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{
"id": "mp-997158",
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{
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"structure_string": "V1 Zn2 W1 O6\n1.0\n4.925296 -2.649734 0.000000\n4.925296 2.649734 0.000000\n3.499780 0.000000 4.362473\nV Zn W O\n1 2 1 6\ndirect\n0.496319 0.496319 0.496319 V\n0.778389 0.778389 0.778389 Zn\n0.252955 0.252955 0.252955 Zn\n0.999828 0.999828 0.999828 W\n0.624646 0.220346 0.895462 O\n0.369464 0.759797 0.096853 O\n0.096853 0.369464 0.759797 O\n0.759797 0.096853 0.369464 O\n0.220346 0.895462 0.624646 O\n0.895462 0.624646 0.220346 O\n",
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{
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"structure_string": "Cu4 Ge4 N8\n1.0\n5.365632 0.000000 0.000000\n0.000000 6.438934 0.000000\n0.000000 0.000000 5.273300\nCu Ge N\n4 4 8\ndirect\n0.587410 0.871283 0.004997 Cu\n0.412590 0.128717 0.504997 Cu\n0.912590 0.371283 0.504997 Cu\n0.087410 0.628717 0.004997 Cu\n0.584032 0.376019 0.999644 Ge\n0.415968 0.623981 0.499644 Ge\n0.915968 0.876019 0.499644 Ge\n0.084032 0.123981 0.999644 Ge\n0.567583 0.389119 0.356390 N\n0.432417 0.610881 0.856390 N\n0.932417 0.889119 0.856390 N\n0.067583 0.110881 0.356390 N\n0.582789 0.865035 0.388968 N\n0.417211 0.134965 0.888968 N\n0.917211 0.365035 0.888968 N\n0.082789 0.634965 0.388968 N\n",
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{
"id": "mp-766379",
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"structure_string": "Li8 V4 Si6 O20\n1.0\n2.799985 4.588795 0.000000\n-2.799985 4.588795 0.000000\n0.000000 2.804937 16.838217\nLi V Si O\n8 4 6 20\ndirect\n0.829456 0.675511 0.947892 Li\n0.580132 0.792676 0.768848 Li\n0.675511 0.829456 0.447892 Li\n0.792676 0.580132 0.268848 Li\n0.207324 0.419868 0.731152 Li\n0.324489 0.170544 0.552108 Li\n0.419868 0.207324 0.231152 Li\n0.170544 0.324489 0.052108 Li\n0.202753 0.996184 0.916532 V\n0.996184 0.202753 0.416532 V\n0.003816 0.797247 0.583468 V\n0.797247 0.003816 0.083468 V\n0.660191 0.463900 0.599518 Si\n0.888788 0.111212 0.750000 Si\n0.536100 0.339809 0.900482 Si\n0.463900 0.660191 0.099518 Si\n0.111212 0.888788 0.250000 Si\n0.339809 0.536100 0.400482 Si\n0.923712 0.837322 0.711538 O\n0.837322 0.923712 0.211538 O\n0.610959 0.781886 0.566671 O\n0.573162 0.629468 0.884978 O\n0.795888 0.399976 0.687245 O\n0.772073 0.096675 0.956158 O\n0.903325 0.227927 0.543842 O\n0.781886 0.610959 0.066671 O\n0.629468 0.573162 0.384978 O\n0.600024 0.204112 0.812755 O\n0.399976 0.795888 0.187245 O\n0.370532 0.426838 0.615022 O\n0.218114 0.389041 0.933329 O\n0.096675 0.772073 0.456158 O\n0.227927 0.903325 0.043842 O\n0.204112 0.600024 0.312755 O\n0.426838 0.370532 0.115022 O\n0.389041 0.218114 0.433329 O\n0.162678 0.076288 0.788462 O\n0.076288 0.162678 0.288462 O\n",
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"formula_full": "Li8 V4 Si6 O20",
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{
"id": "mp-774583",
"created_at": "2022-09-04T14:41:58.529140Z",
"structure_string": "Li8 Fe12 Sb4 O32\n1.0\n8.607191 0.000000 0.000000\n0.000000 8.607191 0.000000\n0.000000 0.000000 8.607191\nLi Fe Sb O\n8 12 4 32\ndirect\n0.001557 0.001557 0.001557 Li\n0.248443 0.248443 0.248443 Li\n0.251557 0.751557 0.748443 Li\n0.498443 0.998443 0.501557 Li\n0.501557 0.498443 0.998443 Li\n0.748443 0.251557 0.751557 Li\n0.751557 0.748443 0.251557 Li\n0.998443 0.501557 0.498443 Li\n0.116336 0.133664 0.625000 Fe\n0.125000 0.383664 0.866336 Fe\n0.133664 0.625000 0.116336 Fe\n0.366336 0.375000 0.616336 Fe\n0.375000 0.616336 0.366336 Fe\n0.383664 0.866336 0.125000 Fe\n0.616336 0.366336 0.375000 Fe\n0.625000 0.116336 0.133664 Fe\n0.633664 0.875000 0.883664 Fe\n0.866336 0.125000 0.383664 Fe\n0.875000 0.883664 0.633664 Fe\n0.883664 0.633664 0.875000 Fe\n0.125000 0.875000 0.375000 Sb\n0.375000 0.125000 0.875000 Sb\n0.625000 0.625000 0.625000 Sb\n0.875000 0.375000 0.125000 Sb\n0.113764 0.109704 0.386330 O\n0.113670 0.886236 0.609704 O\n0.116459 0.616459 0.883541 O\n0.140296 0.136236 0.863670 O\n0.109704 0.386330 0.113764 O\n0.133541 0.366459 0.633541 O\n0.136330 0.640296 0.363764 O\n0.136236 0.863670 0.140296 O\n0.363764 0.136330 0.640296 O\n0.363670 0.359704 0.863764 O\n0.366459 0.633541 0.133541 O\n0.390296 0.613670 0.613764 O\n0.359704 0.863764 0.363670 O\n0.383541 0.383541 0.383541 O\n0.386330 0.113764 0.109704 O\n0.386236 0.890296 0.886330 O\n0.613764 0.390296 0.613670 O\n0.613670 0.613764 0.390296 O\n0.616459 0.883541 0.116459 O\n0.640296 0.363764 0.136330 O\n0.609704 0.113670 0.886236 O\n0.633541 0.133541 0.366459 O\n0.636330 0.859704 0.636236 O\n0.636236 0.636330 0.859704 O\n0.863764 0.363670 0.359704 O\n0.863670 0.140296 0.136236 O\n0.866459 0.866459 0.866459 O\n0.890296 0.886330 0.386236 O\n0.859704 0.636236 0.636330 O\n0.883541 0.116459 0.616459 O\n0.886330 0.386236 0.890296 O\n0.886236 0.609704 0.113670 O\n",
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"formula_full": "Li8 Fe12 Sb4 O32",
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{
"id": "mp-703342",
"created_at": "2022-09-04T14:43:51.988050Z",
"structure_string": "Ti4 P4 H8 O22\n1.0\n5.177905 0.000000 0.000000\n0.662965 8.901448 0.000000\n0.724125 2.723546 9.387824\nTi P H O\n4 4 8 22\ndirect\n0.738932 0.729175 0.335867 Ti\n0.261068 0.270825 0.664133 Ti\n0.045613 0.882527 0.795932 Ti\n0.954387 0.117473 0.204068 Ti\n0.219509 0.669675 0.568720 P\n0.780491 0.330325 0.431280 P\n0.256059 0.819499 0.117257 P\n0.743941 0.180501 0.882743 P\n0.822933 0.675363 0.024761 H\n0.177067 0.324637 0.975239 H\n0.607310 0.707919 0.919036 H\n0.392690 0.292081 0.080964 H\n0.396570 0.013542 0.356581 H\n0.603430 0.986458 0.643419 H\n0.765405 0.858670 0.574618 H\n0.234595 0.141330 0.425382 H\n0.950779 0.701318 0.503894 O\n0.049221 0.298682 0.496106 O\n0.708777 0.506216 0.381440 O\n0.291223 0.493784 0.618560 O\n0.525874 0.760160 0.171671 O\n0.474126 0.239840 0.828329 O\n0.429101 0.754385 0.459382 O\n0.570899 0.245615 0.540618 O\n0.045300 0.717957 0.211202 O\n0.954700 0.282043 0.788798 O\n0.771040 0.953849 0.294018 O\n0.228960 0.046151 0.705982 O\n0.205257 0.736310 0.699314 O\n0.794743 0.263690 0.300686 O\n0.253293 0.804543 0.963152 O\n0.746707 0.195457 0.036848 O\n0.797213 0.007856 0.882504 O\n0.202787 0.992144 0.117496 O\n0.795700 0.686536 0.924527 O\n0.204300 0.313464 0.075473 O\n0.762159 0.917938 0.645635 O\n0.237841 0.082062 0.354365 O\n",
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{
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{
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"structure_string": "Mg6 P4 O16\n1.0\n4.790921 0.000000 0.000000\n0.000000 5.982196 0.000000\n0.000000 0.059120 10.329650\nMg P O\n6 4 16\ndirect\n0.508576 0.761538 0.777834 Mg\n0.008576 0.238462 0.722166 Mg\n0.991424 0.761538 0.277834 Mg\n0.000000 0.500000 0.000000 Mg\n0.491424 0.238462 0.222166 Mg\n0.500000 0.500000 0.500000 Mg\n0.927238 0.256854 0.402341 P\n0.427238 0.743146 0.097659 P\n0.072762 0.743146 0.597659 P\n0.572762 0.256854 0.902341 P\n0.747338 0.722965 0.104657 O\n0.685866 0.255968 0.042964 O\n0.252662 0.277035 0.895343 O\n0.228415 0.533229 0.661424 O\n0.815052 0.060208 0.321347 O\n0.684948 0.060208 0.821347 O\n0.315052 0.939792 0.178653 O\n0.314134 0.744032 0.957036 O\n0.185866 0.744032 0.457036 O\n0.184948 0.939792 0.678653 O\n0.271585 0.533229 0.161424 O\n0.247338 0.277035 0.395343 O\n0.728415 0.466771 0.838576 O\n0.771585 0.466771 0.338576 O\n0.752662 0.722965 0.604657 O\n0.814134 0.255968 0.542964 O\n",
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{
"id": "mp-1177978",
"created_at": "2022-09-04T14:39:15.677699Z",
"structure_string": "Li4 Fe4 Sb2 O12\n1.0\n2.678422 -4.571129 0.000000\n2.678422 4.571129 0.000000\n0.000000 0.000000 10.230140\nLi Fe Sb O\n4 4 2 12\ndirect\n0.635289 0.135289 0.750000 Li\n0.864711 0.364711 0.250000 Li\n0.135289 0.635289 0.750000 Li\n0.364711 0.864711 0.250000 Li\n0.842651 0.157349 0.500000 Fe\n0.657349 0.342651 0.000000 Fe\n0.342651 0.657349 0.000000 Fe\n0.157349 0.842651 0.500000 Fe\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.679717 0.012005 0.108286 O\n0.320283 0.987995 0.891714 O\n0.512005 0.179717 0.391714 O\n0.820283 0.487995 0.608286 O\n0.186381 0.186381 0.604348 O\n0.313619 0.313619 0.104348 O\n0.686381 0.686381 0.895652 O\n0.987995 0.320283 0.891714 O\n0.813619 0.813619 0.395652 O\n0.179717 0.512005 0.391714 O\n0.487995 0.820283 0.608286 O\n0.012005 0.679717 0.108286 O\n",
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{
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"structure_string": "Sr4 Li4 Ti16 Cr4 O44\n1.0\n5.861146 0.000000 0.000000\n0.000000 10.004682 0.000000\n0.000000 0.000000 13.980798\nSr Li Ti Cr O\n4 4 16 4 44\ndirect\n0.250000 0.104976 0.091683 Sr\n0.250000 0.395024 0.591683 Sr\n0.750000 0.604976 0.408317 Sr\n0.750000 0.895024 0.908317 Sr\n0.250000 0.079746 0.544604 Li\n0.250000 0.420254 0.044604 Li\n0.750000 0.920254 0.455396 Li\n0.750000 0.579746 0.955396 Li\n0.999615 0.668972 0.171056 Ti\n0.999615 0.831028 0.671056 Ti\n0.250000 0.060174 0.834860 Ti\n0.250000 0.610368 0.837207 Ti\n0.250000 0.889632 0.337207 Ti\n0.250000 0.439826 0.334860 Ti\n0.500385 0.668972 0.171056 Ti\n0.500385 0.831028 0.671056 Ti\n0.499615 0.168972 0.328944 Ti\n0.499615 0.331028 0.828944 Ti\n0.750000 0.110368 0.662793 Ti\n0.750000 0.389632 0.162793 Ti\n0.750000 0.560174 0.665140 Ti\n0.750000 0.939826 0.165140 Ti\n0.000385 0.168972 0.328944 Ti\n0.000385 0.331028 0.828944 Ti\n0.250000 0.768045 0.002419 Cr\n0.250000 0.731955 0.502419 Cr\n0.750000 0.231955 0.997581 Cr\n0.750000 0.268045 0.497581 Cr\n0.998457 0.493435 0.744240 O\n0.998457 0.006565 0.244240 O\n0.009629 0.325642 0.411069 O\n0.009629 0.174358 0.911069 O\n0.024764 0.817270 0.412411 O\n0.024764 0.682730 0.912411 O\n0.250000 0.746792 0.244518 O\n0.250000 0.245876 0.760585 O\n0.250000 0.254124 0.260585 O\n0.250000 0.605531 0.088387 O\n0.250000 0.753208 0.744518 O\n0.250000 0.894469 0.588387 O\n0.250000 0.940745 0.932604 O\n0.250000 0.427169 0.897366 O\n0.250000 0.559255 0.432604 O\n0.250000 0.072831 0.397366 O\n0.475236 0.817270 0.412411 O\n0.475236 0.682730 0.912411 O\n0.490371 0.325642 0.411069 O\n0.490371 0.174358 0.911069 O\n0.501543 0.006565 0.244240 O\n0.501543 0.493435 0.744240 O\n0.498457 0.506565 0.255760 O\n0.498457 0.993435 0.755760 O\n0.509629 0.825642 0.088931 O\n0.509629 0.674358 0.588931 O\n0.524764 0.317270 0.087589 O\n0.524764 0.182730 0.587589 O\n0.750000 0.572831 0.102634 O\n0.750000 0.754124 0.239415 O\n0.750000 0.059255 0.067396 O\n0.750000 0.105531 0.411613 O\n0.750000 0.246792 0.255482 O\n0.750000 0.253208 0.755482 O\n0.750000 0.394469 0.911613 O\n0.750000 0.440745 0.567396 O\n0.750000 0.745876 0.739415 O\n0.750000 0.927169 0.602634 O\n0.975236 0.182730 0.587589 O\n0.975236 0.317270 0.087589 O\n0.990371 0.674358 0.588931 O\n0.990371 0.825642 0.088931 O\n0.001543 0.993435 0.755760 O\n0.001543 0.506565 0.255760 O\n",
"nsites": 72,
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"elements": [
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],
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"density_atomic": 0.08782430197785589,
"volume": 819.8186422040013,
"volume_molar": 6.8570323069785735,
"formula_full": "Sr4 Li4 Ti16 Cr4 O44",
"formula_reduced": "SrLiTi4CrO11",
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"energy_per_atom": -8.776874459444445,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -593.7109610799998,
"band_gap": 2.0336000000000003,
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"is_magnetic": true,
"total_magnetization": 11.6913088,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.749000Z",
"spacegroup": 62
},
{
"id": "mp-1222971",
"created_at": "2022-09-04T14:43:17.672369Z",
"structure_string": "Li2 Fe2 P2 O9 F1\n1.0\n-4.823590 0.014123 -2.036495\n-0.003549 4.977541 2.018126\n4.750372 0.073951 -5.546641\nLi Fe P O F\n2 2 2 9 1\ndirect\n0.740149 0.387381 0.298544 Li\n0.262398 0.616513 0.703198 Li\n0.008142 0.007886 0.499051 Fe\n0.990595 0.997407 0.005255 Fe\n0.318777 0.634847 0.256001 P\n0.679559 0.364729 0.742517 P\n0.631235 0.759961 0.391760 O\n0.374334 0.244777 0.592838 O\n0.139964 0.667858 0.393437 O\n0.877214 0.341226 0.618942 O\n0.308889 0.333490 0.163552 O\n0.683156 0.662197 0.839894 O\n0.234888 0.762477 0.090532 O\n0.749687 0.223711 0.901138 O\n0.887757 0.066183 0.241099 O\n0.113255 0.929357 0.762238 F\n",
"nsites": 16,
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"elements": [
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"F"
],
"chemical_system": "F-Fe-Li-O-P",
"density": 3.1948339009752855,
"density_atomic": 0.08782448772069754,
"volume": 182.18153518735858,
"volume_molar": 6.857017804819789,
"formula_full": "Li2 Fe2 P2 O9 F1",
"formula_reduced": "Li2Fe2P2O9F",
"formula_anonymous": "AB2C2D2E9",
"energy": -115.81863138,
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"updated_at": "2021-11-28T01:36:10.299000Z",
"spacegroup": 1
},
{
"id": "mp-1196143",
"created_at": "2022-09-04T14:41:14.170281Z",
"structure_string": "Na2 U2 Mn1 H8 C12 O28\n1.0\n6.501330 0.009699 0.575042\n2.747599 7.176329 2.018198\n0.059955 -0.050747 12.934751\nNa U Mn H C O\n2 2 1 8 12 28\ndirect\n0.745421 0.838636 0.791156 Na\n0.254579 0.161364 0.208844 Na\n0.764647 0.338148 0.805232 U\n0.235353 0.661852 0.194768 U\n0.500000 0.000000 0.500000 Mn\n0.928361 0.852736 0.578043 H\n0.071639 0.147264 0.421957 H\n0.824233 0.055514 0.603288 H\n0.175767 0.944486 0.396712 H\n0.740806 0.987309 0.306884 H\n0.259194 0.012691 0.693116 H\n0.662315 0.198434 0.318073 H\n0.337685 0.801566 0.681927 H\n0.309124 0.252390 0.776212 C\n0.690876 0.747610 0.223788 C\n0.216714 0.456591 0.781702 C\n0.783286 0.543409 0.218298 C\n0.803174 0.383678 0.545090 C\n0.196826 0.616322 0.454910 C\n0.700623 0.585130 0.561328 C\n0.299377 0.414870 0.438672 C\n0.525254 0.589088 0.978913 C\n0.474746 0.410912 0.021087 C\n0.973835 0.932910 0.974817 C\n0.026165 0.067090 0.025183 C\n0.169714 0.177736 0.770008 O\n0.830286 0.822264 0.229992 O\n0.009952 0.528804 0.790773 O\n0.990048 0.471196 0.209227 O\n0.354408 0.536695 0.775625 O\n0.645592 0.463305 0.224375 O\n0.516014 0.172682 0.776357 O\n0.483986 0.827318 0.223643 O\n0.824284 0.259003 0.634520 O\n0.175716 0.740997 0.365480 O\n0.688796 0.593254 0.659437 O\n0.311204 0.406746 0.340563 O\n0.636569 0.723169 0.483542 O\n0.363431 0.276831 0.516458 O\n0.856982 0.352173 0.455338 O\n0.143018 0.647827 0.544662 O\n0.634886 0.599019 0.892609 O\n0.365114 0.400981 0.107391 O\n0.456356 0.711852 0.032151 O\n0.543644 0.288148 0.967849 O\n0.886136 0.001210 0.882314 O\n0.113864 0.998790 0.117686 O\n0.019595 0.767359 0.027748 O\n0.980405 0.232641 0.972252 O\n0.791466 0.944417 0.599568 O\n0.208534 0.055583 0.400432 O\n0.679710 0.070750 0.356742 O\n0.320290 0.929250 0.643258 O\n",
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],
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"formula_full": "Na2 U2 Mn1 H8 C12 O28",
"formula_reduced": "Na2U2MnH8(C3O7)4",
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"energy": -405.52698706,
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"updated_at": "2021-11-28T01:35:16.776000Z",
"spacegroup": 2
}
]
}