cr",
"S"
],
"chemical_system": "Cr-Rb-S",
"density": 3.7205029723054914,
"density_atomic": 0.05210830810684022,
"volume": 268.6711679698967,
"volume_molar": 11.556968511916585,
"formula_full": "Rb1 Cr5 S8",
"formula_reduced": "RbCr5S8",
"formula_anonymous": "AB5C8",
"energy": -97.60705366,
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"updated_at": "2021-11-28T01:36:46.780000Z",
"spacegroup": 12
},
{
"id": "mp-1223201",
"created_at": "2022-09-04T14:44:54.137058Z",
"structure_string": "Li4 Cr16 P12 O48\n1.0\n-6.315776 0.000000 0.000000\n0.000000 0.000000 -10.543955\n0.000000 -14.509984 0.000000\nLi Cr P O\n4 16 12 48\ndirect\n0.144839 0.530827 0.916007 Li\n0.644839 0.969173 0.583993 Li\n0.855161 0.469173 0.416007 Li\n0.355161 0.030827 0.083993 Li\n0.434237 0.647764 0.369510 Cr\n0.934237 0.852236 0.130490 Cr\n0.565763 0.352236 0.869510 Cr\n0.065763 0.147764 0.630490 Cr\n0.577078 0.342047 0.628145 Cr\n0.077078 0.157953 0.871855 Cr\n0.422922 0.657953 0.128145 Cr\n0.922922 0.842047 0.371855 Cr\n0.432255 0.754201 0.750362 Cr\n0.932255 0.745799 0.749638 Cr\n0.567745 0.245799 0.250362 Cr\n0.067745 0.254201 0.249638 Cr\n0.858582 0.459723 0.083189 Cr\n0.358582 0.040277 0.416811 Cr\n0.141418 0.540277 0.583189 Cr\n0.641418 0.959723 0.916811 Cr\n0.137133 0.873501 0.925458 P\n0.637133 0.626499 0.574542 P\n0.862867 0.126499 0.425458 P\n0.362867 0.373501 0.074542 P\n0.863255 0.126714 0.073675 P\n0.363255 0.373286 0.426325 P\n0.136745 0.873286 0.573675 P\n0.636745 0.626714 0.926325 P\n0.495671 0.095844 0.752030 P\n0.995671 0.404156 0.747970 P\n0.504329 0.904156 0.252030 P\n0.004329 0.595844 0.247970 P\n0.059572 0.545035 0.735391 O\n0.559572 0.954965 0.764609 O\n0.940428 0.454965 0.235391 O\n0.440428 0.045035 0.264609 O\n0.329013 0.957955 0.947466 O\n0.829013 0.542045 0.552534 O\n0.670987 0.042045 0.447466 O\n0.170987 0.457955 0.052534 O\n0.667107 0.044246 0.050742 O\n0.167107 0.455754 0.449258 O\n0.332893 0.955754 0.550742 O\n0.832893 0.544246 0.949258 O\n0.460266 0.537038 0.889262 O\n0.960266 0.962962 0.610738 O\n0.539734 0.462962 0.389262 O\n0.039734 0.037038 0.110738 O\n0.537832 0.469039 0.109961 O\n0.037832 0.030961 0.390039 O\n0.462168 0.530961 0.609961 O\n0.962168 0.969039 0.890039 O\n0.061176 0.792120 0.492108 O\n0.561176 0.707880 0.007892 O\n0.938824 0.207880 0.992108 O\n0.438824 0.292120 0.507892 O\n0.939776 0.203825 0.507991 O\n0.439776 0.296175 0.992009 O\n0.060224 0.796175 0.007991 O\n0.560224 0.703825 0.492009 O\n0.181153 0.778369 0.843908 O\n0.681153 0.721631 0.656092 O\n0.818847 0.221631 0.343908 O\n0.318847 0.278369 0.156092 O\n0.813355 0.224983 0.154058 O\n0.313355 0.275017 0.345942 O\n0.186645 0.775017 0.654058 O\n0.686645 0.724983 0.845942 O\n0.415371 0.835482 0.338288 O\n0.915371 0.664518 0.161712 O\n0.584629 0.164518 0.838288 O\n0.084629 0.335482 0.661712 O\n0.589234 0.149040 0.661412 O\n0.089234 0.350960 0.838588 O\n0.410766 0.850960 0.161412 O\n0.910766 0.649040 0.338588 O\n0.245598 0.110416 0.750660 O\n0.745598 0.389584 0.749340 O\n0.754402 0.889584 0.250660 O\n0.254402 0.610416 0.249340 O\n",
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"elements": [
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"P",
"O"
],
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"formula_full": "Li4 Cr16 P12 O48",
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}
]
}