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{
"id": "mp-1044214",
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"structure_string": "Mg1 W4 O8\n1.0\n5.232255 -3.248538 0.000000\n5.232255 3.248538 0.000000\n3.215343 0.000000 5.252720\nMg W O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 W\n0.500000 0.000000 0.500000 W\n0.500000 0.500000 0.000000 W\n0.000000 0.000000 0.000000 W\n0.275877 0.750853 0.750853 O\n0.249147 0.249147 0.724123 O\n0.724123 0.249147 0.249147 O\n0.249147 0.724123 0.249147 O\n0.266008 0.266008 0.266008 O\n0.733992 0.733992 0.733992 O\n0.750853 0.275877 0.750853 O\n0.750853 0.750853 0.275877 O\n",
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{
"id": "mp-757535",
"created_at": "2022-09-04T14:40:32.998504Z",
"structure_string": "Li35 Ru12 O48\n1.0\n5.959827 8.431819 0.000000\n-5.959827 8.431819 0.000000\n0.000000 4.324762 8.884075\nLi Ru O\n35 12 48\ndirect\n0.900399 0.765830 0.166896 Li\n0.765648 0.900366 0.667635 Li\n0.940295 0.561727 0.000722 Li\n0.560363 0.939541 0.499562 Li\n0.732239 0.593494 0.835203 Li\n0.967006 0.359446 0.837715 Li\n0.473965 0.859214 0.833211 Li\n0.858943 0.473828 0.333007 Li\n0.599128 0.733795 0.332371 Li\n0.359888 0.973424 0.334286 Li\n0.891015 0.272481 0.163899 Li\n0.393694 0.772557 0.166899 Li\n0.772099 0.392190 0.673042 Li\n0.273301 0.893804 0.665953 Li\n0.927252 0.072748 0.000000 Li\n0.193095 0.806905 0.000000 Li\n0.436157 0.563843 0.000000 Li\n0.067991 0.932009 0.500000 Li\n0.806810 0.193190 0.500000 Li\n0.567458 0.432542 0.500000 Li\n0.307713 0.692287 0.500000 Li\n0.727519 0.108985 0.836101 Li\n0.227443 0.606306 0.833101 Li\n0.106196 0.726699 0.334047 Li\n0.607810 0.227901 0.326958 Li\n0.640554 0.032994 0.162285 Li\n0.406506 0.267761 0.164797 Li\n0.140786 0.526035 0.166789 Li\n0.526172 0.141057 0.666993 Li\n0.026576 0.640112 0.665714 Li\n0.266205 0.400872 0.667629 Li\n0.438273 0.059705 0.999278 Li\n0.060459 0.439637 0.500438 Li\n0.234170 0.099601 0.833104 Li\n0.099634 0.234352 0.332365 Li\n0.988132 0.845495 0.833102 Ru\n0.846147 0.986282 0.335867 Ru\n0.678550 0.820822 0.000697 Ru\n0.821146 0.677581 0.500974 Ru\n0.655646 0.510045 0.164477 Ru\n0.510653 0.655445 0.665712 Ru\n0.489955 0.344354 0.835523 Ru\n0.344555 0.489347 0.334288 Ru\n0.179178 0.321450 0.999303 Ru\n0.322419 0.178854 0.499026 Ru\n0.154505 0.011868 0.166898 Ru\n0.013717 0.153853 0.664133 Ru\n0.813314 0.926216 0.993548 O\n0.853148 0.741400 0.840090 O\n0.927350 0.809876 0.496363 O\n0.606626 0.965532 0.843058 O\n0.741621 0.851640 0.341649 O\n0.966571 0.606179 0.343061 O\n0.533285 0.893277 0.157056 O\n0.758437 0.647924 0.160381 O\n0.892550 0.531371 0.658583 O\n0.573925 0.685788 0.006456 O\n0.646714 0.759083 0.659743 O\n0.805178 0.446611 0.010210 O\n0.299892 0.940252 0.009254 O\n0.685962 0.574517 0.505892 O\n0.872059 0.223576 0.819004 O\n0.366279 0.727722 0.823141 O\n0.941324 0.299406 0.507471 O\n0.439546 0.801719 0.507189 O\n0.093734 0.979544 0.825490 O\n0.590011 0.484110 0.822603 O\n0.226889 0.866487 0.323747 O\n0.726563 0.365958 0.323069 O\n0.981220 0.091947 0.327618 O\n0.479392 0.592972 0.327199 O\n0.515890 0.409989 0.177397 O\n0.020456 0.906266 0.174510 O\n0.776424 0.127941 0.180996 O\n0.272278 0.633721 0.176859 O\n0.908053 0.018780 0.672382 O\n0.407028 0.520608 0.672801 O\n0.059748 0.700108 0.990746 O\n0.553389 0.194822 0.989790 O\n0.133513 0.773111 0.676253 O\n0.634042 0.273437 0.676931 O\n0.314212 0.426075 0.993544 O\n0.700594 0.058676 0.492529 O\n0.198281 0.560454 0.492811 O\n0.352076 0.241563 0.839619 O\n0.425483 0.314038 0.494108 O\n0.106723 0.466715 0.842944 O\n0.240917 0.353286 0.340257 O\n0.468629 0.107450 0.341417 O\n0.034468 0.393374 0.156942 O\n0.258600 0.146852 0.159910 O\n0.393821 0.033429 0.656939 O\n0.073784 0.186686 0.006452 O\n0.148360 0.258379 0.658351 O\n0.190124 0.072650 0.503637 O\n",
"nsites": 95,
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"elements": [
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],
"chemical_system": "Li-O-Ru",
"density": 4.135587137297532,
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"volume": 892.8883171148217,
"volume_molar": 5.660104345921026,
"formula_full": "Li35 Ru12 O48",
"formula_reduced": "Li35(RuO4)12",
"formula_anonymous": "A12B35C48",
"energy": -599.30610598,
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"spacegroup": 5
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{
"id": "mp-759924",
"created_at": "2022-09-04T14:40:56.191432Z",
"structure_string": "Bi14 S1 O24\n1.0\n8.654797 6.238461 0.000000\n-8.654797 6.238461 0.000000\n0.000000 6.216977 6.234272\nBi S O\n14 1 24\ndirect\n0.216043 0.216043 0.227275 Bi\n0.469230 0.129004 0.812160 Bi\n0.720850 0.059434 0.407421 Bi\n0.444779 0.444779 0.340497 Bi\n0.659541 0.340675 0.997112 Bi\n0.560710 0.560710 0.651818 Bi\n0.941886 0.277601 0.592747 Bi\n0.869657 0.532896 0.190307 Bi\n0.788260 0.788260 0.771790 Bi\n0.129004 0.469230 0.812160 Bi\n0.059434 0.720850 0.407421 Bi\n0.340675 0.659541 0.997112 Bi\n0.277601 0.941886 0.592747 Bi\n0.532896 0.869657 0.190307 Bi\n0.975284 0.975284 0.006130 S\n0.497888 0.007870 0.323697 O\n0.395830 0.239568 0.304223 O\n0.455940 0.298237 0.940127 O\n0.672230 0.179684 0.830527 O\n0.619018 0.380287 0.499809 O\n0.879889 0.118841 0.500351 O\n0.977719 0.119310 0.997425 O\n0.822272 0.331997 0.170132 O\n0.700702 0.544223 0.061748 O\n0.762535 0.604694 0.693217 O\n0.007870 0.497888 0.323697 O\n0.990826 0.500105 0.677582 O\n0.239568 0.395830 0.304223 O\n0.809918 0.809918 0.209857 O\n0.298237 0.455940 0.940127 O\n0.179684 0.672230 0.830527 O\n0.993369 0.993369 0.818257 O\n0.118841 0.879889 0.500351 O\n0.380287 0.619018 0.499809 O\n0.119310 0.977719 0.997425 O\n0.331997 0.822272 0.170132 O\n0.544223 0.700702 0.061748 O\n0.604694 0.762535 0.693217 O\n0.500105 0.990826 0.677582 O\n",
"nsites": 39,
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"elements": [
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"S",
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"chemical_system": "Bi-O-S",
"density": 8.242830447861738,
"density_atomic": 0.057931465433402496,
"volume": 673.209277690965,
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"formula_full": "Bi14 S1 O24",
"formula_reduced": "Bi14SO24",
"formula_anonymous": "AB14C24",
"energy": -243.85425209,
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"updated_at": "2021-11-28T01:34:58.409000Z",
"spacegroup": 8
},
{
"id": "mp-1216661",
"created_at": "2022-09-04T14:40:58.195905Z",
"structure_string": "Ti1 Zn1 Cu2\n1.0\n3.019920 0.000000 0.000000\n0.000000 3.019920 0.000000\n0.000000 0.000000 6.009099\nTi Zn Cu\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.746023 Cu\n0.000000 0.000000 0.253977 Cu\n",
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"Zn",
"Cu"
],
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"volume": 54.802482961421426,
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"formula_full": "Ti1 Zn1 Cu2",
"formula_reduced": "TiZnCu2",
"formula_anonymous": "ABC2",
"energy": -17.66341794,
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"band_gap": 0.0,
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"spacegroup": 123
},
{
"id": "mp-1100742",
"created_at": "2022-09-04T14:40:57.076219Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.470417 6.398201 0.000000\n-1.470417 6.398201 0.000000\n0.000000 0.418661 15.463862\nLi Mn Co O\n9 2 5 16\ndirect\n0.814734 0.814734 0.569396 Li\n0.185266 0.185266 0.430604 Li\n0.561293 0.561293 0.308788 Li\n0.438707 0.438707 0.691212 Li\n0.060890 0.060890 0.821509 Li\n0.684632 0.684632 0.939373 Li\n0.939110 0.939110 0.178491 Li\n0.315368 0.315368 0.060627 Li\n0.000000 0.000000 0.000000 Li\n0.127415 0.127415 0.624883 Mn\n0.872585 0.872585 0.375117 Mn\n0.500000 0.500000 0.500000 Co\n0.243498 0.243498 0.243314 Co\n0.616005 0.616005 0.117078 Co\n0.383995 0.383995 0.882922 Co\n0.756502 0.756502 0.756686 Co\n0.656685 0.656685 0.542705 O\n0.019130 0.019130 0.407463 O\n0.398248 0.398248 0.293503 O\n0.271817 0.271817 0.658801 O\n0.898915 0.898915 0.781715 O\n0.521760 0.521760 0.902301 O\n0.780677 0.780677 0.162043 O\n0.156426 0.156426 0.040372 O\n0.980870 0.980870 0.592537 O\n0.343315 0.343315 0.457295 O\n0.728183 0.728183 0.341199 O\n0.601752 0.601752 0.706497 O\n0.219323 0.219323 0.837957 O\n0.843574 0.843574 0.959628 O\n0.101085 0.101085 0.218284 O\n0.478240 0.478240 0.097699 O\n",
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"density": 4.126120616078911,
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"volume": 290.9687548064087,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -203.22151403,
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"updated_at": "2021-11-28T01:34:58.407000Z",
"spacegroup": 12
},
{
"id": "mp-11481",
"created_at": "2022-09-04T14:40:56.399595Z",
"structure_string": "Mo2 Ir2\n1.0\n2.775346 0.000000 0.000000\n0.000000 4.463059 0.000000\n0.000000 0.000000 4.861714\nMo Ir\n2 2\ndirect\n0.000000 0.250000 0.829139 Mo\n0.000000 0.750000 0.170861 Mo\n0.500000 0.250000 0.325741 Ir\n0.500000 0.750000 0.674259 Ir\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ir-Mo",
"density": 15.891653900705721,
"density_atomic": 0.06642335722007475,
"volume": 60.21978062245705,
"volume_molar": 9.06629988611892,
"formula_full": "Mo2 Ir2",
"formula_reduced": "MoIr",
"formula_anonymous": "AB",
"energy": -40.68498955,
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"energy_uncorrected": -40.68498955,
"band_gap": 0.0,
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"total_magnetization": 4.06e-05,
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"updated_at": "2021-11-28T01:34:58.406000Z",
"spacegroup": 51
},
{
"id": "mp-1177563",
"created_at": "2022-09-04T14:40:52.186159Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.656457 0.000000 0.000000\n-4.169100 -7.606313 0.000000\n-4.049927 2.043289 -14.429230\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.755107 0.702276 0.315552 Li\n0.709609 0.815388 0.552178 Li\n0.717057 0.311495 0.051649 Li\n0.250995 0.826966 0.185220 Li\n0.679843 0.787803 0.830750 Li\n0.678835 0.290623 0.327722 Li\n0.222601 0.741515 0.633997 Li\n0.216312 0.228023 0.133125 Li\n0.744470 0.181147 0.816601 Li\n0.250188 0.320222 0.689745 Li\n0.181021 0.641935 0.978624 Li\n0.176057 0.134001 0.479691 Li\n0.859177 0.714836 0.073577 Mn\n0.355516 0.968882 0.819594 Mn\n0.856099 0.218459 0.572420 Mn\n0.136774 0.775241 0.423901 Mn\n0.643740 0.531181 0.681535 V\n0.353974 0.466776 0.319727 V\n0.639248 0.023674 0.179711 V\n0.140207 0.286440 0.923305 V\n0.950280 0.991948 0.733534 P\n0.948717 0.484518 0.233415 P\n0.255695 0.979415 0.021559 P\n0.531787 0.897287 0.375001 P\n0.454255 0.594962 0.123279 P\n0.754284 0.522542 0.476467 P\n0.255444 0.479556 0.524657 P\n0.538870 0.396795 0.875708 P\n0.456822 0.101035 0.627237 P\n0.758554 0.020682 0.979277 P\n0.044976 0.518945 0.764309 P\n0.041210 0.011187 0.265250 P\n0.839625 0.972405 0.241481 O\n0.917620 0.540058 0.133562 O\n0.923901 0.591653 0.303677 O\n0.670858 0.983141 0.470922 O\n0.920430 0.703763 0.468925 O\n0.648990 0.643956 0.123650 O\n0.441956 0.762828 0.145857 O\n0.542058 0.729640 0.349076 O\n0.791783 0.798759 0.726605 O\n0.791902 0.289521 0.223481 O\n0.102972 0.795459 0.036606 O\n0.330945 0.844814 0.369574 O\n0.061101 0.900262 0.194399 O\n0.296207 0.994147 0.539209 O\n0.812845 0.873461 0.996132 O\n0.697514 0.571131 0.555469 O\n0.299504 0.494359 0.031365 O\n0.427121 0.978087 0.705675 O\n0.612269 0.950644 0.882292 O\n0.805540 0.373684 0.491349 O\n0.691744 0.061971 0.055949 O\n0.081564 0.963723 0.365861 O\n0.411321 0.469154 0.198539 O\n0.601059 0.452991 0.380814 O\n0.845360 0.483710 0.739719 O\n0.142853 0.509305 0.261057 O\n0.418541 0.558728 0.615799 O\n0.418115 0.058289 0.113170 O\n0.906615 0.042997 0.633171 O\n0.589910 0.529843 0.804285 O\n0.305066 0.927904 0.939514 O\n0.193760 0.620924 0.509895 O\n0.575063 0.026641 0.301224 O\n0.307707 0.433134 0.443069 O\n0.193941 0.119435 0.005441 O\n0.937500 0.104924 0.807288 O\n0.677336 0.480668 0.972086 O\n0.923494 0.203131 0.975155 O\n0.650104 0.150069 0.624278 O\n0.187272 0.714336 0.761514 O\n0.180921 0.206473 0.263317 O\n0.447191 0.269370 0.650992 O\n0.547486 0.226396 0.851322 O\n0.100497 0.295106 0.537792 O\n0.338504 0.344871 0.867669 O\n0.063370 0.406229 0.693949 O\n0.086839 0.473620 0.864950 O\n0.141828 0.015534 0.753559 O\n",
"nsites": 80,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.877693114934326,
"density_atomic": 0.08420394951537419,
"volume": 950.0742003246936,
"volume_molar": 7.151850708499678,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -607.83771223,
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"updated_at": "2021-11-28T01:34:58.406000Z",
"spacegroup": 1
},
{
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