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{
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{
"id": "mp-1099282",
"created_at": "2022-09-04T14:39:33.614303Z",
"structure_string": "Mg6 Cu1 Ni1\n1.0\n2.945932 -5.126350 0.000000\n2.945932 5.126350 0.000000\n0.000000 0.000000 4.791971\nMg Cu Ni\n6 1 1\ndirect\n0.142126 0.329660 0.500000 Mg\n0.670340 0.857874 0.500000 Mg\n0.165157 0.834843 0.500000 Mg\n0.351938 0.168692 0.000000 Mg\n0.831308 0.648062 0.000000 Mg\n0.335195 0.664805 0.000000 Mg\n0.666892 0.333108 0.500000 Cu\n0.837043 0.162956 0.000000 Ni\n",
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},
{
"id": "mp-1175631",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.138350 0.000000 0.000000\n-1.665310 5.648593 0.000000\n-1.736709 -0.541659 9.924324\nLi Mn Co O\n9 2 5 16\ndirect\n0.502265 0.123928 0.876810 Li\n0.500694 0.625916 0.874081 Li\n0.495935 0.373401 0.624547 Li\n0.499526 0.874208 0.624037 Li\n0.497949 0.625516 0.369911 Li\n0.497918 0.129217 0.370559 Li\n0.504652 0.881732 0.127605 Li\n0.501589 0.367372 0.131628 Li\n0.998942 0.248468 0.250462 Li\n0.995344 0.000472 0.001607 Mn\n0.001850 0.006598 0.497290 Mn\n0.007096 0.494143 0.012649 Co\n0.997911 0.251948 0.750839 Co\n0.000618 0.745612 0.749341 Co\n0.998999 0.495329 0.490895 Co\n0.998995 0.757403 0.250180 Co\n0.215320 0.812594 0.931560 O\n0.226578 0.289743 0.940692 O\n0.223110 0.063973 0.682276 O\n0.229653 0.557814 0.683041 O\n0.231025 0.295117 0.444730 O\n0.228460 0.821521 0.439643 O\n0.234731 0.569336 0.179326 O\n0.225605 0.042930 0.176622 O\n0.774972 0.433464 0.812849 O\n0.769973 0.940843 0.820338 O\n0.781509 0.709738 0.567399 O\n0.775722 0.184005 0.560012 O\n0.771846 0.935876 0.324832 O\n0.771080 0.458415 0.319185 O\n0.770976 0.179773 0.055693 O\n0.769158 0.703592 0.059364 O\n",
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],
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"formula_full": "Li9 Mn2 Co5 O16",
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"formula_anonymous": "A2B5C9D16",
"energy": -208.60713821,
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"spacegroup": 1
},
{
"id": "mp-1179404",
"created_at": "2022-09-04T14:39:33.587846Z",
"structure_string": "Sm4 Ag4 As8\n1.0\n4.017305 0.000000 0.000000\n0.000000 4.039186 0.000000\n0.000000 0.000000 21.228919\nSm Ag As\n4 4 8\ndirect\n0.250000 0.261920 0.615116 Sm\n0.250000 0.238080 0.115116 Sm\n0.750000 0.738080 0.384884 Sm\n0.750000 0.761920 0.884884 Sm\n0.250000 0.761514 0.750018 Ag\n0.250000 0.738486 0.250018 Ag\n0.750000 0.238486 0.249982 Ag\n0.750000 0.261514 0.749982 Ag\n0.250000 0.261788 0.841405 As\n0.250000 0.238212 0.341405 As\n0.750000 0.738212 0.158595 As\n0.750000 0.761788 0.658595 As\n0.250000 0.780197 0.500841 As\n0.250000 0.719803 0.000841 As\n0.750000 0.219803 0.499159 As\n0.750000 0.280197 0.999159 As\n",
"nsites": 16,
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"elements": [
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"As"
],
"chemical_system": "Ag-As-Sm",
"density": 7.868441297178213,
"density_atomic": 0.04644761781372513,
"volume": 344.474071074363,
"volume_molar": 12.965445901125365,
"formula_full": "Sm4 Ag4 As8",
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"formula_anonymous": "ABC2",
"energy": -79.79357756,
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"updated_at": "2021-11-28T01:34:31.502000Z",
"spacegroup": 62
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{
"id": "mp-628633",
"created_at": "2022-09-04T14:39:33.603641Z",
"structure_string": "Se16 S8 N16 Cl8\n1.0\n8.282753 0.000000 0.000000\n0.000000 8.851776 0.000000\n0.000000 0.000000 15.518924\nSe S N Cl\n16 8 16 8\ndirect\n0.820531 0.964339 0.078117 Se\n0.320531 0.035661 0.421883 Se\n0.054053 0.299321 0.545261 Se\n0.554053 0.200679 0.545261 Se\n0.054053 0.799321 0.954739 Se\n0.945947 0.200679 0.045261 Se\n0.945947 0.700679 0.454739 Se\n0.554053 0.700679 0.954739 Se\n0.179469 0.035661 0.921883 Se\n0.445947 0.299321 0.045261 Se\n0.679469 0.964339 0.578117 Se\n0.445947 0.799321 0.454739 Se\n0.179469 0.535661 0.578117 Se\n0.820531 0.464339 0.421883 Se\n0.679469 0.464339 0.921883 Se\n0.320531 0.535661 0.078117 Se\n0.513010 0.409759 0.219139 S\n0.513010 0.909759 0.280861 S\n0.986990 0.909759 0.780861 S\n0.486990 0.090241 0.719139 S\n0.486990 0.590241 0.780861 S\n0.013010 0.590241 0.280861 S\n0.013010 0.090241 0.219139 S\n0.986990 0.409759 0.719139 S\n0.540256 0.281099 0.151154 N\n0.101016 0.040380 0.812158 N\n0.959744 0.281099 0.651154 N\n0.398984 0.540380 0.187842 N\n0.601016 0.959620 0.687842 N\n0.898984 0.959620 0.187842 N\n0.959744 0.781099 0.848846 N\n0.540256 0.781099 0.348846 N\n0.398984 0.040380 0.312158 N\n0.601016 0.459620 0.812158 N\n0.040256 0.218901 0.151154 N\n0.101016 0.540380 0.687842 N\n0.459744 0.718901 0.848846 N\n0.898984 0.459620 0.312158 N\n0.040256 0.718901 0.348846 N\n0.459744 0.218901 0.651154 N\n0.280987 0.904220 0.084483 Cl\n0.280987 0.404220 0.415517 Cl\n0.780987 0.595780 0.084483 Cl\n0.719013 0.595780 0.584483 Cl\n0.219013 0.904220 0.584483 Cl\n0.219013 0.404220 0.915517 Cl\n0.780987 0.095780 0.415517 Cl\n0.719013 0.095780 0.915517 Cl\n",
"nsites": 48,
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"elements": [
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"N",
"Cl"
],
"chemical_system": "Cl-N-S-Se",
"density": 2.9591504545914997,
"density_atomic": 0.04218659807851057,
"volume": 1137.8021027121104,
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"formula_full": "Se16 S8 N16 Cl8",
"formula_reduced": "Se2SN2Cl",
"formula_anonymous": "ABC2D2",
"energy": -233.1428697,
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"updated_at": "2021-11-28T01:34:25.123000Z",
"spacegroup": 61
},
{
"id": "mp-29806",
"created_at": "2022-09-04T14:39:33.611676Z",
"structure_string": "Cs2 Pd1 I6\n1.0\n-4.615200 4.615200 4.666011\n4.615200 -4.615200 4.666011\n4.615200 4.615200 -4.666011\nCs Pd I\n2 1 6\ndirect\n0.750000 0.250000 0.500000 Cs\n0.250000 0.750000 0.500000 Cs\n0.000000 0.000000 0.000000 Pd\n0.795854 0.204146 0.000000 I\n0.345785 0.345785 0.000000 I\n0.795854 0.795854 0.591707 I\n0.204146 0.795854 0.000000 I\n0.204146 0.204146 0.408293 I\n0.654215 0.654215 0.000000 I\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Cs-I-Pd",
"density": 4.735264550306554,
"density_atomic": 0.022638920162645793,
"volume": 397.5454630936857,
"volume_molar": 26.600830413884005,
"formula_full": "Cs2 Pd1 I6",
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"formula_anonymous": "AB2C6",
"energy": -25.45383419,
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"updated_at": "2021-11-28T01:34:26.031000Z",
"spacegroup": 139
},
{
"id": "mp-1175313",
"created_at": "2022-09-04T14:39:33.616173Z",
"structure_string": "Li14 Mn10 O24\n1.0\n4.363576 5.166219 -1.436215\n-5.406572 5.384106 1.459577\n-0.025298 0.016559 8.599497\nLi Mn O\n14 10 24\ndirect\n0.250006 0.250015 0.166695 Li\n0.749981 0.750009 0.166655 Li\n0.363441 0.872366 0.918609 Li\n0.863352 0.372426 0.918499 Li\n0.636603 0.127614 0.414714 Li\n0.136537 0.627629 0.414630 Li\n0.638745 0.113819 0.088332 Li\n0.138756 0.613803 0.088306 Li\n0.361266 0.886139 0.244949 Li\n0.861266 0.386180 0.244940 Li\n0.627684 0.120114 0.750772 Li\n0.127595 0.620048 0.750797 Li\n0.372420 0.879911 0.582498 Li\n0.872321 0.379909 0.582527 Li\n0.499981 0.500049 0.666688 Mn\n0.000416 0.999736 0.001044 Mn\n0.999666 0.000201 0.332333 Mn\n0.249694 0.249855 0.497009 Mn\n0.750201 0.750060 0.836508 Mn\n0.999936 0.000004 0.666648 Mn\n0.500391 0.499790 0.001025 Mn\n0.499479 0.500280 0.332300 Mn\n0.749805 0.749924 0.496726 Mn\n0.250276 0.250023 0.836498 Mn\n0.563038 0.330051 0.874375 O\n0.063085 0.829897 0.874560 O\n0.436898 0.670108 0.458787 O\n0.937017 0.170019 0.458981 O\n0.279641 0.063130 0.029358 O\n0.779614 0.563123 0.029322 O\n0.720403 0.936926 0.303934 O\n0.220358 0.436802 0.304053 O\n0.311998 0.079577 0.706118 O\n0.811868 0.579707 0.705932 O\n0.688177 0.920323 0.627319 O\n0.188089 0.420322 0.627388 O\n0.561743 0.328654 0.537036 O\n0.061857 0.828541 0.537043 O\n0.438152 0.671503 0.796324 O\n0.938284 0.171379 0.796351 O\n0.274354 0.064445 0.375318 O\n0.774339 0.564406 0.375196 O\n0.725631 0.935602 0.958106 O\n0.225685 0.435573 0.958083 O\n0.563400 0.334131 0.205877 O\n0.063376 0.834142 0.205966 O\n0.436584 0.665849 0.127409 O\n0.936594 0.165890 0.127461 O\n",
"nsites": 48,
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"volume": 441.8700877656158,
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"formula_full": "Li14 Mn10 O24",
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"formula_anonymous": "A5B7C12",
"energy": -340.11852947,
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"updated_at": "2021-11-28T01:34:37.838000Z",
"spacegroup": 2
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{
"id": "mp-2499",
"created_at": "2022-09-04T14:39:33.620636Z",
"structure_string": "Ba2 Si2\n1.0\n2.530560 -6.060384 0.000000\n2.530560 6.060384 0.000000\n0.000000 0.000000 4.157617\nBa Si\n2 2\ndirect\n0.139605 0.860395 0.250000 Ba\n0.860395 0.139605 0.750000 Ba\n0.442421 0.557579 0.250000 Si\n0.557579 0.442421 0.750000 Si\n",
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"formula_full": "Ba2 Si2",
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},
{
"id": "mp-1210103",
"created_at": "2022-09-04T14:39:33.628150Z",
"structure_string": "Nd4 Mo4 O20\n1.0\n12.884783 0.000000 0.000000\n0.000000 5.506141 0.000000\n0.000000 3.074356 6.457211\nNd Mo O\n4 4 20\ndirect\n0.057763 0.649416 0.713059 Nd\n0.942237 0.350584 0.286941 Nd\n0.557763 0.350584 0.786941 Nd\n0.442237 0.649416 0.213059 Nd\n0.363434 0.911242 0.646272 Mo\n0.636566 0.088758 0.353728 Mo\n0.863434 0.088758 0.853728 Mo\n0.136566 0.911242 0.146272 Mo\n0.423584 0.497664 0.950937 O\n0.576416 0.502336 0.049063 O\n0.923584 0.502336 0.549063 O\n0.076416 0.497664 0.450937 O\n0.927784 0.992188 0.662406 O\n0.072216 0.007812 0.337594 O\n0.427784 0.007812 0.837594 O\n0.572216 0.992188 0.162406 O\n0.435064 0.706865 0.541003 O\n0.564936 0.293135 0.458997 O\n0.935064 0.293135 0.958997 O\n0.064936 0.706865 0.041003 O\n0.235070 0.792535 0.715941 O\n0.764930 0.207465 0.284059 O\n0.735070 0.207465 0.784059 O\n0.264930 0.792535 0.215941 O\n0.650325 0.775059 0.572577 O\n0.349675 0.224941 0.427423 O\n0.150325 0.224941 0.927423 O\n0.849675 0.775059 0.072577 O\n",
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"volume": 458.1096236028082,
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"formula_full": "Nd4 Mo4 O20",
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{
"id": "mp-1176375",
"created_at": "2022-09-04T14:39:33.594231Z",
"structure_string": "Na6 Ni4 P4 C4 O28\n1.0\n8.310674 0.000000 0.000000\n-1.868806 8.105602 0.000000\n-3.081449 -3.884426 8.938346\nNa Ni P C O\n6 4 4 4 28\ndirect\n0.018362 0.478312 0.258116 Na\n0.268622 0.227770 0.740016 Na\n0.744536 0.757468 0.251897 Na\n0.496380 0.995313 0.247769 Na\n0.757674 0.756805 0.754241 Na\n0.992197 0.503298 0.745673 Na\n0.188966 0.943263 0.347388 Ni\n0.309266 0.563470 0.651587 Ni\n0.685208 0.440712 0.346447 Ni\n0.806671 0.062780 0.655257 Ni\n0.050226 0.802008 0.572625 P\n0.555231 0.307371 0.575626 P\n0.447689 0.701698 0.427795 P\n0.942435 0.193213 0.424337 P\n0.021014 0.766485 0.072713 C\n0.477148 0.729916 0.926382 C\n0.519402 0.269690 0.073283 C\n0.987152 0.230520 0.927312 C\n0.074538 0.321249 0.064457 O\n0.013618 0.075557 0.323858 O\n0.412618 0.156353 0.428786 O\n0.314934 0.573009 0.462571 O\n0.178172 0.934904 0.537242 O\n0.092940 0.336694 0.573850 O\n0.150171 0.714837 0.668433 O\n0.472313 0.412418 0.673779 O\n0.673612 0.238424 0.679012 O\n0.030323 0.273201 0.825854 O\n0.523347 0.774971 0.828534 O\n0.333035 0.587787 0.866089 O\n0.845792 0.088284 0.871700 O\n0.433790 0.182079 0.935408 O\n0.563403 0.814959 0.065395 O\n0.163390 0.907871 0.130814 O\n0.661317 0.414165 0.131948 O\n0.474486 0.224688 0.171870 O\n0.976614 0.721087 0.172223 O\n0.342620 0.782675 0.327933 O\n0.531651 0.598598 0.329232 O\n0.839062 0.278648 0.328221 O\n0.904994 0.656878 0.420711 O\n0.806796 0.066211 0.460398 O\n0.684251 0.442192 0.540859 O\n0.594755 0.844776 0.577414 O\n0.967076 0.906845 0.670859 O\n0.932048 0.680706 0.934089 O\n",
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{
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{
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"structure_string": "Li1 Mn4 O8\n1.0\n1.493296 6.825524 0.000000\n-1.493296 6.825524 0.000000\n0.000000 6.701298 6.989653\nLi Mn O\n1 4 8\ndirect\n0.524092 0.475908 0.000000 Li\n0.172516 0.163150 0.181533 Mn\n0.651145 0.643213 0.523723 Mn\n0.356787 0.348855 0.476277 Mn\n0.836850 0.827484 0.818467 Mn\n0.805745 0.796974 0.053229 O\n0.157923 0.149597 0.390691 O\n0.158865 0.151342 0.653152 O\n0.550852 0.541297 0.275193 O\n0.458703 0.449148 0.724807 O\n0.848658 0.841135 0.346848 O\n0.850403 0.842077 0.609309 O\n0.203026 0.194255 0.946771 O\n",
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"elements": [
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],
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"volume": 142.48446345149904,
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"formula_full": "Li1 Mn4 O8",
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{
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"structure_string": "Mg10 Si12\n1.0\n2.078929 14.609325 0.000000\n-2.078929 14.609325 0.000000\n0.000000 1.189593 6.739178\nMg Si\n10 12\ndirect\n0.833646 0.833646 0.127708 Mg\n0.665701 0.665701 0.429257 Mg\n0.240137 0.240137 0.217658 Mg\n0.091433 0.091433 0.674803 Mg\n0.503439 0.503439 0.746943 Mg\n0.327303 0.327303 0.486957 Mg\n0.207279 0.207279 0.701893 Mg\n0.130424 0.130424 0.140635 Mg\n0.455886 0.455886 0.283616 Mg\n0.400526 0.400526 0.801288 Mg\n0.952750 0.952750 0.609146 Si\n0.932387 0.932387 0.035894 Si\n0.638544 0.638544 0.826636 Si\n0.697822 0.697822 0.023158 Si\n0.771937 0.771937 0.800589 Si\n0.018397 0.018397 0.034101 Si\n0.572150 0.572150 0.393242 Si\n0.759235 0.759235 0.461936 Si\n0.895220 0.895220 0.396577 Si\n0.025366 0.025366 0.382390 Si\n0.564579 0.564579 0.037604 Si\n0.309284 0.309284 0.891600 Si\n",
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]
}